diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml
index 48d019ec22..f1a98896f9 100644
--- a/.github/workflows/docker_actions.yml
+++ b/.github/workflows/docker_actions.yml
@@ -23,7 +23,7 @@ jobs:
     timeout-minutes: 420
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           repository: 'nwchemgit/nwchem-dockerfiles'
           fetch-depth: 5
@@ -36,23 +36,18 @@ jobs:
           key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
       - name: Qemu
         id: qemu
-        uses: docker/setup-qemu-action@v1
+        uses: docker/setup-qemu-action@v2
         with:
-          image: crazymax/binfmt:v6.0.0
+          image: tonistiigi/binfmt:qemu-v6.0.0-10
       - name: Available platforms
         run: |
           echo ${{ steps.qemu.outputs.platforms }}
           docker images
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
+        uses: docker/setup-buildx-action@v2
         with:
           driver-opts: |
-              image=moby/buildkit:master
-      - name: Get Arch
-        id: get-arch
-        run: |
-          echo "::set-output name=arch::$(echo ${{matrix.archs }} | sed 's/linux//'|sed  's/\///g' )"
-        shell: bash
+              image=moby/buildkit:v0.10.4
       - name: fetch cache
         if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder  != 'helloworld' )
         run: |
@@ -62,14 +57,13 @@ jobs:
           rsync -av ~/cache/libext* cache/. ; \
           echo "libext cache fetched" ; \
           fi
-      - uses: haya14busa/action-cond@v1
-        id: cache-hit-reporter
-        with:
-          cond: ${{ steps.setup-cache.outputs.cache-hit != '' }}
-          if_true: "Y"
-          if_false: "N"
+          echo "cache_hit=Y" >> $GITHUB_ENV
+      - name: negative-cache-hit-reporter
+        if: (steps.setup-cache.outputs.cache-hit != 'true')
+        run: |
+          echo "cache_hit=N" >> $GITHUB_ENV
       - name: build_schedule
-        uses: docker/build-push-action@v2
+        uses: docker/build-push-action@v3
         with:
           push: false
           context: ${{ matrix.folder }}
@@ -78,7 +72,9 @@ jobs:
           tags: nwchem_image
           build-args: |
             FC=${{ matrix.fc }}
-            CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }}
+            CACHE_HIT=${{ env.cache_hit }}
+            NWCHEM_BRANCH=${{ github.ref_name }}
+            GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }}
       - name: store cache
         run: |
             mkdir -p ~/cache/
diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 4a475fb3d7..7738ba1b93 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -129,6 +129,16 @@ jobs:
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
+          - os: ubuntu-20.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft solvation driver"
+            fc: gfortran
+            cc: gcc
+            use_libxc: -1
+            blas: "internal"
+            blas_size: 8
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
@@ -136,6 +146,7 @@ jobs:
             nwchem_modules: "qmandpw qmd"
             fc: gfortran-11
             cc: gcc-11
+            use_libxc: -1
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
@@ -156,6 +167,7 @@ jobs:
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifort
+            use_openmp: 2
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
@@ -169,6 +181,7 @@ jobs:
             armci_network: SOCKETS
             nwchem_modules: "tce"
             fc: ifort
+            use_openmp: 2
           - os: ubuntu-22.04
             experimental: true 
             mpi_impl: mpich
@@ -194,6 +207,7 @@ jobs:
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifx
+            use_openmp: 2
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: mpich
@@ -206,6 +220,7 @@ jobs:
             armci_network: SOCKETS
             nwchem_modules: "tce"
             fc: ifx
+            use_openmp: 2
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: openmpi
@@ -220,7 +235,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: ifort
-            cc: icc
+            cc: icx
             use_libxc: 1
           - os: macos-11
             experimental: true 
@@ -252,7 +267,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
-            cc: icc
+            cc: icx
             use_simint: 1
           - os: ubuntu-20.04
             experimental: true 
@@ -262,13 +277,13 @@ jobs:
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-11
+          - os: macos-13
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
-            fc: gfortran-10
-            cc: gcc-10
+            fc: gfortran-12
+            xcode_version: 15.0
           - os: macos-12
             experimental: true
             mpi_impl: openmpi
@@ -343,9 +358,10 @@ jobs:
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: Checkout code
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
-          fetch-depth: 40
+          show-progress:
+          fetch-depth: 200
       - name: Get Instruction
         id: get-simd
         run: |
@@ -357,14 +373,7 @@ jobs:
         with:
           path: |
             ~/cache
-            ~/apps
           key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003
-      - name: fetch apps cache
-        if: steps.setup-cache.outputs.cache-hit == 'true'
-        run: |
-          if [[ -f ~/apps/oneapi/setvars.sh ]]; then \
-          echo "apps oneapi cache fetched" ; \
-          export GOT_APPSCACHE="Y" ; fi
       - name: build environment
         run: |
           pwd
diff --git a/.github/workflows/github_actions_archs.yml b/.github/workflows/github_actions_archs.yml
index f5ea009b4e..0f4ae0c066 100644
--- a/.github/workflows/github_actions_archs.yml
+++ b/.github/workflows/github_actions_archs.yml
@@ -57,7 +57,7 @@ jobs:
           path: |
             ~/cache
           key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         name: Checkout
         with:
           fetch-depth: 40
diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml
index 5d299d8dfa..4b00224e59 100644
--- a/.github/workflows/lint_python.yml
+++ b/.github/workflows/lint_python.yml
@@ -11,15 +11,16 @@ jobs:
   lint_python:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v4
         with:
-          python-version: '3.10'
+          python-version: '3.11'
           check-latest: true
       - run: pip install --upgrade pip wheel
       - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear
                          flake8-comprehensions isort mypy pytest pyupgrade safety
       - run: python -m pip  install --upgrade requests
+      - run: python -m pip install 'setuptools>=65.5.1'
       - run: bandit --recursive --skip B101,B110,B306,B307,B311,B605,B607 .
       - run: black --check . || true
       - run: codespell --count
diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index 1a6b6ebdb3..16264b1963 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -519,8 +519,6 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np carbon_fon
 let "myexit+=$?"
-./runtests.mpi.unix procs $np ch5n_nbo
-let "myexit+=$?"
 ./runtests.mpi.unix procs $np tpss tpssh
 let "myexit+=$?"
 #
@@ -532,7 +530,7 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np h2o2_fde
 let "myexit+=$?"
 # tddft gradients
-./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o
+./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o tddftgrad_h2o_cis_lda
 let "myexit+=$?"
 # new xc functionals for 7.0.0
 ./runtests.mpi.unix procs $np dft_rscan
@@ -543,6 +541,12 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np rt_tddft_mocap
 let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_cytosine_cam_cdfit
+let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick
+let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_water_abs_spec
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_ne_n12
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_mfm_ch3
@@ -563,6 +567,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np gw_openshell
 let "myexit+=$?"
+./runtests.mpi.unix procs $np gw_symmetry
+let "myexit+=$?"
 # x2c
 ./runtests.mpi.unix procs $np x2c-h2se
 let "myexit+=$?"
@@ -579,6 +585,16 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np xtb_siosi7
 let "myexit+=$?"
 fi
+./runtests.mpi.unix procs $np h2o_ccca o2_ccca
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dftd3_c6cn
+let "myexit+=$?"
+./runtests.mpi.unix procs $np bare_ecps
+let "myexit+=$?"
+if [[ ! -z "${BUILD_ELPA}" ]]; then
+./runtests.mpi.unix procs $np siosi3_elpa
+let "myexit+=$?"
+fi
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
     echo
@@ -605,6 +621,19 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_r2scan0
 let "myexit+=$?"
+./runtests.mpi.unix procs $np scf_dftguess
+let "myexit+=$?"
+./runtests.mpi.unix procs $np back_to_atguess
+let "myexit+=$?"
+# superheavy elements check
+source ./qa_funcs.sh
+strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
+exit_code=$?
+if [[ $exit_code == 0 ]]; then
+    echo NWChem code ready for superheavy elements
+    ./runtests.mpi.unix procs $np dft_tennessine
+    let "myexit+=$?"
+fi
 #
 ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
 let "myexit+=$?"
@@ -642,6 +671,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np tce_eomsd_eomsol2
 let "myexit+=$?"
+./runtests.mpi.unix procs $np tce_eomccsd_gradient
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np tddftgrad_pyridine_opt 
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np tddftgrad_phenoxy_radical
@@ -685,7 +716,8 @@ echo 'Please check the final values for the last optimized structure.'
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dielsalder
 let "myexit+=$?"
-./runtests.mpi.unix procs $np talc
+np_small=$(get_limit $np 16)
+./runtests.mpi.unix procs $np_small talc
 let "myexit+=$?"
 echo 'The intermediate energy values for the numerical gradient '
 echo 'test may cause some differences.'
diff --git a/QA/nwparse.pl b/QA/nwparse.pl
index 73cb0c66e0..20f164caea 100644
--- a/QA/nwparse.pl
+++ b/QA/nwparse.pl
@@ -18,7 +18,7 @@
 #           Richland, WA 99352-0999
 #
 $quiet = 0;
-$debug = 1;
+$debug = 0;
 $num_argv = @ARGV;
 
 if ($num_argv == 0) {
@@ -166,15 +166,15 @@ foreach $filename (@FILES_TO_PARSE) {
 		if (! $quiet) {
 		    printf " %10s %10.3f %10.3f %10.3f\n", 
 		         $atoms[$iatom], 
-		         set_to_digits($grads[$indx1],4), 
-		         set_to_digits($grads[$indx2],4),
-  		         set_to_digits($grads[$indx3],4);
+		         set_to_digits($grads[$indx1],3), 
+		         set_to_digits($grads[$indx2],3),
+  		         set_to_digits($grads[$indx3],3);
 		}
 		printf FILE_OUTPUT " %10s %10.3f %10.3f %10.3f\n", 
 		         $atoms[$iatom], 
-		         set_to_digits($grads[$indx1],4), 
-		         set_to_digits($grads[$indx2],4),
-  		         set_to_digits($grads[$indx3],4);
+		         set_to_digits($grads[$indx1],3), 
+		         set_to_digits($grads[$indx2],3),
+  		         set_to_digits($grads[$indx3],3);
 	    }
 	    
 	    @atoms = ();
@@ -402,7 +402,7 @@ foreach $filename (@FILES_TO_PARSE) {
           }
         }
 
-	if (/Excitation energy/ || /Rotatory /) {
+	if (/Excitation energy/ || /Rotatory / || /IBO loc: largest element in /) {
 	    if ($debug) {print "\ndebug: $_";}
 	    @line_tokens = split(' ');
 	    $num_line_tokens = @line_tokens;
@@ -670,8 +670,6 @@ sub set_to_digits
     for ($i = 0; $i < $digits ; $i++) {$value *= 10.0;}
     if ($value < 0.0) {$value -= 0.5;}
     else              {$value += 0.5;}
-    if ($value < 0.0) {$value -= 5*10.**(-2);}
-    else              {$value += 5*10.**(-2);}
     $value = int ($value);
     for ($i = 0; $i < $digits ; $i++) {$value /= 10.0;}
     if (abs($value) == 0.0) {$value = 0.0;}
diff --git a/QA/qa_funcs.sh b/QA/qa_funcs.sh
new file mode 100644
index 0000000000..3cd5c15483
--- /dev/null
+++ b/QA/qa_funcs.sh
@@ -0,0 +1,41 @@
+#!/usr/bin/env bash
+get_nwchem_top(){
+    if [[ -z "${NWCHEM_TOP}" ]]; then
+	DIRQA=`dirname "$0"`
+	MYPWD=`pwd`
+	NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
+    fi
+    echo $NWCHEM_TOP
+}
+
+get_nwchem_target(){
+    if [[ -z "${NWCHEM_TARGET}" ]]; then
+	UNAME_S=$(uname -s)
+	if [[ ${UNAME_S} == Linux ]]; then
+	    NWCHEM_TARGET=LINUX64
+	elif [[ ${UNAME_S} == Darwin ]]; then
+	    NWCHEM_TARGET=MACX64
+	else
+	    echo
+	    echo You must define NWCHEM_TARGET in your environment to be the name
+	    echo of the machine you wish to build for ... for example
+	    echo     export NWCHEM_TARGET=SOLARIS
+	    echo Known targets are SOLARIS, ...
+	    echo See the INSTALL instructions for a complete list
+	    echo ${UNAME_S}
+	    exit 1
+	fi
+    fi
+    echo $NWCHEM_TARGET
+}    
+get_nwchem_executable(){
+    NWCHEM_TOP=$(get_nwchem_top)
+    NWCHEM_TARGET=$(get_nwchem_target)
+    if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
+	NWCHEM=$NWCHEM_EXECUTABLE
+    else
+	NWCHEM=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem
+    fi
+    echo $NWCHEM
+}
+
diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix
index 905e682a0c..cbecbd4759 100755
--- a/QA/runtests.mpi.unix
+++ b/QA/runtests.mpi.unix
@@ -32,30 +32,14 @@
 export HYDRA_DEBUG=0
 # find memory leaks using  this glibc feature that
 # initialized memory blocks to non-zero values
-export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
+if [[ -z "${USE_ASAN}" ]]; then
+    export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
+fi    
+source ./qa_funcs.sh
+NWCHEM=$(get_nwchem_executable)
+NWCHEM_TOP=$(get_nwchem_top)
+NWCHEM_TARGET=$(get_nwchem_target)
 
-if [[ -z "${NWCHEM_TARGET}" ]]; then
-    UNAME_S=$(uname -s)
-  if [[ ${UNAME_S} == Linux ]]; then
-    NWCHEM_TARGET=LINUX64
-  elif [[ ${UNAME_S} == Darwin ]]; then
-    NWCHEM_TARGET=MACX64
-  else
-      echo
-      echo You must define NWCHEM_TARGET in your environment to be the name
-      echo of the machine you wish to build for ... for example
-      echo     export NWCHEM_TARGET=SOLARIS
-      echo Known targets are SOLARIS, ...
-      echo See the INSTALL instructions for a complete list
-      echo ${UNAME_S}
-      exit 1
-      fi
-fi
-if [[ -z "${NWCHEM_TOP}" ]]; then
-    DIRQA=`dirname "$0"`
-    MYPWD=`pwd`
-    NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
-fi
 if [[ ! -z "${BUILD_MPICH}" ]]; then
     export MPIRUN_PATH=$NWCHEM_TOP/src/libext/bin/mpiexec
     export LD_LIBRARY_PATH=$NWCHEM_TOP/src/libext/lib:$LD_LIBRARY_PATH
@@ -72,8 +56,6 @@ else
   NONSTD_MPI=0
 fi
 
- NWCHEM_PROJ_PATH=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}
-
 if [[ $# -eq 0 ]] ; then
    goto USAGE
 fi
@@ -100,12 +82,6 @@ done
 
  CURDIR=$(pwd)
 
- # Figure out where the executable is.
-if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
-  NWCHEM=$NWCHEM_EXECUTABLE
-else
-  NWCHEM=${NWCHEM_PROJ_PATH}/nwchem
-fi
 
 if [[ -x $"NWCHEM" ]]; then
   echo failed: cannot execute \"$NWCHEM\"
@@ -223,6 +199,7 @@ do
   echo "     copying input and verified output files"
 
    OUTPUTFILE=${STUB}.out
+   ERRORFILE=${STUB}.err
    INPUTFILE=${STUB}.nw
 
 #
@@ -352,17 +329,17 @@ sync
     if [ $NPROC -gt 0 ]; then
       if [ $NONSTD_MPI -ne 0 ]; then
       if [ -z $USE_SLEEPLOOP ]; then
-          ${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE}
+          ${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE}
 	else
-          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
+          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
 	fi
         runstatus=$?
       else
-        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE
+          $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
         runstatus=$?
       fi
     else
-       $NWCHEM $INPUTFILE >& $OUTPUTFILE
+       $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
        runstatus=$?
     fi
     [ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE
@@ -391,19 +368,19 @@ sync
 #       know what we are doing (i.e. above this script) and simply use that
 #       verbatim. Set MPIRUN_PATH for this purpose, its value is transfered 
 #       to MPIRUN at some point in this script.
-        $MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
+        $MPIRUN $NWCHEM $INPUTFILE  2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
         runstatus=$?
       else
 #       In the case of standard MPI we construct the appropriate command here.
       if [ -z $USE_SLEEPLOOP ]; then
-        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE}
+        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> ${TESTOUTPUTS}/${ERRORFILE} 1> ${TESTOUTPUTS}/${OUTPUTFILE}
       else
-          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
+          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  2> $ERRORFILE 1> $OUTPUTFILE
       fi
         runstatus=$?
       fi
     else
-      $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
+      $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
        runstatus=$?
     fi
 #
@@ -413,6 +390,7 @@ sync
     echo "     NWChem execution failed"
     let "overall_status+=1"
     tail -50 $TESTOUTPUTS/$OUTPUTFILE
+    cat $TESTOUTPUTS/$ERRORFILE
     continue
   fi
    time=(60 "$x")
@@ -464,6 +442,7 @@ sync
 
     diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
     diff1status=$?
+    cat ${ERRORFILE}
 #
   fi
 #
diff --git a/QA/tests/adft_he2+/adft_he2+.out b/QA/tests/adft_he2+/adft_he2+.out
index 37382dd907..bb62dd7eb1 100644
--- a/QA/tests/adft_he2+/adft_he2+.out
+++ b/QA/tests/adft_he2+/adft_he2+.out
@@ -1,5 +1,6 @@
- argument  1 = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw
-
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
 
 
 ============================== echo of input deck ==============================
@@ -95,26 +96,26 @@ task dft gradient
 
                                          
                                          
-
-
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
-
-
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
-                              Copyright (c) 1994-2020
+ 
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -130,21 +131,21 @@ task dft gradient
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /data/edo/nwchem/nwchem-adft-pull3/bin/LINUX64/nwchem
-    date            = Mon Aug 15 16:38:12 2022
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Thu Dec 15 11:03:36 2022
 
-    compiled        = Mon_Aug_15_16:32:30_2022
-    source          = /data/edo/nwchem/nwchem-adft-pull3
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-4081-gff88c6166e
+    compiled        = Wed_Dec_14_18:03:49_2022
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4232-g9621f8a386
     ga revision     = 5.8.1
     use scalapack   = T
-    input           = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw
     prefix          = he2+.
     data base       = ./he2+.db
     status          = startup
-    nproc           =        3
+    nproc           =        2
     time left       =     -1s
 
 
@@ -152,50 +153,50 @@ task dft gradient
            Memory information
            ------------------
 
-    heap     =   26214398 doubles =    200.0 Mbytes
-    stack    =   26214395 doubles =    200.0 Mbytes
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
     global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857593 doubles =    800.0 Mbytes
+    total    =  104857597 doubles =    800.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
+ 
   0 permanent = .
   0 scratch   = .
-
-
-
-
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                                he2+ hcth functional
                                --------------------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
-
-
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 he                   2.0000     0.00000000     0.58000000     0.00000000
     2 he                   2.0000     0.00000000    -0.58000000     0.00000000
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       he                 4.002600
-
+ 
 
  Effective nuclear repulsion energy (a.u.)       1.8247491345
 
@@ -204,20 +205,20 @@ task dft gradient
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
-
+ 
       Symmetry information
       --------------------
-
+ 
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     1
-
+ 
       Symmetry unique atoms
-
+ 
      1
-
-                      Basis "ao basis" -> "" (cartesian)
+ 
+                      Basis "ao basis" -> "" (spherical)
                       -----
   he (Helium)
   -----------
@@ -226,76 +227,76 @@ task dft gradient
   1 S  3.83549367E+01  0.023814
   1 S  5.76890815E+00  0.154909
   1 S  1.23994070E+00  0.469981
-
+ 
   2 S  2.97578160E-01  1.000000
-
+ 
   3 P  1.00000000E+00  1.000000
+ 
 
 
-
- Summary of "ao basis" -> "" (cartesian)
+ Summary of "ao basis" -> "" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
  he                         def2-svp                 3        5   2s1p
 
 
-                      Basis "cd basis" -> "" (cartesian)
+                      Basis "cd basis" -> "" (spherical)
                       -----
   he (Helium)
   -----------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  1.18054800E+02  1.000000
-
+ 
   2 S  6.55859900E+01  1.000000
-
+ 
   3 S  3.64366600E+01  1.000000
-
+ 
   4 S  2.02425900E+01  1.000000
-
+ 
   5 S  1.12458800E+01  1.000000
-
+ 
   6 S  6.24771300E+00  1.000000
-
+ 
   7 S  3.47095200E+00  1.000000
-
+ 
   8 S  1.92830600E+00  1.000000
-
+ 
   9 S  1.07128100E+00  1.000000
-
+ 
  10 S  5.95156300E-01  1.000000
-
+ 
  11 P  5.19031300E+00  1.000000
-
+ 
  12 P  2.59515600E+00  1.000000
-
+ 
  13 P  1.29757800E+00  1.000000
-
+ 
  14 D  4.40000000E+00  1.000000
-
+ 
  15 D  2.00000000E+00  1.000000
+ 
 
 
-
- Summary of "cd basis" -> "" (cartesian)
+ Summary of "cd basis" -> "" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
- he                     def2-svp-autoaux            15       31   10s3p2d
-
+ he                     def2-svp-autoaux            15       29   10s3p2d
 
 
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                                he2+ hcth functional
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -304,14 +305,14 @@ task dft gradient
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -327,21 +328,21 @@ task dft gradient
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                         HCTH  Method XC Functional
                          HCTH  Exchange Functional  1.000          
                       HCTH  Correlation Functional  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -353,7 +354,7 @@ task dft gradient
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -368,7 +369,7 @@ task dft gradient
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -377,14 +378,14 @@ task dft gradient
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-08
 
-
+ 
       Superposition of Atomic Density Guess
       -------------------------------------
-
+ 
  Sum of atomic energies:          -5.71032090
 
  Renormalizing density from       4.00 to      3
-
+ 
       Non-variational initial energy
       ------------------------------
 
@@ -393,11 +394,11 @@ task dft gradient
  2-e energy   =       2.105458
  HOMO         =      -1.160419
  LUMO         =       0.881790
-
-
+ 
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
@@ -406,18 +407,18 @@ task dft gradient
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 b1          7 a1          8 b2          9 a2         10 b2      
-
-
+ 
+ 
    Symmetry analysis of molecular orbitals - initial beta
    ------------------------------------------------------
-
+ 
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
@@ -426,235 +427,288 @@ task dft gradient
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 b1          7 a1          8 b2          9 a2         10 b2      
-
-   Time after variat. SCF:      2.7
-
+ 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./he2+.movecs
+   Time after variat. SCF:      0.3
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52268684
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52268450
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      2.7
+   Time prior to 1st pass:      0.3
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   = 337750284
+ Max. records in memory =      5        Max. recs in file   =    309761
 
- Grid integrated density:       2.999895287877
+ Grid integrated density:       2.999621580444
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
            Memory utilization after 1st SCF pass: 
            Heap Space remaining (MW):        0.00                   6
-          Stack Space remaining (MW):       26.21            26211588
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0268276651 -6.85D+00  1.60D-02  3.61D-02     2.8
-                                                     2.47D-03  2.06D-03
- Grid integrated density:       3.000035221142
+ d= 0,ls=0.0,diis     1     -5.0268499923 -6.85D+00  1.60D-02  3.61D-02     0.3
+                                                     2.48D-03  2.06D-03
+ Grid integrated density:       2.999788299590
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -5.0356851988 -8.86D-03  1.35D-03  3.43D-04     3.0
-                                                     1.40D-03  6.49D-04
- Grid integrated density:       3.000037891957
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0356995067 -8.85D-03  1.35D-03  3.42D-04     0.4
+                                                     1.39D-03  6.43D-04
+ Grid integrated density:       2.999794953502
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3     -5.0359141626 -2.29D-04  1.94D-04  5.70D-06     3.3
-                                                     6.45D-05  2.57D-06
- Grid integrated density:       3.000040292876
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4     -5.0359165525 -2.39D-06  4.74D-06  1.77D-08     3.5
-                                                     1.58D-06  9.37D-10
- Grid integrated density:       3.000040351237
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5     -5.0359165849 -3.23D-08  2.73D-07  1.41D-11     3.8
-                                                     3.88D-07  1.06D-10
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
-         Total DFT energy =       -5.035916584855
-      One electron energy =       -8.750945764094
-           Coulomb energy =        3.573917939108
-    Exchange-Corr. energy =       -1.683637894352
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     3     -5.0359272528 -2.28D-04  1.94D-04  5.66D-06     0.4
+                                                     6.51D-05  2.51D-06
+ Grid integrated density:       2.999797503008
+ Requested integration accuracy:   0.10E-05
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0359294128 -2.16D-06  4.58D-06  1.66D-08     0.4
+                                                     1.40D-06  7.85D-10
+ Grid integrated density:       2.999797526010
+ Requested integration accuracy:   0.10E-05
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     5     -5.0359294166 -3.81D-09  2.73D-07  1.46D-11     0.4
+                                                     3.87D-07  1.04D-10
+
+
+         Total DFT energy =       -5.035929416566
+      One electron energy =       -8.750948154671
+           Coulomb energy =        3.573895894503
+    Exchange-Corr. energy =       -1.683626290879
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000040351237
-
-     Total iterative time =      1.0s
+ Numeric. integr. density =        2.999797526010
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.366592D+00  Symmetry=a1
-              MO Center=  0.0D+00,  3.5D-17, -1.4D-15, r^2= 5.4D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.366624D+00  Symmetry=a1
+              MO Center=  1.3D-35, -1.3D-17, -2.7D-17, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.466006  1 He s                  6      0.466006  2 He s          
-     2      0.238244  1 He s                  7      0.238244  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.111669D+00  Symmetry=b2
-              MO Center= -4.6D-55,  1.4D-17, -9.3D-16, r^2= 6.6D-01
+     1      0.466026  1 He s                  6      0.466026  2 He s          
+     2      0.238218  1 He s                  7      0.238218  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.111670D+00  Symmetry=b2
+              MO Center=  6.4D-37, -2.2D-17, -7.2D-17, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.528598  1 He s                  6     -0.528598  2 He s          
-     2      0.350481  1 He s                  7     -0.350481  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 5.795544D-01  Symmetry=a1
-              MO Center=  1.8D-55,  3.5D-17, -1.7D-14, r^2= 1.2D+00
+     1      0.528531  1 He s                  6     -0.528531  2 He s          
+     2      0.350579  1 He s                  7     -0.350579  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 5.796067D-01  Symmetry=a1
+              MO Center=  8.7D-38, -2.5D-17,  1.4D-15, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.768762  1 He s                  6      0.768762  2 He s          
-     2     -0.741658  1 He s                  7     -0.741658  2 He s          
-     4     -0.184165  1 He py                 9      0.184165  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 5.971732D-01  Symmetry=b2
-              MO Center= -6.9D-69, -1.2D-16, -5.2D-15, r^2= 1.5D+00
+     1      0.768398  1 He s                  6      0.768398  2 He s          
+     2     -0.741521  1 He s                  7     -0.741521  2 He s          
+     4     -0.184954  1 He py                 9      0.184954  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 5.969456D-01  Symmetry=b2
+              MO Center=  1.8D-53,  2.0D-18,  4.5D-16, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.165339  1 He s                  7     -1.165339  2 He s          
-     1     -0.744315  1 He s                  6      0.744315  2 He s          
-     4      0.073663  1 He py                 9      0.073663  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 7.679796D-01  Symmetry=a1
-              MO Center=  5.9D-27,  2.3D-16, -1.9D-15, r^2= 6.1D-01
+     2      1.165465  1 He s                  7     -1.165465  2 He s          
+     1     -0.744406  1 He s                  6      0.744406  2 He s          
+     4      0.073438  1 He py                 9      0.073438  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 7.676451D-01  Symmetry=a1
+              MO Center= -4.2D-39, -9.5D-17,  4.3D-16, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.591800  1 He py                 9     -0.591800  2 He py         
-     1      0.257504  1 He s                  6      0.257504  2 He s          
-     2     -0.109045  1 He s                  7     -0.109045  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 8.453880D-01  Symmetry=b1
-              MO Center= -6.4D-27,  9.7D-16,  1.6D-38, r^2= 6.6D-01
+     4      0.591553  1 He py                 9     -0.591553  2 He py         
+     1      0.258551  1 He s                  6      0.258551  2 He s          
+     2     -0.110024  1 He s                  7     -0.110024  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.453183D-01  Symmetry=b1
+              MO Center= -1.3D-35,  1.9D-17, -7.0D-57, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    7  Occ=0.000000D+00  E= 8.453880D-01  Symmetry=a1
-              MO Center=  5.1D-28,  1.0D-16,  2.0D-14, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.453183D-01  Symmetry=a1
+              MO Center= -3.5D-66, -1.1D-17, -1.8D-15, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    8  Occ=0.000000D+00  E= 1.238318D+00  Symmetry=a2
-              MO Center=  4.3D-34, -9.6D-16,  1.6D-68, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.238112D+00  Symmetry=a2
+              MO Center= -2.8D-37, -3.8D-18, -2.2D-89, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector    9  Occ=0.000000D+00  E= 1.238318D+00  Symmetry=b2
-              MO Center= -1.8D-49,  4.7D-19,  5.4D-15, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.238112D+00  Symmetry=b2
+              MO Center=  8.6D-78,  0.0D+00, -2.6D-16, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector   10  Occ=0.000000D+00  E= 2.118666D+00  Symmetry=b2
-              MO Center= -1.5D-34, -2.0D-16,  6.6D-16, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.119200D+00  Symmetry=b2
+              MO Center= -2.6D-39,  1.1D-16, -1.2D-16, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.981856  1 He py                 9      0.981856  2 He py         
-     2     -0.702113  1 He s                  7      0.702113  2 He s          
-     1      0.178302  1 He s                  6     -0.178302  2 He s          
-
-
+     4      0.981872  1 He py                 9      0.981872  2 He py         
+     2     -0.701854  1 He s                  7      0.701854  2 He s          
+     1      0.178122  1 He s                  6     -0.178122  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.260559D+00  Symmetry=a1
-              MO Center=  6.7D-33, -8.3D-16,  9.8D-16, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.260580D+00  Symmetry=a1
+              MO Center=  1.6D-34,  1.5D-17,  3.8D-15, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.431481  1 He s                  6      0.431481  2 He s          
-     2      0.267156  1 He s                  7      0.267156  2 He s          
-     4     -0.032471  1 He py                 9      0.032471  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.784580D-01  Symmetry=b2
-              MO Center= -1.5D-56,  8.0D-16,  6.9D-16, r^2= 7.0D-01
+     1      0.431505  1 He s                  6      0.431505  2 He s          
+     2      0.267131  1 He s                  7      0.267131  2 He s          
+     4     -0.032488  1 He py                 9      0.032488  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.784741D-01  Symmetry=b2
+              MO Center= -3.8D-32,  1.2D-16,  2.5D-15, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.496530  1 He s                  6     -0.496530  2 He s          
-     2      0.403709  1 He s                  7     -0.403709  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.362678D-01  Symmetry=a1
-              MO Center=  1.4D-26, -7.9D-15,  6.4D-15, r^2= 1.2D+00
+     1      0.496500  1 He s                  6     -0.496500  2 He s          
+     2      0.403750  1 He s                  7     -0.403750  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.363085D-01  Symmetry=a1
+              MO Center= -2.5D-36, -9.3D-17,  3.1D-14, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.766904  1 He s                  6      0.766904  2 He s          
-     2     -0.725183  1 He s                  7     -0.725183  2 He s          
-     4     -0.220568  1 He py                 9      0.220568  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.514793D-01  Symmetry=b2
-              MO Center=  2.9D-28,  7.7D-15,  1.9D-15, r^2= 1.4D+00
+     1      0.766592  1 He s                  6      0.766592  2 He s          
+     2     -0.725057  1 He s                  7     -0.725057  2 He s          
+     4     -0.221105  1 He py                 9      0.221105  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.514407D-01  Symmetry=b2
+              MO Center=  1.6D-32, -1.7D-16,  9.3D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.153859  1 He s                  7     -1.153859  2 He s          
-     1     -0.765887  1 He s                  6      0.765887  2 He s          
-     4      0.068017  1 He py                 9      0.068017  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.193018D-01  Symmetry=a1
-              MO Center= -6.6D-28,  2.7D-16,  1.3D-15, r^2= 6.1D-01
+     2      1.153919  1 He s                  7     -1.153919  2 He s          
+     1     -0.765928  1 He s                  6      0.765928  2 He s          
+     4      0.067907  1 He py                 9      0.067907  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.191435D-01  Symmetry=a1
+              MO Center= -1.7D-29, -5.6D-17,  6.2D-15, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.578773  1 He py                 9     -0.578773  2 He py         
-     1      0.316461  1 He s                  6      0.316461  2 He s          
-     2     -0.146437  1 He s                  7     -0.146437  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.064439D-01  Symmetry=a1
-              MO Center=  4.9D-23,  2.1D-17, -8.7D-15, r^2= 6.6D-01
+     4      0.578567  1 He py                 9     -0.578567  2 He py         
+     1      0.317181  1 He s                  6      0.317181  2 He s          
+     2     -0.147108  1 He s                  7     -0.147108  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.064014D-01  Symmetry=a1
+              MO Center= -2.3D-48,  1.9D-17, -4.1D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.064439D-01  Symmetry=b1
-              MO Center= -4.9D-23,  1.0D-15, -2.8D-31, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.064014D-01  Symmetry=b1
+              MO Center=  1.7D-29,  1.9D-17,  5.6D-49, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.314274D+00  Symmetry=b2
-              MO Center= -2.2D-47,  2.0D-17, -2.2D-15, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.314115D+00  Symmetry=b2
+              MO Center= -5.4D-26,  1.8D-17, -1.0D-14, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.314274D+00  Symmetry=a2
-              MO Center= -3.0D-28, -1.1D-15, -9.9D-62, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.314115D+00  Symmetry=a2
+              MO Center=  5.4D-26,  0.0D+00, -2.9D-37, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.197189D+00  Symmetry=b2
-              MO Center=  1.4D-33, -2.0D-16, -3.9D-16, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.197398D+00  Symmetry=b2
+              MO Center=  1.7D-28, -5.6D-17, -1.7D-15, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982335  1 He py                 9      0.982335  2 He py         
-     2     -0.692419  1 He s                  7      0.692419  2 He s          
-     1      0.179128  1 He s                  6     -0.179128  2 He s          
-
+     4      0.982342  1 He py                 9      0.982342  2 He py         
+     2     -0.692293  1 He s                  7      0.692293  2 He s          
+     1      0.179037  1 He s                  6     -0.179037  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
@@ -669,7 +723,7 @@ task dft gradient
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7520 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -680,26 +734,26 @@ task dft gradient
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
+ 
      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      0.000000      0.000000     -0.000000      0.000000
-
-     2   2 0 0     -0.962883     -0.606753     -0.356130      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.962888     -0.606786     -0.356101      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      0.436459     -3.088497     -1.280268      4.805224
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -0.962883     -0.606753     -0.356130      0.000000
-
-
+     2   0 2 0      0.436435     -3.088591     -1.280198      4.805224
+     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 0 2     -0.962888     -0.606786     -0.356101      0.000000
+ 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -715,21 +769,21 @@ task dft gradient
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                         HCTH  Method XC Functional
                          HCTH  Exchange Functional  1.000          
                       HCTH  Correlation Functional  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -741,7 +795,7 @@ task dft gradient
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -756,7 +810,7 @@ task dft gradient
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -767,15 +821,15 @@ task dft gradient
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                                he2+ hcth functional
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -787,37 +841,37 @@ task dft gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.006813   0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.006813   0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.006757   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.006757   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.00   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.00   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        1.2s     wall:        3.2s
-
-
+ Task  times  cpu:        0.2s     wall:        0.2s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                               he2+ hcth147 functional
                               -----------------------
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                               he2+ hcth147 functional
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -826,14 +880,14 @@ task dft gradient
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -849,21 +903,21 @@ task dft gradient
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                      HCTH147  Method XC Functional
                       HCTH147  Exchange Functional  1.000          
                    HCTH147  Correlation Functional  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -875,7 +929,7 @@ task dft gradient
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -890,7 +944,7 @@ task dft gradient
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -904,252 +958,281 @@ task dft gradient
 
 he2+ hcth functional
 
-
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 b1          7 a1          8 a2          9 b2         10 b2      
-
-
+ 
+ 
    Symmetry analysis of molecular orbitals - initial beta
    ------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 a1          7 b1          8 b2          9 a2         10 b2      
-
-   Time after variat. SCF:      4.2
-
+ 
+   Time after variat. SCF:      0.5
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52251324
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52251090
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      4.2
+   Time prior to 1st pass:      0.5
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   = 337750284
+ Max. records in memory =      5        Max. recs in file   =    309761
 
- Grid integrated density:       3.000040260602
+ Grid integrated density:       2.999797514637
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  58
-          Stack Space remaining (MW):       26.21            26211588
+           Heap Space remaining (MW):        0.00                   6
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0363249686 -6.86D+00  4.70D-04  4.07D-05     4.3
-                                                     4.92D-04  6.65D-05
- Grid integrated density:       3.000042353132
+ d= 0,ls=0.0,diis     1     -5.0363876316 -6.86D+00  4.79D-04  3.97D-05     0.5
+                                                     4.84D-04  6.41D-05
+ Grid integrated density:       2.999801788560
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -5.0363485580 -2.36D-05  1.09D-04  2.23D-06     4.5
-                                                     5.27D-05  9.75D-07
- Grid integrated density:       3.000042452946
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0364103039 -2.27D-05  1.08D-04  2.21D-06     0.5
+                                                     5.25D-05  9.73D-07
+ Grid integrated density:       2.999802261653
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3     -5.0363490093 -4.51D-07  2.47D-06  2.01D-09     4.6
-                                                     3.88D-06  7.08D-09
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0364110311 -7.27D-07  2.28D-06  1.81D-09     0.6
+                                                     3.65D-06  6.53D-09
 
 
-         Total DFT energy =       -5.036349009345
-      One electron energy =       -8.748662436199
-           Coulomb energy =        3.568783565803
-    Exchange-Corr. energy =       -1.681219273432
+         Total DFT energy =       -5.036411031144
+      One electron energy =       -8.748675207988
+           Coulomb energy =        3.568757875232
+    Exchange-Corr. energy =       -1.681242832869
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000042452946
-
-     Total iterative time =      0.4s
+ Numeric. integr. density =        2.999802261653
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.370885D+00  Symmetry=a1
-              MO Center=  1.3D-31, -5.9D-16,  1.2D-11, r^2= 5.5D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.370939D+00  Symmetry=a1
+              MO Center=  0.0D+00,  1.9D-17, -6.4D-16, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.464734  1 He s                  6      0.464734  2 He s          
-     2      0.239372  1 He s                  7      0.239372  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.115127D+00  Symmetry=b2
-              MO Center=  1.5D-29,  6.8D-16,  1.7D-11, r^2= 6.6D-01
+     1      0.464804  1 He s                  6      0.464804  2 He s          
+     2      0.239289  1 He s                  7      0.239289  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.115128D+00  Symmetry=b2
+              MO Center= -2.1D-54,  2.7D-17, -4.8D-16, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.528004  1 He s                  6     -0.528004  2 He s          
-     2      0.351669  1 He s                  7     -0.351669  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 5.692675D-01  Symmetry=a1
-              MO Center=  1.5D-25,  1.1D-14,  5.9D-11, r^2= 1.2D+00
+     1      0.527845  1 He s                  6     -0.527845  2 He s          
+     2      0.351885  1 He s                  7     -0.351885  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 5.697534D-01  Symmetry=a1
+              MO Center=  1.9D-27,  7.7D-15, -4.8D-15, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.772771  1 He s                  6      0.772771  2 He s          
-     2     -0.742697  1 He s                  7     -0.742697  2 He s          
-     4     -0.176337  1 He py                 9      0.176337  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 5.894635D-01  Symmetry=b2
-              MO Center=  1.7D-24, -1.1D-14,  3.6D-11, r^2= 1.5D+00
+     1      0.771920  1 He s                  6      0.771920  2 He s          
+     2     -0.742408  1 He s                  7     -0.742408  2 He s          
+     4     -0.178227  1 He py                 9      0.178227  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 5.889757D-01  Symmetry=b2
+              MO Center= -5.4D-29, -7.5D-15, -1.5D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.166427  1 He s                  7     -1.166427  2 He s          
-     1     -0.744995  1 He s                  6      0.744995  2 He s          
-     4      0.071808  1 He py                 9      0.071808  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 7.645557D-01  Symmetry=a1
-              MO Center= -1.8D-25,  6.7D-18, -5.2D-11, r^2= 6.1D-01
+     2      1.166594  1 He s                  7     -1.166594  2 He s          
+     1     -0.745179  1 He s                  6      0.745179  2 He s          
+     4      0.071457  1 He py                 9      0.071457  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 7.637050D-01  Symmetry=a1
+              MO Center=  5.5D-29, -1.6D-16, -4.1D-16, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.594174  1 He py                 9     -0.594174  2 He py         
-     1      0.247611  1 He s                  6      0.247611  2 He s          
-     2     -0.099039  1 He s                  7     -0.099039  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 8.420897D-01  Symmetry=a1
-              MO Center= -8.1D-20, -9.0D-17, -1.9D-11, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.420897D-01  Symmetry=b1
-              MO Center=  8.1D-20, -4.4D-16, -3.4D-28, r^2= 6.6D-01
+     4      0.593606  1 He py                 9     -0.593606  2 He py         
+     1      0.250122  1 He s                  6      0.250122  2 He s          
+     2     -0.101381  1 He s                  7     -0.101381  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.417983D-01  Symmetry=b1
+              MO Center= -1.9D-27, -1.1D-15, -2.4D-36, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.235874D+00  Symmetry=b2
-              MO Center= -5.9D-45,  4.7D-19, -6.1D-11, r^2= 7.2D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.417983D-01  Symmetry=a1
+              MO Center=  7.8D-31,  1.9D-17,  5.9D-15, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.235874D+00  Symmetry=a2
-              MO Center= -1.7D-24,  3.7D-16,  9.5D-58, r^2= 7.2D-01
+     5      0.677136  1 He pz                10      0.677136  2 He pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.235423D+00  Symmetry=a2
+              MO Center=  5.4D-29,  9.8D-16, -1.5D-63, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.111939D+00  Symmetry=b2
-              MO Center= -1.1D-33, -2.0D-17,  7.8D-12, r^2= 8.3D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.235423D+00  Symmetry=b2
+              MO Center= -3.2D-50,  0.0D+00,  1.7D-15, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982001  1 He py                 9      0.982001  2 He py         
-     2     -0.699709  1 He s                  7      0.699709  2 He s          
-     1      0.177223  1 He s                  6     -0.177223  2 He s          
-
-
+     5      0.741445  1 He pz                10     -0.741445  2 He pz         
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.113531D+00  Symmetry=b2
+              MO Center=  0.0D+00,  0.0D+00,  1.9D-16, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.982025  1 He py                 9      0.982025  2 He py         
+     2     -0.699320  1 He s                  7      0.699320  2 He s          
+     1      0.176919  1 He s                  6     -0.176919  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.265144D+00  Symmetry=a1
-              MO Center=  1.4D-32, -5.7D-16, -3.1D-12, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.265192D+00  Symmetry=a1
+              MO Center=  1.1D-32, -2.9D-16,  4.3D-15, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.429358  1 He s                  6      0.429358  2 He s          
-     2      0.269162  1 He s                  7      0.269162  2 He s          
-     4     -0.031855  1 He py                 9      0.031855  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.834023D-01  Symmetry=b2
-              MO Center=  3.7D-56,  5.7D-16, -2.8D-12, r^2= 7.0D-01
+     1      0.429420  1 He s                  6      0.429420  2 He s          
+     2      0.269100  1 He s                  7      0.269100  2 He s          
+     4     -0.031893  1 He py                 9      0.031893  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.834912D-01  Symmetry=b2
+              MO Center=  6.3D-29,  3.5D-16,  2.9D-15, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.493850  1 He s                  6     -0.493850  2 He s          
-     2      0.407846  1 He s                  7     -0.407846  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.226661D-01  Symmetry=a1
-              MO Center=  2.1D-28, -1.0D-15,  1.6D-11, r^2= 1.2D+00
+     1      0.493695  1 He s                  6     -0.493695  2 He s          
+     2      0.408053  1 He s                  7     -0.408053  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.228736D-01  Symmetry=a1
+              MO Center=  1.1D-28,  3.6D-15,  3.4D-14, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.767614  1 He s                  6      0.767614  2 He s          
-     2     -0.724218  1 He s                  7     -0.724218  2 He s          
-     4     -0.221535  1 He py                 9      0.221535  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.368614D-01  Symmetry=b2
-              MO Center=  1.7D-31,  1.3D-15,  7.6D-12, r^2= 1.4D+00
+     1      0.766596  1 He s                  6      0.766596  2 He s          
+     2     -0.723786  1 He s                  7     -0.723786  2 He s          
+     4     -0.223306  1 He py                 9      0.223306  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.364234D-01  Symmetry=b2
+              MO Center=  9.4D-45, -3.7D-15,  1.0D-14, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.153012  1 He s                  7     -1.153012  2 He s          
-     1     -0.767732  1 He s                  6      0.767732  2 He s          
-     4      0.067212  1 He py                 9      0.067212  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.145510D-01  Symmetry=a1
-              MO Center= -2.4D-33,  2.2D-16,  4.2D-12, r^2= 6.1D-01
+     2      1.153007  1 He s                  7     -1.153007  2 He s          
+     1     -0.767859  1 He s                  6      0.767859  2 He s          
+     4      0.067092  1 He py                 9      0.067092  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.140747D-01  Symmetry=a1
+              MO Center= -2.0D-29,  7.1D-17,  7.2D-15, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.578438  1 He py                 9     -0.578438  2 He py         
-     1      0.317623  1 He s                  6      0.317623  2 He s          
-     2     -0.147538  1 He s                  7     -0.147538  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.009755D-01  Symmetry=a1
-              MO Center= -3.7D-25, -1.7D-16, -1.7D-11, r^2= 6.6D-01
+     4      0.577755  1 He py                 9     -0.577755  2 He py         
+     1      0.319989  1 He s                  6      0.319989  2 He s          
+     2     -0.149752  1 He s                  7     -0.149752  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.007008D-01  Symmetry=a1
+              MO Center= -2.0D-29, -1.7D-16, -4.6D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.009755D-01  Symmetry=b1
-              MO Center=  3.7D-25,  5.3D-16, -7.8D-35, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.007008D-01  Symmetry=b1
+              MO Center= -7.3D-29,  1.8D-16,  5.7D-38, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.308770D+00  Symmetry=b2
-              MO Center= -1.8D-21,  2.4D-16, -3.3D-12, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.308363D+00  Symmetry=b2
+              MO Center=  6.7D-46,  2.0D-16, -1.1D-14, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.308770D+00  Symmetry=a2
-              MO Center=  1.8D-21, -5.6D-16, -9.3D-31, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.308363D+00  Symmetry=a2
+              MO Center= -6.3D-29, -2.2D-16,  3.2D-61, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.188646D+00  Symmetry=b2
-              MO Center=  3.1D-29, -2.7D-17, -1.5D-12, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.189637D+00  Symmetry=b2
+              MO Center=  3.0D-36, -2.2D-16, -1.9D-15, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982390  1 He py                 9      0.982390  2 He py         
-     2     -0.691404  1 He s                  7      0.691404  2 He s          
-     1      0.178642  1 He s                  6     -0.178642  2 He s          
-
+     4      0.982398  1 He py                 9      0.982398  2 He py         
+     2     -0.691289  1 He s                  7      0.691289  2 He s          
+     1      0.178521  1 He s                  6     -0.178521  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      7      6      9      8     10
  overlap   0.999  0.999  0.997  0.999  0.997  1.000  1.000  1.000  1.000  1.000
 
 
@@ -1157,7 +1240,7 @@ he2+ hcth functional
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7520 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -1168,26 +1251,26 @@ he2+ hcth functional
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
+ 
      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     -0.000000     -0.000000      0.000000      0.000000
-
-     2   2 0 0     -0.967056     -0.608624     -0.358433      0.000000
+     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.967034     -0.608672     -0.358362      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      0.433092     -3.088833     -1.283299      4.805224
-     2   0 1 1     -0.000000      0.000000     -0.000000      0.000000
-     2   0 0 2     -0.967056     -0.608624     -0.358433      0.000000
-
-
+     2   0 2 0      0.433000     -3.089082     -1.283142      4.805224
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -0.967034     -0.608672     -0.358362      0.000000
+ 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1203,21 +1286,21 @@ he2+ hcth functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                      HCTH147  Method XC Functional
                       HCTH147  Exchange Functional  1.000          
                    HCTH147  Correlation Functional  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -1229,7 +1312,7 @@ he2+ hcth functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -1244,7 +1327,7 @@ he2+ hcth functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -1255,15 +1338,15 @@ he2+ hcth functional
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                               he2+ hcth147 functional
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -1275,9 +1358,9 @@ he2+ hcth functional
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.006361  -0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.006361  -0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.006338   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.006338   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -1286,26 +1369,26 @@ he2+ hcth functional
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.4s     wall:        0.8s
-
-
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                            he2+ hcth147@tz2p functional
                            ----------------------------
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                            he2+ hcth147@tz2p functional
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -1314,14 +1397,14 @@ he2+ hcth functional
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1337,21 +1420,21 @@ he2+ hcth functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                 HCTH147@TZ2P  Method XC Functional
                  HCTH147@TZ2P  Exchange Functional  1.000          
                HCTH147@TZ2P Correlation Functional  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -1363,7 +1446,7 @@ he2+ hcth functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -1378,7 +1461,7 @@ he2+ hcth functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -1392,248 +1475,267 @@ he2+ hcth functional
 
 he2+ hcth147 functional
 
-
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
-     6 a1          7 b1          8 b2          9 a2         10 b2      
-
-
+     6 b1          7 a1          8 a2          9 b2         10 b2      
+ 
+ 
    Symmetry analysis of molecular orbitals - initial beta
    ------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 a1          7 b1          8 b2          9 a2         10 b2      
-
-   Time after variat. SCF:      5.4
-
+ 
+   Time after variat. SCF:      0.6
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52251324
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52251090
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      5.4
+   Time prior to 1st pass:      0.6
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   = 337750284
+ Max. records in memory =      5        Max. recs in file   =    309761
 
- Grid integrated density:       3.000042579440
+ Grid integrated density:       2.999802320004
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
            Memory utilization after 1st SCF pass: 
            Heap Space remaining (MW):        0.00                   6
-          Stack Space remaining (MW):       26.21            26211588
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0388923897 -6.86D+00  3.00D-05  1.21D-07     5.6
-                                                     1.74D-05  8.30D-08
- Grid integrated density:       3.000042568924
+ d= 0,ls=0.0,diis     1     -5.0389541816 -6.86D+00  3.00D-05  1.22D-07     0.7
+                                                     1.74D-05  8.28D-08
+ Grid integrated density:       2.999802479285
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -5.0388923211  6.86D-08  4.79D-06  4.29D-09     5.7
-                                                     2.67D-06  2.67D-09
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     2     -5.0389542260 -4.44D-08  4.80D-06  4.32D-09     0.7
+                                                     2.66D-06  2.65D-09
 
 
-         Total DFT energy =       -5.038892321126
-      One electron energy =       -8.748773518035
-           Coulomb energy =        3.569050472259
-    Exchange-Corr. energy =       -1.683918409832
+         Total DFT energy =       -5.038954225982
+      One electron energy =       -8.748787714297
+           Coulomb energy =        3.569027879341
+    Exchange-Corr. energy =       -1.683943525507
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000042568924
-
-     Total iterative time =      0.3s
+ Numeric. integr. density =        2.999802479285
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.371718D+00  Symmetry=a1
-              MO Center=  6.2D-33,  4.1D-16,  1.8D-13, r^2= 5.5D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.371772D+00  Symmetry=a1
+              MO Center=  3.0D-38, -4.4D-18, -6.4D-16, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.464796  1 He s                  6      0.464796  2 He s          
-     2      0.239316  1 He s                  7      0.239316  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.115990D+00  Symmetry=b2
-              MO Center= -1.2D-27, -2.9D-16,  1.7D-13, r^2= 6.6D-01
+     1      0.464866  1 He s                  6      0.464866  2 He s          
+     2      0.239234  1 He s                  7      0.239234  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.115991D+00  Symmetry=b2
+              MO Center= -1.6D-37,  2.9D-17, -4.8D-16, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.528067  1 He s                  6     -0.528067  2 He s          
-     2      0.351567  1 He s                  7     -0.351567  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 5.685045D-01  Symmetry=a1
-              MO Center=  5.8D-28,  3.9D-15, -7.6D-14, r^2= 1.2D+00
+     1      0.527909  1 He s                  6     -0.527909  2 He s          
+     2      0.351783  1 He s                  7     -0.351783  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 5.689901D-01  Symmetry=a1
+              MO Center=  1.2D-38,  4.0D-17, -4.8D-15, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.772767  1 He s                  6      0.772767  2 He s          
-     2     -0.742726  1 He s                  7     -0.742726  2 He s          
-     4     -0.176265  1 He py                 9      0.176265  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 5.887130D-01  Symmetry=b2
-              MO Center= -7.0D-24, -4.2D-15,  1.6D-14, r^2= 1.5D+00
+     1      0.771918  1 He s                  6      0.771918  2 He s          
+     2     -0.742437  1 He s                  7     -0.742437  2 He s          
+     4     -0.178151  1 He py                 9      0.178151  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 5.882256D-01  Symmetry=b2
+              MO Center= -7.0D-31, -3.5D-16, -1.5D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.166441  1 He s                  7     -1.166441  2 He s          
-     1     -0.744947  1 He s                  6      0.744947  2 He s          
-     4      0.071831  1 He py                 9      0.071831  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 7.638204D-01  Symmetry=a1
-              MO Center= -1.8D-26,  7.7D-17, -1.1D-13, r^2= 6.1D-01
+     2      1.166608  1 He s                  7     -1.166608  2 He s          
+     1     -0.745131  1 He s                  6      0.745131  2 He s          
+     4      0.071480  1 He py                 9      0.071480  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 7.629713D-01  Symmetry=a1
+              MO Center= -6.6D-30, -1.0D-16, -4.1D-16, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.594195  1 He py                 9     -0.594195  2 He py         
-     1      0.247508  1 He s                  6      0.247508  2 He s          
-     2     -0.098958  1 He s                  7     -0.098958  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 8.413423D-01  Symmetry=a1
-              MO Center= -1.9D-23,  1.0D-16,  1.0D-14, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.413423D-01  Symmetry=b1
-              MO Center=  1.9D-23,  2.0D-15,  3.5D-32, r^2= 6.6D-01
+     4      0.593629  1 He py                 9     -0.593629  2 He py         
+     1      0.250013  1 He s                  6      0.250013  2 He s          
+     2     -0.101295  1 He s                  7     -0.101295  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.410512D-01  Symmetry=b1
+              MO Center=  6.7D-30, -1.1D-17, -2.6D-46, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.235114D+00  Symmetry=b2
-              MO Center= -1.0D-45, -3.1D-16, -1.9D-13, r^2= 7.2D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.410512D-01  Symmetry=a1
+              MO Center= -2.0D-60,  1.9D-17,  5.9D-15, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.235114D+00  Symmetry=a2
-              MO Center=  7.0D-24, -1.8D-15, -1.2D-57, r^2= 7.2D-01
+     5      0.677136  1 He pz                10      0.677136  2 He pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.234665D+00  Symmetry=a2
+              MO Center=  5.9D-31,  1.8D-17, -4.8D-75, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.111194D+00  Symmetry=b2
-              MO Center= -2.2D-33,  3.6D-18, -3.8D-15, r^2= 8.3D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.234665D+00  Symmetry=b2
+              MO Center= -1.9D-75,  0.0D+00,  1.8D-15, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.981999  1 He py                 9      0.981999  2 He py         
-     2     -0.699736  1 He s                  7      0.699736  2 He s          
-     1      0.177234  1 He s                  6     -0.177234  2 He s          
-
-
+     5      0.741445  1 He pz                10     -0.741445  2 He pz         
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.112784D+00  Symmetry=b2
+              MO Center= -2.5D-35, -5.6D-17,  2.0D-16, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.982024  1 He py                 9      0.982024  2 He py         
+     2     -0.699349  1 He s                  7      0.699349  2 He s          
+     1      0.176932  1 He s                  6     -0.176932  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.265936D+00  Symmetry=a1
-              MO Center= -4.3D-33, -1.0D-15, -4.4D-13, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.265984D+00  Symmetry=a1
+              MO Center=  1.1D-34, -4.2D-17,  4.3D-15, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.429433  1 He s                  6      0.429433  2 He s          
-     2      0.269098  1 He s                  7      0.269098  2 He s          
-     4     -0.031848  1 He py                 9      0.031848  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.842372D-01  Symmetry=b2
-              MO Center= -7.9D-30,  1.2D-15, -3.8D-13, r^2= 7.0D-01
+     1      0.429494  1 He s                  6      0.429494  2 He s          
+     2      0.269035  1 He s                  7      0.269035  2 He s          
+     4     -0.031885  1 He py                 9      0.031885  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.843263D-01  Symmetry=b2
+              MO Center=  3.5D-35, -2.3D-16,  2.8D-15, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.493925  1 He s                  6     -0.493925  2 He s          
-     2      0.407729  1 He s                  7     -0.407729  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.219362D-01  Symmetry=a1
-              MO Center=  2.0D-27, -1.1D-14,  4.7D-13, r^2= 1.2D+00
+     1      0.493771  1 He s                  6     -0.493771  2 He s          
+     2      0.407936  1 He s                  7     -0.407936  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.221436D-01  Symmetry=a1
+              MO Center= -1.2D-30, -1.5D-16,  3.4D-14, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.767613  1 He s                  6      0.767613  2 He s          
-     2     -0.724254  1 He s                  7     -0.724254  2 He s          
-     4     -0.221472  1 He py                 9      0.221472  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.361358D-01  Symmetry=b2
-              MO Center= -1.1D-45,  1.1D-14,  2.2D-13, r^2= 1.4D+00
+     1      0.766599  1 He s                  6      0.766599  2 He s          
+     2     -0.723825  1 He s                  7     -0.723825  2 He s          
+     4     -0.223237  1 He py                 9      0.223237  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.356986D-01  Symmetry=b2
+              MO Center=  9.1D-35,  1.7D-17,  1.0D-14, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.153033  1 He s                  7     -1.153033  2 He s          
-     1     -0.767679  1 He s                  6      0.767679  2 He s          
-     4      0.067239  1 He py                 9      0.067239  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.138727D-01  Symmetry=a1
-              MO Center= -1.3D-33, -1.0D-16, -1.4D-13, r^2= 6.1D-01
+     2      1.153027  1 He s                  7     -1.153027  2 He s          
+     1     -0.767806  1 He s                  6      0.767806  2 He s          
+     4      0.067121  1 He py                 9      0.067121  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.133983D-01  Symmetry=a1
+              MO Center= -1.9D-28,  1.2D-16,  7.2D-15, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.578463  1 He py                 9     -0.578463  2 He py         
-     1      0.317524  1 He s                  6      0.317524  2 He s          
-     2     -0.147474  1 He s                  7     -0.147474  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.002675D-01  Symmetry=a1
-              MO Center= -1.9D-46, -8.7D-18,  1.2D-13, r^2= 6.6D-01
+     4      0.577782  1 He py                 9     -0.577782  2 He py         
+     1      0.319883  1 He s                  6      0.319883  2 He s          
+     2     -0.149681  1 He s                  7     -0.149681  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.999930D-01  Symmetry=a1
+              MO Center=  1.4D-48,  1.9D-17, -4.6D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.002675D-01  Symmetry=b1
-              MO Center= -2.0D-27, -7.1D-16,  6.1D-35, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.999930D-01  Symmetry=b1
+              MO Center=  1.9D-28,  1.9D-17,  3.9D-49, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.308038D+00  Symmetry=b2
-              MO Center= -3.0D-24, -1.1D-16,  7.8D-14, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.307632D+00  Symmetry=b2
+              MO Center=  9.6D-30,  1.8D-17, -1.1D-14, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.308038D+00  Symmetry=a2
-              MO Center=  3.0D-24,  8.1D-16,  1.2D-34, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.307632D+00  Symmetry=a2
+              MO Center= -9.6D-30, -1.1D-16, -8.1D-45, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.187917D+00  Symmetry=b2
-              MO Center= -8.9D-33,  5.9D-17,  7.8D-14, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.188904D+00  Symmetry=b2
+              MO Center= -3.5D-37,  0.0D+00, -1.9D-15, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982388  1 He py                 9      0.982388  2 He py         
-     2     -0.691438  1 He s                  7      0.691438  2 He s          
-     1      0.178660  1 He s                  6     -0.178660  2 He s          
-
+     4      0.982396  1 He py                 9      0.982396  2 He py         
+     2     -0.691325  1 He s                  7      0.691325  2 He s          
+     1      0.178540  1 He s                  6     -0.178540  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      7      6      9      8     10
  overlap   0.999  0.999  0.997  0.999  0.997  1.000  1.000  1.000  1.000  1.000
 
 
@@ -1641,7 +1743,7 @@ he2+ hcth147 functional
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7520 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -1652,26 +1754,26 @@ he2+ hcth147 functional
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
+ 
      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      0.000000     -0.000000      0.000000      0.000000
-
-     2   2 0 0     -0.966861     -0.608504     -0.358357      0.000000
+     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.966839     -0.608553     -0.358286      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      0.433266     -3.088666     -1.283292      4.805224
-     2   0 1 1     -0.000000      0.000000     -0.000000      0.000000
-     2   0 0 2     -0.966861     -0.608504     -0.358357      0.000000
-
-
+     2   0 2 0      0.433173     -3.088915     -1.283136      4.805224
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -0.966839     -0.608553     -0.358286      0.000000
+ 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1687,21 +1789,21 @@ he2+ hcth147 functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                 HCTH147@TZ2P  Method XC Functional
                  HCTH147@TZ2P  Exchange Functional  1.000          
                HCTH147@TZ2P Correlation Functional  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -1713,7 +1815,7 @@ he2+ hcth147 functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -1728,7 +1830,7 @@ he2+ hcth147 functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -1739,15 +1841,15 @@ he2+ hcth147 functional
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                            he2+ hcth147@tz2p functional
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -1759,9 +1861,9 @@ he2+ hcth147 functional
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.006339  -0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.006339  -0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.006317   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.006317   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -1770,26 +1872,26 @@ he2+ hcth147 functional
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.4s     wall:        1.4s
-
-
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                             he2+ Becke 1997 functional
                             --------------------------
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                             he2+ Becke 1997 functional
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -1798,14 +1900,14 @@ he2+ hcth147 functional
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1821,22 +1923,22 @@ he2+ hcth147 functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                   Becke 1997-1 Method XC Potential
                      Hartree-Fock (Exact) Exchange  0.210          
                   Becke 1997-1 Exchange Functional  1.000          
                 Becke 1997-1 Correlation Potential  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -1848,7 +1950,7 @@ he2+ hcth147 functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -1863,7 +1965,7 @@ he2+ hcth147 functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -1877,249 +1979,304 @@ he2+ hcth147 functional
 
 he2+ hcth147@tz2p functional
 
-
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
-     6 a1          7 b1          8 b2          9 a2         10 b2      
-
-
+     6 b1          7 a1          8 a2          9 b2         10 b2      
+ 
+ 
    Symmetry analysis of molecular orbitals - initial beta
    ------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 a1          7 b1          8 b2          9 a2         10 b2      
-
-   Time after variat. SCF:      6.5
-
+ 
+   Time after variat. SCF:      0.8
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52251324
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52251090
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      6.5
+   Time prior to 1st pass:      0.8
+
+ #quartets = 1.560D+02 #integrals = 4.020D+02 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./he2+.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   =  58084
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   = 337750284
+ Max. records in memory =      5        Max. recs in file   =    309761
 
- Grid integrated density:       3.000042536101
+ Grid integrated density:       2.999802464687
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
            Memory utilization after 1st SCF pass: 
            Heap Space remaining (MW):        0.00                   6
-          Stack Space remaining (MW):       26.21            26211588
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0091930635 -6.83D+00  3.37D-04  6.52D-05     6.7
-                                                     1.25D-03  5.63D-04
- Grid integrated density:       3.000053572874
+ d= 0,ls=0.0,diis     1     -5.0092263210 -6.83D+00  3.50D-04  6.94D-05     0.8
+                                                     1.26D-03  5.67D-04
+ Grid integrated density:       2.999821220797
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -5.0093537742 -1.61D-04  2.23D-04  7.85D-06     7.0
-                                                     9.99D-05  3.67D-06
- Grid integrated density:       3.000056738944
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3     -5.0093569811 -3.21D-06  4.51D-06  1.73D-08     7.1
-                                                     1.84D-05  1.02D-07
- Grid integrated density:       3.000057187273
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4     -5.0093571942 -2.13D-07  6.04D-07  7.44D-11     7.3
-                                                     5.36D-07  2.22D-10
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
-         Total DFT energy =       -5.009357194190
-      One electron energy =       -8.746137287361
-           Coulomb energy =        3.564786489347
-    Exchange-Corr. energy =       -1.652755530657
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0093891151 -1.63D-04  2.24D-04  7.89D-06     0.9
+                                                     1.01D-04  3.70D-06
+ Grid integrated density:       2.999825513612
+ Requested integration accuracy:   0.10E-05
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0093922876 -3.17D-06  4.41D-06  1.68D-08     0.9
+                                                     1.84D-05  1.01D-07
+ Grid integrated density:       2.999825810868
+ Requested integration accuracy:   0.10E-05
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0093923175 -2.99D-08  6.08D-07  7.72D-11     0.9
+                                                     5.33D-07  2.20D-10
+
+
+         Total DFT energy =       -5.009392317468
+      One electron energy =       -8.746136038888
+           Coulomb energy =        3.564756462623
+    Exchange-Corr. energy =       -1.652761875684
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000057187273
-
-     Total iterative time =      0.8s
+ Numeric. integr. density =        2.999825810868
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.460289D+00  Symmetry=a1
-              MO Center=  2.1D-32,  1.6D-16, -1.2D-15, r^2= 5.5D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.460324D+00  Symmetry=a1
+              MO Center=  2.4D-40, -5.5D-16, -3.7D-16, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.466239  1 He s                  6      0.466239  2 He s          
-     2      0.238198  1 He s                  7      0.238198  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.195669D+00  Symmetry=b2
-              MO Center= -6.2D-54, -3.8D-16, -8.0D-16, r^2= 6.6D-01
+     1      0.466278  1 He s                  6      0.466278  2 He s          
+     2      0.238152  1 He s                  7      0.238152  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.195666D+00  Symmetry=b2
+              MO Center=  5.0D-36,  4.2D-16, -2.8D-16, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.529244  1 He s                  6     -0.529244  2 He s          
-     2      0.350161  1 He s                  7     -0.350161  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.206187D-01  Symmetry=a1
-              MO Center= -1.3D-27, -1.1D-14, -1.3D-14, r^2= 1.2D+00
+     1      0.529162  1 He s                  6     -0.529162  2 He s          
+     2      0.350272  1 He s                  7     -0.350272  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.208819D-01  Symmetry=a1
+              MO Center= -4.9D-27, -1.3D-14, -2.5D-15, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.775597  1 He s                  6      0.775597  2 He s          
-     2     -0.744354  1 He s                  7     -0.744354  2 He s          
-     4     -0.167820  1 He py                 9      0.167820  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.391008D-01  Symmetry=b2
-              MO Center= -5.2D-31,  1.1D-14, -4.0D-15, r^2= 1.5D+00
+     1      0.775258  1 He s                  6      0.775258  2 He s          
+     2     -0.744255  1 He s                  7     -0.744255  2 He s          
+     4     -0.168592  1 He py                 9      0.168592  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.387422D-01  Symmetry=b2
+              MO Center= -3.5D-31,  1.3D-14, -7.9D-16, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.170593  1 He s                  7     -1.170593  2 He s          
-     1     -0.744867  1 He s                  6      0.744867  2 He s          
-     4      0.066904  1 He py                 9      0.066904  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.343958D-01  Symmetry=a1
-              MO Center= -3.7D-28,  4.0D-16, -1.2D-15, r^2= 6.1D-01
+     2      1.170704  1 He s                  7     -1.170704  2 He s          
+     1     -0.744968  1 He s                  6      0.744968  2 He s          
+     4      0.066686  1 He py                 9      0.066686  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.339227D-01  Symmetry=a1
+              MO Center= -9.9D-30, -1.5D-17, -1.7D-16, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.596671  1 He py                 9     -0.596671  2 He py         
-     1      0.235658  1 He s                  6      0.235658  2 He s          
-     2     -0.088913  1 He s                  7     -0.088913  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.138349D-01  Symmetry=a1
-              MO Center= -8.4D-46,  1.0D-16,  1.5D-14, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.138349D-01  Symmetry=b1
-              MO Center=  1.7D-27,  3.2D-18,  4.8D-36, r^2= 6.6D-01
+     4      0.596452  1 He py                 9     -0.596452  2 He py         
+     1      0.236694  1 He s                  6      0.236694  2 He s          
+     2     -0.089863  1 He s                  7     -0.089863  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.137026D-01  Symmetry=b1
+              MO Center=  4.9D-27,  1.9D-17, -9.7D-48, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.314056D+00  Symmetry=b2
-              MO Center=  1.9D-27, -8.8D-17,  4.2D-15, r^2= 7.2D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.137026D-01  Symmetry=a1
+              MO Center=  2.5D-61,  1.9D-17,  3.1D-15, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.314056D+00  Symmetry=a2
-              MO Center= -1.9D-27,  2.7D-17,  8.3D-40, r^2= 7.2D-01
+     5      0.677136  1 He pz                10      0.677136  2 He pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.313904D+00  Symmetry=a2
+              MO Center= -2.0D-33, -2.0D-16, -3.0D-80, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.200081D+00  Symmetry=b2
-              MO Center= -1.5D-36, -1.3D-16,  5.6D-16, r^2= 8.3D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.313904D+00  Symmetry=b2
+              MO Center=  2.3D-78,  0.0D+00,  9.7D-16, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982363  1 He py                 9      0.982363  2 He py         
-     2     -0.693480  1 He s                  7      0.693480  2 He s          
-     1      0.174033  1 He s                  6     -0.174033  2 He s          
-
-
+     5      0.741445  1 He pz                10     -0.741445  2 He pz         
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.201048D+00  Symmetry=b2
+              MO Center= -2.2D-35, -5.6D-17,  9.9D-17, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.982377  1 He py                 9      0.982377  2 He py         
+     2     -0.693235  1 He s                  7      0.693235  2 He s          
+     1      0.173847  1 He s                  6     -0.173847  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.305813D+00  Symmetry=a1
-              MO Center=  3.3D-33, -1.1D-16,  1.3D-15, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.305832D+00  Symmetry=a1
+              MO Center=  1.9D-35,  1.1D-17,  2.7D-15, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.422465  1 He s                  6      0.422465  2 He s          
-     2      0.274769  1 He s                  7      0.274769  2 He s          
-     4     -0.033703  1 He py                 9      0.033703  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.257847D-01  Symmetry=b2
-              MO Center=  2.3D-31,  1.4D-16,  9.1D-16, r^2= 7.2D-01
+     1      0.422481  1 He s                  6      0.422481  2 He s          
+     2      0.274753  1 He s                  7      0.274753  2 He s          
+     4     -0.033712  1 He py                 9      0.033712  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.258214D-01  Symmetry=b2
+              MO Center=  9.1D-33, -1.3D-16,  1.8D-15, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.482442  1 He s                  6     -0.482442  2 He s          
-     2      0.424866  1 He s                  7     -0.424866  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.931662D-01  Symmetry=a1
-              MO Center=  1.2D-35, -6.0D-17,  9.0D-15, r^2= 1.2D+00
+     1      0.482401  1 He s                  6     -0.482401  2 He s          
+     2      0.424924  1 He s                  7     -0.424924  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.931721D-01  Symmetry=a1
+              MO Center= -3.8D-27,  1.1D-14,  2.1D-14, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.756748  1 He s                  6      0.756748  2 He s          
-     2     -0.715880  1 He s                  7     -0.715880  2 He s          
-     4     -0.245117  1 He py                 9      0.245117  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 7.091034D-01  Symmetry=b2
-              MO Center=  2.0D-47,  8.4D-17,  2.7D-15, r^2= 1.4D+00
+     1      0.756543  1 He s                  6      0.756543  2 He s          
+     2     -0.715790  1 He s                  7     -0.715790  2 He s          
+     4     -0.245431  1 He py                 9      0.245431  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 7.089252D-01  Symmetry=b2
+              MO Center=  4.1D-28, -1.0D-14,  6.3D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.148485  1 He s                  7     -1.148485  2 He s          
-     1     -0.775367  1 He s                  6      0.775367  2 He s          
-     4      0.064771  1 He py                 9      0.064771  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.937952D-01  Symmetry=a1
-              MO Center= -6.9D-28, -1.0D-17,  2.9D-15, r^2= 6.0D-01
+     2      1.148509  1 He s                  7     -1.148509  2 He s          
+     1     -0.775405  1 He s                  6      0.775405  2 He s          
+     4      0.064704  1 He py                 9      0.064704  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.937212D-01  Symmetry=a1
+              MO Center= -2.1D-32,  4.5D-17,  6.6D-15, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.568740  1 He py                 9     -0.568740  2 He py         
-     1      0.351170  1 He s                  6      0.351170  2 He s          
-     2     -0.175282  1 He s                  7     -0.175282  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.677933D-01  Symmetry=b1
-              MO Center=  6.9D-28,  3.2D-18,  4.3D-53, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    7  Occ=0.000000D+00  E= 9.677933D-01  Symmetry=a1
-              MO Center=  1.8D-63,  2.1D-17, -1.3D-14, r^2= 6.6D-01
+     4      0.568604  1 He py                 9     -0.568604  2 He py         
+     1      0.351591  1 He s                  6      0.351591  2 He s          
+     2     -0.175677  1 He s                  7     -0.175677  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.677346D-01  Symmetry=a1
+              MO Center= -1.1D-44, -1.1D-17, -3.0D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    8  Occ=0.000000D+00  E= 1.381517D+00  Symmetry=a2
-              MO Center= -2.3D-31, -6.2D-17,  1.7D-76, r^2= 7.2D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.677346D-01  Symmetry=b1
+              MO Center=  3.8D-27,  1.9D-17,  6.8D-46, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector    9  Occ=0.000000D+00  E= 1.381517D+00  Symmetry=b2
-              MO Center=  2.6D-39,  4.7D-19, -3.1D-15, r^2= 7.2D-01
+     3      0.677136  1 He px                 8      0.677136  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.381441D+00  Symmetry=b2
+              MO Center=  4.5D-71, -3.8D-18, -7.0D-15, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector   10  Occ=0.000000D+00  E= 2.270255D+00  Symmetry=b2
-              MO Center= -3.7D-48,  9.2D-18, -5.2D-16, r^2= 8.3D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.381441D+00  Symmetry=a2
+              MO Center= -4.1D-28,  0.0D+00,  1.2D-68, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982546  1 He py                 9      0.982546  2 He py         
-     2     -0.688683  1 He s                  7      0.688683  2 He s          
-     1      0.176829  1 He s                  6     -0.176829  2 He s          
-
+     3      0.741445  1 He px                 8     -0.741445  2 He px         
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.270549D+00  Symmetry=b2
+              MO Center= -3.3D-35, -1.7D-16, -1.1D-15, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.982550  1 He py                 9      0.982550  2 He py         
+     2     -0.688608  1 He s                  7      0.688608  2 He s          
+     1      0.176773  1 He s                  6     -0.176773  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
@@ -2134,7 +2291,7 @@ he2+ hcth147@tz2p functional
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7531 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -2145,26 +2302,29 @@ he2+ hcth147@tz2p functional
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
+ 
      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      0.000000      0.000000     -0.000000      0.000000
-
-     2   2 0 0     -0.971483     -0.606328     -0.365155      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.971485     -0.606348     -0.365137      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      0.439467     -3.086138     -1.279620      4.805224
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -0.971483     -0.606328     -0.365155      0.000000
+     2   0 2 0      0.439397     -3.086247     -1.279581      4.805224
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -0.971485     -0.606348     -0.365137      0.000000
+ 
 
+ Parallel integral file used       2 records with       0 large values
 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -2180,22 +2340,22 @@ he2+ hcth147@tz2p functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                   Becke 1997-1 Method XC Potential
                      Hartree-Fock (Exact) Exchange  0.210          
                   Becke 1997-1 Exchange Functional  1.000          
                 Becke 1997-1 Correlation Potential  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -2207,7 +2367,7 @@ he2+ hcth147@tz2p functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -2222,7 +2382,7 @@ he2+ hcth147@tz2p functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -2233,15 +2393,15 @@ he2+ hcth147@tz2p functional
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                             he2+ Becke 1997 functional
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -2253,9 +2413,9 @@ he2+ hcth147@tz2p functional
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000   0.002271   0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000  -0.002271   0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000   0.002257   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000  -0.002257   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -2264,27 +2424,27 @@ he2+ hcth147@tz2p functional
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.5s     wall:        1.5s
-
-
+ Task  times  cpu:        0.2s     wall:        0.2s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                                     XC perdew91
                                     -----------
   perdew91 is a nonlocal functional; adding pw91lda local functional. 
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                                     XC perdew91
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -2293,14 +2453,14 @@ he2+ hcth147@tz2p functional
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -2316,21 +2476,21 @@ he2+ hcth147@tz2p functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                  Perdew 1991   Exchange Functional  1.000          
                 Perdew 1991 Correlation Functional  1.000 non-local
             Perdew 1991 LDA Correlation Functional  1.000 local    
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -2342,7 +2502,7 @@ he2+ hcth147@tz2p functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -2357,7 +2517,7 @@ he2+ hcth147@tz2p functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -2371,256 +2531,291 @@ he2+ hcth147@tz2p functional
 
 he2+ Becke 1997 functional
 
-
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
-     1 a1          2 b2          3 a1          4 b2          5 a1      
-     6 a1          7 b1          8 b2          9 a2         10 b2      
-
-
-   Symmetry analysis of molecular orbitals - initial beta
-   ------------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 b1          7 a1          8 a2          9 b2         10 b2      
-
-   Time after variat. SCF:      8.1
-
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 a1          4 b2          5 a1      
+     6 a1          7 b1          8 b2          9 a2         10 b2      
+ 
+   Time after variat. SCF:      1.0
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52251324
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52251090
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      8.1
+   Time prior to 1st pass:      1.0
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   = 337750284
+ Max. records in memory =      5        Max. recs in file   =    309761
 
- Grid integrated density:       3.000057086126
+ Grid integrated density:       2.999825806213
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  58
-          Stack Space remaining (MW):       26.21            26211588
+           Heap Space remaining (MW):        0.00                   6
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0088444669 -6.83D+00  1.57D-03  4.61D-04     8.4
-                                                     1.59D-03  6.89D-04
- Grid integrated density:       3.000030207623
+ d= 0,ls=0.0,diis     1     -5.0088454001 -6.83D+00  1.55D-03  4.52D-04     1.0
+                                                     1.60D-03  6.97D-04
+ Grid integrated density:       2.999781593548
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -5.0091731915 -3.29D-04  1.86D-04  4.32D-06     8.5
-                                                     1.78D-04  7.20D-06
- Grid integrated density:       3.000026772782
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0091743716 -3.29D-04  1.90D-04  4.46D-06     1.0
+                                                     1.81D-04  7.38D-06
+ Grid integrated density:       2.999776342150
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3     -5.0091765917 -3.40D-06  2.26D-06  9.61D-10     8.6
-                                                     2.94D-06  7.55D-09
- Grid integrated density:       3.000026619030
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0091778291 -3.46D-06  1.87D-06  5.70D-10     1.0
+                                                     2.95D-06  7.29D-09
+ Grid integrated density:       2.999776342117
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4     -5.0091764846  1.07D-07  3.80D-07  9.31D-11     8.7
-                                                     1.29D-07  5.85D-12
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
-         Total DFT energy =       -5.009176484647
-      One electron energy =       -8.747091898856
-           Coulomb energy =        3.563339641432
-    Exchange-Corr. energy =       -1.650173361704
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0091778312 -2.09D-09  3.52D-07  9.06D-11     1.0
+                                                     9.26D-08  4.15D-12
+
+
+         Total DFT energy =       -5.009177831150
+      One electron energy =       -8.747161557862
+           Coulomb energy =        3.563476767495
+    Exchange-Corr. energy =       -1.650242175265
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000026619030
-
-     Total iterative time =      0.6s
+ Numeric. integr. density =        2.999776342117
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.367644D+00  Symmetry=a1
-              MO Center=  0.0D+00, -8.8D-17, -1.6D-12, r^2= 5.5D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.367600D+00  Symmetry=a1
+              MO Center=  8.4D-32, -1.1D-15,  1.3D-11, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.461475  1 He s                  6      0.461475  2 He s          
-     2      0.242317  1 He s                  7      0.242317  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.110365D+00  Symmetry=b2
-              MO Center= -4.2D-36,  4.4D-17, -9.1D-12, r^2= 6.6D-01
+     1      0.461518  1 He s                  6      0.461518  2 He s          
+     2      0.242272  1 He s                  7      0.242272  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.110312D+00  Symmetry=b2
+              MO Center= -1.0D-48,  1.1D-15, -3.8D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.524773  1 He s                  6     -0.524773  2 He s          
-     2      0.356593  1 He s                  7     -0.356593  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 5.570802D-01  Symmetry=a1
-              MO Center= -1.9D-26,  1.2D-15,  1.1D-10, r^2= 1.2D+00
+     1      0.524753  1 He s                  6     -0.524753  2 He s          
+     2      0.356614  1 He s                  7     -0.356614  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 5.574254D-01  Symmetry=a1
+              MO Center=  4.3D-24, -4.1D-15,  1.5D-10, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.775250  1 He s                  6      0.775250  2 He s          
-     2     -0.742069  1 He s                  7     -0.742069  2 He s          
-     4     -0.174689  1 He py                 9      0.174689  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 5.750880D-01  Symmetry=b2
-              MO Center=  1.8D-31, -1.4D-15,  2.4D-11, r^2= 1.5D+00
+     1      0.774975  1 He s                  6      0.774975  2 He s          
+     2     -0.741987  1 He s                  7     -0.741987  2 He s          
+     4     -0.175281  1 He py                 9      0.175281  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 5.752102D-01  Symmetry=b2
+              MO Center=  6.8D-24,  4.1D-15,  3.1D-11, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.166163  1 He s                  7     -1.166163  2 He s          
-     1     -0.747636  1 He s                  6      0.747636  2 He s          
-     4      0.069929  1 He py                 9      0.069929  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 7.598585D-01  Symmetry=a1
-              MO Center=  9.6D-33,  1.6D-16,  3.7D-11, r^2= 6.1D-01
+     2      1.166197  1 He s                  7     -1.166197  2 He s          
+     1     -0.747665  1 He s                  6      0.747665  2 He s          
+     4      0.069864  1 He py                 9      0.069864  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 7.596677D-01  Symmetry=a1
+              MO Center=  1.6D-24, -2.1D-16,  6.8D-11, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.594656  1 He py                 9     -0.594656  2 He py         
-     1      0.245953  1 He s                  6      0.245953  2 He s          
-     2     -0.096557  1 He s                  7     -0.096557  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 8.389690D-01  Symmetry=a1
-              MO Center= -9.3D-28,  1.0D-16, -1.5D-10, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.389690D-01  Symmetry=b1
-              MO Center=  2.0D-26,  3.2D-18,  8.6D-33, r^2= 6.6D-01
+     4      0.594481  1 He py                 9     -0.594481  2 He py         
+     1      0.246736  1 He s                  6      0.246736  2 He s          
+     2     -0.097292  1 He s                  7     -0.097292  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.389186D-01  Symmetry=b1
+              MO Center= -6.0D-24,  1.9D-17,  1.0D-42, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.234881D+00  Symmetry=b2
-              MO Center=  4.3D-27, -8.8D-17, -1.4D-11, r^2= 7.2D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.389186D-01  Symmetry=a1
+              MO Center= -1.9D-51,  1.9D-17, -2.3D-10, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.234881D+00  Symmetry=a2
-              MO Center= -4.3D-27,  1.2D-16, -1.4D-42, r^2= 7.2D-01
+     5      0.677136  1 He pz                10      0.677136  2 He pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.234739D+00  Symmetry=a2
+              MO Center= -6.8D-24,  1.8D-17,  1.3D-56, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.116773D+00  Symmetry=b2
-              MO Center=  1.2D-36, -4.3D-18, -1.1D-12, r^2= 8.3D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.234739D+00  Symmetry=b2
+              MO Center=  2.1D-60,  0.0D+00, -2.1D-11, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982128  1 He py                 9      0.982128  2 He py         
-     2     -0.697653  1 He s                  7      0.697653  2 He s          
-     1      0.175687  1 He s                  6     -0.175687  2 He s          
-
-
+     5      0.741445  1 He pz                10     -0.741445  2 He pz         
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.117187D+00  Symmetry=b2
+              MO Center=  3.7D-36,  0.0D+00, -9.7D-12, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.982132  1 He py                 9      0.982132  2 He py         
+     2     -0.697586  1 He s                  7      0.697586  2 He s          
+     1      0.175625  1 He s                  6     -0.175625  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.254790D+00  Symmetry=a1
-              MO Center=  2.3D-32,  3.3D-16,  1.8D-11, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.254748D+00  Symmetry=a1
+              MO Center=  3.7D-36,  1.2D-16, -1.0D-11, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.431417  1 He s                  6      0.431417  2 He s          
-     2      0.267023  1 He s                  7      0.267023  2 He s          
-     4     -0.033301  1 He py                 9      0.033301  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.709360D-01  Symmetry=b2
-              MO Center= -6.8D-49, -2.2D-16,  5.2D-12, r^2= 6.9D-01
+     1      0.431496  1 He s                  6      0.431496  2 He s          
+     2      0.266949  1 He s                  7      0.266949  2 He s          
+     4     -0.033317  1 He py                 9      0.033317  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.709213D-01  Symmetry=b2
+              MO Center=  3.8D-27, -3.3D-17, -4.3D-11, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.498406  1 He s                  6     -0.498406  2 He s          
-     2      0.401426  1 He s                  7     -0.401426  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.365103D-01  Symmetry=a1
-              MO Center= -3.4D-26,  6.0D-15,  9.6D-11, r^2= 1.2D+00
+     1      0.498393  1 He s                  6     -0.498393  2 He s          
+     2      0.401422  1 He s                  7     -0.401422  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.370017D-01  Symmetry=a1
+              MO Center=  3.7D-28, -3.7D-17,  2.6D-10, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.777623  1 He s                  6      0.777623  2 He s          
-     2     -0.730088  1 He s                  7     -0.730088  2 He s          
-     4     -0.199588  1 He py                 9      0.199588  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.575475D-01  Symmetry=b2
-              MO Center=  1.5D-28, -6.0D-15,  1.9D-11, r^2= 1.4D+00
+     1      0.777026  1 He s                  6      0.777026  2 He s          
+     2     -0.729883  1 He s                  7     -0.729883  2 He s          
+     4     -0.200706  1 He py                 9      0.200706  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.577824D-01  Symmetry=b2
+              MO Center= -1.5D-43,  4.0D-17,  3.6D-11, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.157406  1 He s                  7     -1.157406  2 He s          
-     1     -0.765147  1 He s                  6      0.765147  2 He s          
-     4      0.064564  1 He py                 9      0.064564  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.295856D-01  Symmetry=a1
-              MO Center= -3.3D-27, -1.8D-17,  5.8D-11, r^2= 6.1D-01
+     2      1.157322  1 He s                  7     -1.157322  2 He s          
+     1     -0.765143  1 He s                  6      0.765143  2 He s          
+     4      0.064667  1 He py                 9      0.064667  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.293097D-01  Symmetry=a1
+              MO Center=  1.1D-27, -2.5D-16,  1.7D-10, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.586292  1 He py                 9     -0.586292  2 He py         
-     1      0.289216  1 He s                  6      0.289216  2 He s          
-     2     -0.119908  1 He s                  7     -0.119908  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.159073D-01  Symmetry=b1
-              MO Center=  6.0D-21,  1.7D-16, -2.3D-31, r^2= 6.6D-01
+     4      0.585910  1 He py                 9     -0.585910  2 He py         
+     1      0.290701  1 He s                  6      0.290701  2 He s          
+     2     -0.121307  1 He s                  7     -0.121307  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.157739D-01  Symmetry=b1
+              MO Center= -1.4D-27, -1.1D-17, -5.1D-49, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    7  Occ=0.000000D+00  E= 9.159073D-01  Symmetry=a1
-              MO Center= -6.0D-21,  1.0D-16, -1.7D-10, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.157739D-01  Symmetry=a1
+              MO Center= -5.4D-52,  1.9D-17, -4.1D-10, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    8  Occ=0.000000D+00  E= 1.324851D+00  Symmetry=a2
-              MO Center= -1.5D-28, -1.7D-16, -1.5D-60, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.324610D+00  Symmetry=a2
+              MO Center= -3.8D-27, -2.6D-17, -2.3D-63, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector    9  Occ=0.000000D+00  E= 1.324851D+00  Symmetry=b2
-              MO Center=  3.1D-43, -1.1D-16, -1.3D-11, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.324610D+00  Symmetry=b2
+              MO Center=  3.3D-63,  0.0D+00,  2.1D-11, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector   10  Occ=0.000000D+00  E= 2.203715D+00  Symmetry=b2
-              MO Center=  8.5D-34,  1.5D-16, -1.1D-11, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.204044D+00  Symmetry=b2
+              MO Center= -6.6D-36,  1.7D-16, -1.4D-11, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982578  1 He py                 9      0.982578  2 He py         
-     2     -0.687810  1 He s                  7      0.687810  2 He s          
-     1      0.177071  1 He s                  6     -0.177071  2 He s          
-
+     4      0.982571  1 He py                 9      0.982571  2 He py         
+     2     -0.687953  1 He s                  7      0.687953  2 He s          
+     1      0.177123  1 He s                  6     -0.177123  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      5      7      6      9      8     10
+    beta      1      2      3      4      5      6      7      8      9     10
  overlap   0.999  0.999  0.999  0.999  0.999  1.000  1.000  1.000  1.000  1.000
 
 
@@ -2628,7 +2823,7 @@ he2+ Becke 1997 functional
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7516 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -2639,26 +2834,26 @@ he2+ Becke 1997 functional
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
-     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     -0.000000      0.000000     -0.000000      0.000000
-
-     2   2 0 0     -0.970777     -0.614751     -0.356027      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      0.428871     -3.098975     -1.277378      4.805224
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -0.970777     -0.614751     -0.356027      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     -0.000000     -0.000000      0.000000      0.000000
+ 
+     2   2 0 0     -0.970661     -0.614718     -0.355943      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      0.428955     -3.098978     -1.277291      4.805224
+     2   0 1 1      0.000000      0.000000     -0.000000      0.000000
+     2   0 0 2     -0.970661     -0.614718     -0.355943      0.000000
+ 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -2674,21 +2869,21 @@ he2+ Becke 1997 functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                  Perdew 1991   Exchange Functional  1.000          
                 Perdew 1991 Correlation Functional  1.000 non-local
             Perdew 1991 LDA Correlation Functional  1.000 local    
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -2700,7 +2895,7 @@ he2+ Becke 1997 functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -2715,7 +2910,7 @@ he2+ Becke 1997 functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -2726,15 +2921,15 @@ he2+ Becke 1997 functional
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                                     XC perdew91
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -2746,9 +2941,9 @@ he2+ Becke 1997 functional
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.003503   0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.003503   0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.003448   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.003448   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -2757,27 +2952,27 @@ he2+ Becke 1997 functional
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.4s     wall:        1.2s
-
-
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                                      XC pbe96
                                      --------
   pbe96 is a nonlocal functional; adding pw91lda local functional. 
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                                      XC pbe96
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -2786,14 +2981,14 @@ he2+ Becke 1997 functional
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -2809,21 +3004,21 @@ he2+ Becke 1997 functional
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
           PerdewBurkeErnzerhof Exchange Functional  1.000          
             Perdew 1991 LDA Correlation Functional  1.000 local    
            PerdewBurkeErnz. Correlation Functional  1.000 non-local
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -2835,7 +3030,7 @@ he2+ Becke 1997 functional
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -2850,7 +3045,7 @@ he2+ Becke 1997 functional
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -2864,245 +3059,274 @@ he2+ Becke 1997 functional
 
 XC perdew91
 
-
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
-     1 a1          2 b2          3 a1          4 b2          5 a1      
-     6 a1          7 b1          8 b2          9 a2         10 b2      
-
-
-   Symmetry analysis of molecular orbitals - initial beta
-   ------------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 b1          7 a1          8 a2          9 b2         10 b2      
-
-   Time after variat. SCF:      9.0
-
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 a1          4 b2          5 a1      
+     6 b1          7 a1          8 a2          9 b2         10 b2      
+ 
+   Time after variat. SCF:      1.1
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52251324
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52251090
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      9.0
+   Time prior to 1st pass:      1.1
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   = 337750284
+ Max. records in memory =      5        Max. recs in file   =    309761
 
- Grid integrated density:       3.000026408454
+ Grid integrated density:       2.999776342479
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
            Memory utilization after 1st SCF pass: 
            Heap Space remaining (MW):        0.00                   6
-          Stack Space remaining (MW):       26.21            26211588
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -4.9980055875 -6.82D+00  4.12D-04  2.44D-05     9.1
-                                                     1.76D-04  8.20D-06
- Grid integrated density:       3.000024717795
+ d= 0,ls=0.0,diis     1     -4.9980493931 -6.82D+00  4.36D-04  2.61D-05     1.1
+                                                     1.83D-04  8.99D-06
+ Grid integrated density:       2.999774026647
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -4.9980126300 -7.04D-06  6.27D-05  7.32D-07     9.2
-                                                     3.82D-05  5.59D-07
- Grid integrated density:       3.000025129298
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3     -4.9980131047 -4.75D-07  1.53D-06  6.39D-10     9.4
-                                                     4.09D-07  2.82D-11
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
-         Total DFT energy =       -4.998013104731
-      One electron energy =       -8.745661069452
-           Coulomb energy =        3.560080161683
-    Exchange-Corr. energy =       -1.637181331444
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -4.9980570033 -7.61D-06  6.54D-05  7.96D-07     1.1
+                                                     3.98D-05  6.10D-07
+ Grid integrated density:       2.999774195996
+ Requested integration accuracy:   0.10E-05
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     3     -4.9980573207 -3.17D-07  1.53D-06  7.01D-10     1.2
+                                                     5.16D-07  5.10D-11
+
+
+         Total DFT energy =       -4.998057320686
+      One electron energy =       -8.745673181996
+           Coulomb energy =        3.560073280929
+    Exchange-Corr. energy =       -1.637206554101
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000025129298
-
-     Total iterative time =      0.4s
+ Numeric. integr. density =        2.999774195996
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.363326D+00  Symmetry=a1
-              MO Center= -4.5D-33,  1.9D-16, -2.8D-14, r^2= 5.5D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.363352D+00  Symmetry=a1
+              MO Center= -4.6D-32, -9.9D-16,  2.3D-14, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.460498  1 He s                  6      0.460498  2 He s          
-     2      0.243239  1 He s                  7      0.243239  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.105895D+00  Symmetry=b2
-              MO Center= -2.6D-55,  5.0D-18, -2.5D-14, r^2= 6.7D-01
+     1      0.460541  1 He s                  6      0.460541  2 He s          
+     2      0.243189  1 He s                  7      0.243189  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.105897D+00  Symmetry=b2
+              MO Center=  6.1D-32,  1.2D-15,  2.0D-14, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.523966  1 He s                  6     -0.523966  2 He s          
-     2      0.357931  1 He s                  7     -0.357931  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 5.586857D-01  Symmetry=a1
-              MO Center= -4.9D-49, -2.7D-17, -1.8D-14, r^2= 1.2D+00
+     1      0.523862  1 He s                  6     -0.523862  2 He s          
+     2      0.358072  1 He s                  7     -0.358072  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 5.589743D-01  Symmetry=a1
+              MO Center=  7.8D-27,  6.3D-17,  1.7D-14, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.776486  1 He s                  6      0.776486  2 He s          
-     2     -0.742031  1 He s                  7     -0.742031  2 He s          
-     4     -0.173093  1 He py                 9      0.173093  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 5.769900D-01  Symmetry=b2
-              MO Center=  1.8D-55,  1.2D-16, -5.0D-15, r^2= 1.5D+00
+     1      0.776024  1 He s                  6      0.776024  2 He s          
+     2     -0.741883  1 He s                  7     -0.741883  2 He s          
+     4     -0.174132  1 He py                 9      0.174132  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 5.766424D-01  Symmetry=b2
+              MO Center=  9.7D-31,  3.7D-18,  4.8D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.165609  1 He s                  7     -1.165609  2 He s          
-     1     -0.748133  1 He s                  6      0.748133  2 He s          
-     4      0.070172  1 He py                 9      0.070172  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 7.646137D-01  Symmetry=a1
-              MO Center= -5.4D-29,  2.2D-16, -2.8D-15, r^2= 6.1D-01
+     2      1.165709  1 He s                  7     -1.165709  2 He s          
+     1     -0.748250  1 He s                  6      0.748250  2 He s          
+     4      0.069955  1 He py                 9      0.069955  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 7.641054D-01  Symmetry=a1
+              MO Center=  1.4D-26, -1.4D-16,  2.3D-15, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.595129  1 He py                 9     -0.595129  2 He py         
-     1      0.243875  1 He s                  6      0.243875  2 He s          
-     2     -0.094509  1 He s                  7     -0.094509  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 8.426186D-01  Symmetry=b1
-              MO Center=  5.4D-29, -2.7D-17, -5.6D-40, r^2= 6.6D-01
+     4      0.594824  1 He py                 9     -0.594824  2 He py         
+     1      0.245261  1 He s                  6      0.245261  2 He s          
+     2     -0.095791  1 He s                  7     -0.095791  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.424534D-01  Symmetry=b1
+              MO Center= -2.1D-26, -1.1D-17,  7.3D-47, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    7  Occ=0.000000D+00  E= 8.426186D-01  Symmetry=a1
-              MO Center= -2.6D-33,  1.8D-16,  4.9D-14, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.424534D-01  Symmetry=a1
+              MO Center=  4.9D-60,  1.9D-17, -4.2D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    8  Occ=0.000000D+00  E= 1.239267D+00  Symmetry=a2
-              MO Center=  1.8D-44,  2.7D-17,  1.9D-65, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.239031D+00  Symmetry=a2
+              MO Center= -9.9D-31, -3.8D-18,  4.5D-74, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector    9  Occ=0.000000D+00  E= 1.239267D+00  Symmetry=b2
-              MO Center=  5.2D-44, -1.1D-16,  2.4D-14, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.239031D+00  Symmetry=b2
+              MO Center= -2.7D-73,  0.0D+00, -2.0D-14, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector   10  Occ=0.000000D+00  E= 2.119810D+00  Symmetry=b2
-              MO Center= -2.9D-36, -1.7D-16,  5.4D-15, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.120832D+00  Symmetry=b2
+              MO Center=  3.0D-36,  1.1D-16, -4.4D-15, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982112  1 He py                 9      0.982112  2 He py         
-     2     -0.697893  1 He s                  7      0.697893  2 He s          
-     1      0.175981  1 He s                  6     -0.175981  2 He s          
-
-
+     4      0.982127  1 He py                 9      0.982127  2 He py         
+     2     -0.697654  1 He s                  7      0.697654  2 He s          
+     1      0.175793  1 He s                  6     -0.175793  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.250858D+00  Symmetry=a1
-              MO Center= -9.2D-33,  4.7D-16,  5.8D-14, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.250885D+00  Symmetry=a1
+              MO Center= -2.5D-33, -3.5D-16, -3.6D-14, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.430726  1 He s                  6      0.430726  2 He s          
-     2      0.267625  1 He s                  7      0.267625  2 He s          
-     4     -0.033322  1 He py                 9      0.033322  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.666531D-01  Symmetry=b2
-              MO Center=  2.5D-29, -5.8D-16,  5.1D-14, r^2= 6.9D-01
+     1      0.430772  1 He s                  6      0.430772  2 He s          
+     2      0.267576  1 He s                  7      0.267576  2 He s          
+     4     -0.033357  1 He py                 9      0.033357  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.666925D-01  Symmetry=b2
+              MO Center=  2.1D-29,  1.2D-16, -3.2D-14, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.497808  1 He s                  6     -0.497808  2 He s          
-     2      0.402336  1 He s                  7     -0.402336  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.396399D-01  Symmetry=a1
-              MO Center= -9.5D-25, -4.0D-16,  1.6D-14, r^2= 1.2D+00
+     1      0.497718  1 He s                  6     -0.497718  2 He s          
+     2      0.402456  1 He s                  7     -0.402456  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.398296D-01  Symmetry=a1
+              MO Center=  1.6D-36,  3.9D-17,  6.0D-15, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.777465  1 He s                  6      0.777465  2 He s          
-     2     -0.729675  1 He s                  7     -0.729675  2 He s          
-     4     -0.200611  1 He py                 9      0.200611  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.607324D-01  Symmetry=b2
-              MO Center=  2.9D-26,  3.0D-16,  1.0D-15, r^2= 1.4D+00
+     1      0.776928  1 He s                  6      0.776928  2 He s          
+     2     -0.729483  1 He s                  7     -0.729483  2 He s          
+     4     -0.201625  1 He py                 9      0.201625  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.604480D-01  Symmetry=b2
+              MO Center= -3.7D-45, -8.4D-17,  4.3D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.156491  1 He s                  7     -1.156491  2 He s          
-     1     -0.765380  1 He s                  6      0.765380  2 He s          
-     4      0.065419  1 He py                 9      0.065419  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.326364D-01  Symmetry=a1
-              MO Center=  5.9D-24,  4.0D-16,  2.6D-15, r^2= 6.1D-01
+     2      1.156520  1 He s                  7     -1.156520  2 He s          
+     1     -0.765463  1 He s                  6      0.765463  2 He s          
+     4      0.065305  1 He py                 9      0.065305  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.322896D-01  Symmetry=a1
+              MO Center=  6.9D-28,  2.9D-16,  1.8D-15, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.585942  1 He py                 9     -0.585942  2 He py         
-     1      0.290669  1 He s                  6      0.290669  2 He s          
-     2     -0.121069  1 He s                  7     -0.121069  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.188608D-01  Symmetry=a1
-              MO Center=  1.2D-22,  3.2D-16, -7.7D-14, r^2= 6.6D-01
+     4      0.585592  1 He py                 9     -0.585592  2 He py         
+     1      0.292032  1 He s                  6      0.292032  2 He s          
+     2     -0.122326  1 He s                  7     -0.122326  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.187154D-01  Symmetry=a1
+              MO Center=  3.5D-51, -6.8D-18,  2.8D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.188608D-01  Symmetry=b1
-              MO Center= -1.3D-22,  7.0D-16, -2.0D-31, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.187154D-01  Symmetry=b1
+              MO Center= -6.9D-28,  1.0D-16, -8.9D-54, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.328401D+00  Symmetry=b2
-              MO Center= -3.9D-46, -3.1D-16, -4.3D-14, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.328197D+00  Symmetry=b2
+              MO Center= -1.5D-22,  3.0D-17,  2.3D-14, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.328401D+00  Symmetry=a2
-              MO Center= -2.9D-26, -5.6D-16,  6.0D-62, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.328197D+00  Symmetry=a2
+              MO Center=  1.4D-22, -1.1D-16,  9.1D-31, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.206947D+00  Symmetry=b2
-              MO Center=  3.2D-32,  3.5D-17, -9.3D-15, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.207689D+00  Symmetry=b2
+              MO Center=  1.2D-23, -2.2D-16,  4.8D-15, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982521  1 He py                 9      0.982521  2 He py         
-     2     -0.688816  1 He s                  7      0.688816  2 He s          
-     1      0.177746  1 He s                  6     -0.177746  2 He s          
-
+     4      0.982529  1 He py                 9      0.982529  2 He py         
+     2     -0.688699  1 He s                  7      0.688699  2 He s          
+     1      0.177640  1 He s                  6     -0.177640  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
@@ -3117,7 +3341,7 @@ XC perdew91
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7515 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -3128,26 +3352,26 @@ XC perdew91
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
+ 
      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     -0.000000      0.000000     -0.000000      0.000000
-
-     2   2 0 0     -0.973253     -0.616523     -0.356731      0.000000
+     1   0 0 1     -0.000000     -0.000000      0.000000      0.000000
+ 
+     2   2 0 0     -0.973234     -0.616558     -0.356676      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      0.425926     -3.101715     -1.277583      4.805224
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -0.973253     -0.616523     -0.356731      0.000000
-
-
+     2   0 2 0      0.425889     -3.101892     -1.277444      4.805224
+     2   0 1 1     -0.000000      0.000000     -0.000000      0.000000
+     2   0 0 2     -0.973234     -0.616558     -0.356676      0.000000
+ 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -3163,21 +3387,21 @@ XC perdew91
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
           PerdewBurkeErnzerhof Exchange Functional  1.000          
             Perdew 1991 LDA Correlation Functional  1.000 local    
            PerdewBurkeErnz. Correlation Functional  1.000 non-local
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -3189,7 +3413,7 @@ XC perdew91
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -3204,7 +3428,7 @@ XC perdew91
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -3215,15 +3439,15 @@ XC perdew91
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                                      XC pbe96
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -3235,9 +3459,9 @@ XC perdew91
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.004299   0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.004299   0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.004291   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.004291   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -3246,26 +3470,26 @@ XC perdew91
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.3s     wall:        0.9s
-
-
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                                      XC b3lyp
                                      --------
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                                      XC b3lyp
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -3274,14 +3498,14 @@ XC perdew91
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -3297,15 +3521,15 @@ XC perdew91
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                          B3LYP Method XC Potential
@@ -3314,7 +3538,7 @@ XC perdew91
                     Becke 1988 Exchange Functional  0.720 non-local
               Lee-Yang-Parr Correlation Functional  0.810          
                   VWN I RPA Correlation Functional  0.190 local    
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -3326,7 +3550,7 @@ XC perdew91
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -3341,7 +3565,7 @@ XC perdew91
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -3355,249 +3579,293 @@ XC perdew91
 
 XC pbe96
 
-
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 b1          7 a1          8 a2          9 b2         10 b2      
-
-
+ 
+ 
    Symmetry analysis of molecular orbitals - initial beta
    ------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 a1          7 b1          8 b2          9 a2         10 b2      
-
-   Time after variat. SCF:     10.0
-
+ 
+   Time after variat. SCF:      1.2
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52251324
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52251090
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:     10.0
+   Time prior to 1st pass:      1.2
+
+ #quartets = 1.560D+02 #integrals = 4.020D+02 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./he2+.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   =  58084
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   = 337750284
+ Max. records in memory =      5        Max. recs in file   =    309761
 
- Grid integrated density:       3.000025272733
+ Grid integrated density:       2.999774146893
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
            Memory utilization after 1st SCF pass: 
            Heap Space remaining (MW):        0.00                   6
-          Stack Space remaining (MW):       26.21            26211588
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0235205877 -6.85D+00  1.21D-03  3.66D-04    10.1
-                                                     1.54D-03  7.61D-04
- Grid integrated density:       3.000046662405
+ d= 0,ls=0.0,diis     1     -5.0235422419 -6.85D+00  1.22D-03  3.71D-04     1.3
+                                                     1.54D-03  7.59D-04
+ Grid integrated density:       2.999809604930
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -5.0238356569 -3.15D-04  3.34D-04  1.41D-05    10.3
-                                                     2.44D-04  1.40D-05
- Grid integrated density:       3.000051800421
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0238583821 -3.16D-04  3.34D-04  1.41D-05     1.3
+                                                     2.46D-04  1.42D-05
+ Grid integrated density:       2.999817637689
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3     -5.0238436605 -8.00D-06  3.72D-06  6.71D-09    10.3
-                                                     1.02D-05  3.07D-08
- Grid integrated density:       3.000051985473
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4     -5.0238437549 -9.44D-08  8.86D-07  1.30D-10    10.4
-                                                     4.56D-07  1.24D-10
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
-         Total DFT energy =       -5.023843754889
-      One electron energy =       -8.744031108780
-           Coulomb energy =        3.560034619475
-    Exchange-Corr. energy =       -1.664596400065
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0238666968 -8.31D-06  3.49D-06  6.10D-09     1.3
+                                                     1.00D-05  2.94D-08
+ Grid integrated density:       2.999817759725
+ Requested integration accuracy:   0.10E-05
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0238667050 -8.29D-09  8.85D-07  1.30D-10     1.3
+                                                     4.49D-07  1.17D-10
+
+
+         Total DFT energy =       -5.023866705045
+      One electron energy =       -8.744065838439
+           Coulomb energy =        3.560082225209
+    Exchange-Corr. energy =       -1.664632226297
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000051985473
-
-     Total iterative time =      0.4s
+ Numeric. integr. density =        2.999817759725
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
+ 
  Vector    1  Occ=1.000000D+00  E=-1.465725D+00  Symmetry=a1
-              MO Center= -1.7D-32, -8.1D-16,  3.0D-16, r^2= 5.5D-01
+              MO Center=  0.0D+00, -4.5D-18,  4.8D-10, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.465227  1 He s                  6      0.465227  2 He s          
-     2      0.239225  1 He s                  7      0.239225  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.202176D+00  Symmetry=b2
-              MO Center= -1.1D-34,  7.3D-16,  1.7D-16, r^2= 6.6D-01
+     1      0.465255  1 He s                  6      0.465255  2 He s          
+     2      0.239194  1 He s                  7      0.239194  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.202153D+00  Symmetry=b2
+              MO Center= -2.9D-37,  3.6D-18,  5.2D-10, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.527572  1 He s                  6     -0.527572  2 He s          
-     2      0.352667  1 He s                  7     -0.352667  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 5.995438D-01  Symmetry=a1
-              MO Center=  4.3D-27, -4.9D-15,  4.0D-15, r^2= 1.2D+00
+     1      0.527529  1 He s                  6     -0.527529  2 He s          
+     2      0.352724  1 He s                  7     -0.352724  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 5.997634D-01  Symmetry=a1
+              MO Center= -1.7D-26,  5.7D-15, -2.3D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.774578  1 He s                  6      0.774578  2 He s          
-     2     -0.743365  1 He s                  7     -0.743365  2 He s          
-     4     -0.172067  1 He py                 9      0.172067  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.151480D-01  Symmetry=b2
-              MO Center= -8.3D-29,  4.5D-15,  1.3D-15, r^2= 1.5D+00
+     1      0.774359  1 He s                  6      0.774359  2 He s          
+     2     -0.743299  1 He s                  7     -0.743299  2 He s          
+     4     -0.172552  1 He py                 9      0.172552  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.150437D-01  Symmetry=b2
+              MO Center= -4.9D-47, -5.6D-15, -6.1D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.169914  1 He s                  7     -1.169914  2 He s          
-     1     -0.746120  1 He s                  6      0.746120  2 He s          
-     4      0.066686  1 He py                 9      0.066686  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.201125D-01  Symmetry=a1
-              MO Center=  1.6D-32,  1.8D-17,  4.9D-16, r^2= 6.1D-01
+     2      1.169979  1 He s                  7     -1.169979  2 He s          
+     1     -0.746175  1 He s                  6      0.746175  2 He s          
+     4      0.066562  1 He py                 9      0.066562  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.198467D-01  Symmetry=a1
+              MO Center= -7.9D-27, -3.2D-17, -2.3D-10, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.595479  1 He py                 9     -0.595479  2 He py         
-     1      0.240950  1 He s                  6      0.240950  2 He s          
-     2     -0.094270  1 He s                  7     -0.094270  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 8.986845D-01  Symmetry=b1
-              MO Center= -4.3D-27,  3.2D-18,  1.3D-45, r^2= 6.6D-01
+     4      0.595337  1 He py                 9     -0.595337  2 He py         
+     1      0.241600  1 He s                  6      0.241600  2 He s          
+     2     -0.094869  1 He s                  7     -0.094869  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.986081D-01  Symmetry=b1
+              MO Center=  2.5D-26,  1.9D-17,  4.2D-52, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    7  Occ=0.000000D+00  E= 8.986845D-01  Symmetry=a1
-              MO Center= -6.3D-60,  2.1D-17, -4.8D-15, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.986081D-01  Symmetry=a1
+              MO Center=  1.1D-54,  1.9D-17,  2.1D-09, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    8  Occ=0.000000D+00  E= 1.298493D+00  Symmetry=a2
-              MO Center=  8.2D-29,  2.7D-17,  7.9D-71, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.298374D+00  Symmetry=a2
+              MO Center=  2.4D-37, -3.8D-18,  2.0D-82, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector    9  Occ=0.000000D+00  E= 1.298493D+00  Symmetry=b2
-              MO Center=  3.2D-73,  4.7D-19, -1.3D-15, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.298374D+00  Symmetry=b2
+              MO Center=  1.2D-36,  0.0D+00,  2.9D-10, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector   10  Occ=0.000000D+00  E= 2.186522D+00  Symmetry=b2
-              MO Center=  3.0D-36,  4.5D-17, -1.8D-16, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.187084D+00  Symmetry=b2
+              MO Center= -1.5D-52, -2.8D-16, -2.0D-10, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982372  1 He py                 9      0.982372  2 He py         
-     2     -0.693354  1 He s                  7      0.693354  2 He s          
-     1      0.173742  1 He s                  6     -0.173742  2 He s          
-
-
+     4      0.982380  1 He py                 9      0.982380  2 He py         
+     2     -0.693216  1 He s                  7      0.693216  2 He s          
+     1      0.173635  1 He s                  6     -0.173635  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.303350D+00  Symmetry=a1
-              MO Center= -2.2D-32,  1.5D-16,  1.3D-15, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.303352D+00  Symmetry=a1
+              MO Center= -1.4D-32,  2.5D-16, -2.6D-09, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.421558  1 He s                  6      0.421558  2 He s          
-     2      0.275391  1 He s                  7      0.275391  2 He s          
-     4     -0.034431  1 He py                 9      0.034431  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.255500D-01  Symmetry=b2
-              MO Center= -9.7D-32, -3.2D-16,  8.4D-16, r^2= 7.1D-01
+     1      0.421603  1 He s                  6      0.421603  2 He s          
+     2      0.275347  1 He s                  7      0.275347  2 He s          
+     4     -0.034453  1 He py                 9      0.034453  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.255834D-01  Symmetry=b2
+              MO Center=  1.0D-27, -3.7D-16, -2.3D-09, r^2= 7.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.483658  1 He s                  6     -0.483658  2 He s          
-     2      0.423669  1 He s                  7     -0.423669  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.870462D-01  Symmetry=a1
-              MO Center=  9.1D-28, -2.0D-15,  1.0D-14, r^2= 1.2D+00
+     1      0.483582  1 He s                  6     -0.483582  2 He s          
+     2      0.423766  1 He s                  7     -0.423766  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.872200D-01  Symmetry=a1
+              MO Center= -1.1D-24,  9.5D-15,  4.8D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.768709  1 He s                  6      0.768709  2 He s          
-     2     -0.721378  1 He s                  7     -0.721378  2 He s          
-     4     -0.225258  1 He py                 9      0.225258  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 7.077634D-01  Symmetry=b2
-              MO Center= -2.0D-28,  2.3D-15,  3.2D-15, r^2= 1.4D+00
+     1      0.768192  1 He s                  6      0.768192  2 He s          
+     2     -0.721169  1 He s                  7     -0.721169  2 He s          
+     4     -0.226123  1 He py                 9      0.226123  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 7.075401D-01  Symmetry=b2
+              MO Center= -7.8D-23, -9.4D-15,  1.3D-09, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.151902  1 He s                  7     -1.151902  2 He s          
-     1     -0.775122  1 He s                  6      0.775122  2 He s          
-     4      0.061043  1 He py                 9      0.061043  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.934529D-01  Symmetry=a1
-              MO Center=  5.3D-33,  2.1D-16,  2.4D-15, r^2= 6.1D-01
+     2      1.151887  1 He s                  7     -1.151887  2 He s          
+     1     -0.775182  1 He s                  6      0.775182  2 He s          
+     4      0.060999  1 He py                 9      0.060999  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.932125D-01  Symmetry=a1
+              MO Center= -4.8D-26, -1.6D-16, -1.8D-09, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.576850  1 He py                 9     -0.576850  2 He py         
-     1      0.325330  1 He s                  6      0.325330  2 He s          
-     2     -0.149935  1 He s                  7     -0.149935  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.676607D-01  Symmetry=a1
-              MO Center= -2.6D-45,  2.1D-17, -1.4D-14, r^2= 6.6D-01
+     4      0.576511  1 He py                 9     -0.576511  2 He py         
+     1      0.326491  1 He s                  6      0.326491  2 He s          
+     2     -0.151016  1 He s                  7     -0.151016  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.675524D-01  Symmetry=a1
+              MO Center=  3.9D-42, -1.5D-17, -4.4D-10, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 9.676607D-01  Symmetry=b1
-              MO Center= -9.1D-28,  8.4D-17,  2.0D-46, r^2= 6.6D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.675524D-01  Symmetry=b1
+              MO Center=  1.2D-24,  1.9D-17, -2.7D-41, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.382411D+00  Symmetry=b2
-              MO Center=  6.7D-69,  4.7D-19, -3.5D-15, r^2= 7.2D-01
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.382276D+00  Symmetry=b2
+              MO Center= -1.1D-55,  1.8D-17, -1.5D-10, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.382411D+00  Symmetry=a2
-              MO Center=  2.0D-28, -8.4D-17,  1.4D-69, r^2= 7.2D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.382276D+00  Symmetry=a2
+              MO Center=  7.8D-23,  0.0D+00,  8.8D-53, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.266722D+00  Symmetry=b2
-              MO Center=  1.8D-35, -1.7D-17, -5.2D-16, r^2= 8.3D-01
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.267315D+00  Symmetry=b2
+              MO Center= -1.5D-36,  2.2D-16,  1.1D-09, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982797  1 He py                 9      0.982797  2 He py         
-     2     -0.683696  1 He s                  7      0.683696  2 He s          
-     1      0.174565  1 He s                  6     -0.174565  2 He s          
-
+     4      0.982799  1 He py                 9      0.982799  2 He py         
+     2     -0.683661  1 He s                  7      0.683661  2 He s          
+     1      0.174513  1 He s                  6     -0.174513  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
@@ -3612,7 +3880,7 @@ XC pbe96
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7532 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -3623,26 +3891,29 @@ XC pbe96
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
+ 
      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     -0.000000     -0.000000     -0.000000      0.000000
-
-     2   2 0 0     -0.974837     -0.608897     -0.365940      0.000000
+     1   0 0 1      0.000000     -0.000000      0.000000      0.000000
+ 
+     2   2 0 0     -0.974789     -0.608900     -0.365889      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      0.434580     -3.093222     -1.277422      4.805224
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -0.974837     -0.608897     -0.365940      0.000000
+     2   0 2 0      0.434622     -3.093276     -1.277327      4.805224
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -0.974789     -0.608900     -0.365889      0.000000
+ 
 
+ Parallel integral file used       2 records with       0 large values
 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -3658,15 +3929,15 @@ XC pbe96
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                          B3LYP Method XC Potential
@@ -3675,7 +3946,7 @@ XC pbe96
                     Becke 1988 Exchange Functional  0.720 non-local
               Lee-Yang-Parr Correlation Functional  0.810          
                   VWN I RPA Correlation Functional  0.190 local    
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -3687,7 +3958,7 @@ XC pbe96
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -3702,7 +3973,7 @@ XC pbe96
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -3713,15 +3984,15 @@ XC pbe96
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                                      XC b3lyp
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -3733,37 +4004,37 @@ XC pbe96
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000   0.002728   0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000  -0.002728   0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000   0.002703   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000  -0.002703   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
                  |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.02   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.3s     wall:        0.8s
-
-
+ Task  times  cpu:        0.2s     wall:        0.2s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                                       XC BOP
                                       ------
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                                       XC BOP
+ 
+ 
 
 
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
+ Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
  ---------------- ------------------------------  ------  ---------------------
@@ -3772,14 +4043,14 @@ XC pbe96
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1          4
         a2          1
         b1          1
         b2          4
-
+ 
   Caching 1-el integrals 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -3795,21 +4066,21 @@ XC pbe96
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                           BOP Method XC Functional
                     Becke 1988 Exchange Functional  1.000          
                   OP_Becke88 Correlation Potential  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -3821,7 +4092,7 @@ XC pbe96
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -3836,7 +4107,7 @@ XC pbe96
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -3850,244 +4121,276 @@ XC pbe96
 
 XC b3lyp
 
-
+ 
    Symmetry analysis of molecular orbitals - initial alpha
    -------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 b1          7 a1          8 a2          9 b2         10 b2      
-
-
+ 
+ 
    Symmetry analysis of molecular orbitals - initial beta
    ------------------------------------------------------
-
+ 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2      
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 b2          3 a1          4 b2          5 a1      
      6 a1          7 b1          8 b2          9 a2         10 b2      
-
-   Time after variat. SCF:     11.2
-
+ 
+   Time after variat. SCF:      1.4
+ 
       3 Center 2 Electron Integral Information
       ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            6200.
-            This is reduced with Schwarz screening to:            4650.
-            Incore requires a per proc buffer size of:            1551.
+          Maximum number of 3-center 2e- integrals is:            5800.
+            This is reduced with Schwarz screening to:            4350.
+            Incore requires a per proc buffer size of:            2901.
           Minimum dble words available (all nodes) is:        52426532
-                   This is reduced (for later use) to:        52251324
-                      proc 0 Suggested buffer size is:            1551
-                         Max Suggested buffer size is:            1551
+                   This is reduced (for later use) to:        52251090
+                      proc 0 Suggested buffer size is:            2901
+                         Max Suggested buffer size is:            2901
                               no. integral batches is:            1000
 
-           0.002 MW buffer allocated for incore 3-center 
+           0.003 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:     11.2
- Grid integrated density:       3.000051974675
+   Time prior to 1st pass:      1.4
+ Grid integrated density:       2.999817785046
  Requested integration accuracy:   0.10E-05
 
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       26.21            26212270
-          Stack Space remaining (MW):       26.21            26211588
+           Heap Space remaining (MW):       26.21            26212268
+          Stack Space remaining (MW):       26.21            26210236
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0302011704 -6.85D+00  6.14D-04  8.80D-05    11.4
-                                                     2.13D-03  1.49D-03
- Grid integrated density:       3.000040672523
+ d= 0,ls=0.0,diis     1     -5.0302429240 -6.85D+00  6.03D-04  8.70D-05     1.4
+                                                     2.13D-03  1.48D-03
+ Grid integrated density:       2.999800618545
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2     -5.0305936147 -3.92D-04  4.46D-04  3.03D-05    11.5
-                                                     3.19D-05  1.06D-06
- Grid integrated density:       3.000036660487
+ d= 0,ls=0.0,diis     2     -5.0306337361 -3.91D-04  4.45D-04  3.01D-05     1.4
+                                                     3.18D-05  1.06D-06
+ Grid integrated density:       2.999795038988
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3     -5.0306014482 -7.83D-06  1.94D-05  1.35D-07    11.9
-                                                     4.60D-05  6.08D-07
- Grid integrated density:       3.000036512777
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4     -5.0306017695 -3.21D-07  1.87D-06  1.02D-09    12.0
-                                                     7.51D-07  5.71D-10
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
-         Total DFT energy =       -5.030601769494
-      One electron energy =       -8.750137936566
-           Coulomb energy =        3.572014801323
-    Exchange-Corr. energy =       -1.677227768732
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0306413117 -7.58D-06  1.94D-05  1.35D-07     1.4
+                                                     4.59D-05  6.05D-07
+ Grid integrated density:       2.999794590428
+ Requested integration accuracy:   0.10E-05
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0306414908 -1.79D-07  1.86D-06  1.01D-09     1.4
+                                                     7.50D-07  5.69D-10
+
+
+         Total DFT energy =       -5.030641490799
+      One electron energy =       -8.750144087050
+           Coulomb energy =        3.571994394687
+    Exchange-Corr. energy =       -1.677240932919
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        3.000036512777
-
-     Total iterative time =      0.7s
+ Numeric. integr. density =        2.999794590428
 
+     Total iterative time =      0.1s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                1.0          1.0
                      a2                0.0          0.0
                      b1                0.0          0.0
                      b2                1.0          0.0
-
-
+ 
+ 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.364618D+00  Symmetry=a1
-              MO Center=  0.0D+00,  7.1D-18,  1.2D-13, r^2= 5.5D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.364642D+00  Symmetry=a1
+              MO Center=  4.1D-33, -1.3D-15, -7.2D-14, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.464806  1 He s                  6      0.464806  2 He s          
-     2      0.239303  1 He s                  7      0.239303  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.109200D+00  Symmetry=b2
-              MO Center= -8.4D-31,  2.2D-17,  1.2D-13, r^2= 6.6D-01
+     1      0.464825  1 He s                  6      0.464825  2 He s          
+     2      0.239280  1 He s                  7      0.239280  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.109210D+00  Symmetry=b2
+              MO Center= -6.9D-56,  1.0D-15, -6.4D-14, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.527808  1 He s                  6     -0.527808  2 He s          
-     2      0.351842  1 He s                  7     -0.351842  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 5.622326D-01  Symmetry=a1
-              MO Center=  4.6D-27, -9.1D-15, -2.0D-13, r^2= 1.2D+00
+     1      0.527733  1 He s                  6     -0.527733  2 He s          
+     2      0.351949  1 He s                  7     -0.351949  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 5.622958D-01  Symmetry=a1
+              MO Center= -3.6D-27,  3.7D-15, -5.7D-14, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.773505  1 He s                  6      0.773505  2 He s          
-     2     -0.743027  1 He s                  7     -0.743027  2 He s          
-     4     -0.174463  1 He py                 9      0.174463  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 5.789551D-01  Symmetry=b2
-              MO Center= -2.9D-26,  9.2D-15, -5.5D-14, r^2= 1.5D+00
+     1      0.773244  1 He s                  6      0.773244  2 He s          
+     2     -0.742940  1 He s                  7     -0.742940  2 He s          
+     4     -0.175052  1 He py                 9      0.175052  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 5.786066D-01  Symmetry=b2
+              MO Center= -1.7D-26, -3.5D-15, -1.9D-14, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.166287  1 He s                  7     -1.166287  2 He s          
-     1     -0.745167  1 He s                  6      0.745167  2 He s          
-     4      0.071834  1 He py                 9      0.071834  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 7.696560D-01  Symmetry=a1
-              MO Center=  6.5D-27, -2.0D-17, -7.9D-14, r^2= 6.1D-01
+     2      1.166389  1 He s                  7     -1.166389  2 He s          
+     1     -0.745258  1 He s                  6      0.745258  2 He s          
+     4      0.071636  1 He py                 9      0.071636  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 7.693530D-01  Symmetry=a1
+              MO Center=  7.0D-28, -3.0D-17, -6.7D-16, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.594726  1 He py                 9     -0.594726  2 He py         
-     1      0.245172  1 He s                  6      0.245172  2 He s          
-     2     -0.096703  1 He s                  7     -0.096703  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 8.463439D-01  Symmetry=a1
-              MO Center= -2.3D-46, -8.7D-18,  1.6D-13, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    7  Occ=0.000000D+00  E= 8.463439D-01  Symmetry=b1
-              MO Center= -1.1D-26, -3.6D-16, -4.6D-37, r^2= 6.6D-01
+     4      0.594552  1 He py                 9     -0.594552  2 He py         
+     1      0.245957  1 He s                  6      0.245957  2 He s          
+     2     -0.097431  1 He s                  7     -0.097431  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.462819D-01  Symmetry=b1
+              MO Center=  5.1D-23, -9.2D-17,  2.0D-32, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.241612D+00  Symmetry=b2
-              MO Center=  3.6D-47,  4.7D-19, -6.3D-14, r^2= 7.2D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.462819D-01  Symmetry=a1
+              MO Center= -5.1D-23,  1.9D-17,  1.3D-13, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.241612D+00  Symmetry=a2
-              MO Center=  2.9D-26,  3.9D-16,  2.5D-62, r^2= 7.2D-01
+     5      0.677136  1 He pz                10      0.677136  2 He pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.241503D+00  Symmetry=a2
+              MO Center=  1.7D-26, -3.8D-18,  4.8D-62, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector   10  Occ=0.000000D+00  E= 2.125244D+00  Symmetry=b2
-              MO Center= -2.9D-33, -6.4D-17, -2.6D-15, r^2= 8.3D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.241503D+00  Symmetry=b2
+              MO Center= -2.1D-50,  0.0D+00,  7.1D-14, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.981994  1 He py                 9      0.981994  2 He py         
-     2     -0.699854  1 He s                  7      0.699854  2 He s          
-     1      0.177080  1 He s                  6     -0.177080  2 He s          
-
-
+     5      0.741445  1 He pz                10     -0.741445  2 He pz         
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.125873D+00  Symmetry=b2
+              MO Center=  1.9D-34, -1.1D-16,  1.2D-14, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.982008  1 He py                 9      0.982008  2 He py         
+     2     -0.699630  1 He s                  7      0.699630  2 He s          
+     1      0.176918  1 He s                  6     -0.176918  2 He s          
+ 
+ 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.257046D+00  Symmetry=a1
-              MO Center= -3.6D-32, -1.8D-16, -4.6D-13, r^2= 5.6D-01
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.257078D+00  Symmetry=a1
+              MO Center= -1.2D-32,  7.4D-17,  1.9D-13, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.432584  1 He s                  6      0.432584  2 He s          
-     2      0.266495  1 He s                  7      0.266495  2 He s          
-     4     -0.031101  1 He py                 9      0.031101  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.767870D-01  Symmetry=b2
-              MO Center=  1.7D-30,  3.1D-16, -4.1D-13, r^2= 6.9D-01
+     1      0.432612  1 He s                  6      0.432612  2 He s          
+     2      0.266462  1 He s                  7      0.266462  2 He s          
+     4     -0.031140  1 He py                 9      0.031140  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.768090D-01  Symmetry=b2
+              MO Center=  7.0D-30, -2.8D-17,  1.7D-13, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.498548  1 He s                  6     -0.498548  2 He s          
-     2      0.400351  1 He s                  7     -0.400351  2 He s          
-
- Vector    3  Occ=0.000000D+00  E= 6.413358D-01  Symmetry=a1
-              MO Center= -7.4D-27,  1.2D-14, -4.4D-13, r^2= 1.2D+00
+     1      0.498467  1 He s                  6     -0.498467  2 He s          
+     2      0.400466  1 He s                  7     -0.400466  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E= 6.413694D-01  Symmetry=a1
+              MO Center=  1.2D-36,  8.0D-17,  7.0D-14, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.773354  1 He s                  6      0.773354  2 He s          
-     2     -0.728294  1 He s                  7     -0.728294  2 He s          
-     4     -0.208020  1 He py                 9      0.208020  2 He py         
-
- Vector    4  Occ=0.000000D+00  E= 6.614775D-01  Symmetry=b2
-              MO Center= -3.5D-29, -1.2D-14, -1.1D-13, r^2= 1.4D+00
+     1      0.772967  1 He s                  6      0.772967  2 He s          
+     2     -0.728149  1 He s                  7     -0.728149  2 He s          
+     4     -0.208725  1 He py                 9      0.208725  2 He py         
+ 
+ Vector    4  Occ=0.000000D+00  E= 6.611440D-01  Symmetry=b2
+              MO Center= -1.4D-25,  1.4D-16,  8.6D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.155195  1 He s                  7     -1.155195  2 He s          
-     1     -0.764752  1 He s                  6      0.764752  2 He s          
-     4      0.067546  1 He py                 9      0.067546  2 He py         
-
- Vector    5  Occ=0.000000D+00  E= 8.272682D-01  Symmetry=a1
-              MO Center=  1.3D-27,  1.2D-16, -3.2D-14, r^2= 6.1D-01
+     2      1.155305  1 He s                  7     -1.155305  2 He s          
+     1     -0.764846  1 He s                  6      0.764846  2 He s          
+     4      0.067325  1 He py                 9      0.067325  2 He py         
+ 
+ Vector    5  Occ=0.000000D+00  E= 8.269808D-01  Symmetry=a1
+              MO Center=  6.4D-28, -6.4D-17,  6.7D-15, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.583476  1 He py                 9     -0.583476  2 He py         
-     1      0.298763  1 He s                  6      0.298763  2 He s          
-     2     -0.131433  1 He s                  7     -0.131433  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 9.076800D-01  Symmetry=b1
-              MO Center=  8.8D-25, -1.1D-15, -1.1D-34, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.677136  1 He px                 8      0.677136  2 He px         
-
- Vector    7  Occ=0.000000D+00  E= 9.076800D-01  Symmetry=a1
-              MO Center= -8.7D-25,  1.0D-16,  9.3D-13, r^2= 6.6D-01
+     4      0.583221  1 He py                 9     -0.583221  2 He py         
+     1      0.299721  1 He s                  6      0.299721  2 He s          
+     2     -0.132303  1 He s                  7     -0.132303  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 9.076200D-01  Symmetry=a1
+              MO Center= -2.4D-21, -3.7D-17, -2.7D-13, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.677136  1 He pz                10      0.677136  2 He pz         
-
- Vector    8  Occ=0.000000D+00  E= 1.314175D+00  Symmetry=a2
-              MO Center=  3.6D-29,  1.2D-15, -1.0D-62, r^2= 7.2D-01
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.076200D-01  Symmetry=b1
+              MO Center=  2.4D-21,  7.8D-17, -2.2D-29, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.741445  1 He px                 8     -0.741445  2 He px         
-
- Vector    9  Occ=0.000000D+00  E= 1.314175D+00  Symmetry=b2
-              MO Center=  3.9D-39, -2.0D-16,  4.4D-13, r^2= 7.2D-01
+     3      0.677136  1 He px                 8      0.677136  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.314062D+00  Symmetry=b2
+              MO Center= -6.8D-50, -3.8D-18, -1.5D-13, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741445  1 He pz                10     -0.741445  2 He pz         
-
- Vector   10  Occ=0.000000D+00  E= 2.197275D+00  Symmetry=b2
-              MO Center=  5.9D-35,  7.0D-17,  7.9D-14, r^2= 8.3D-01
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.314062D+00  Symmetry=a2
+              MO Center=  1.4D-25, -1.7D-16, -1.4D-60, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.982363  1 He py                 9      0.982363  2 He py         
-     2     -0.692141  1 He s                  7      0.692141  2 He s          
-     1      0.178375  1 He s                  6     -0.178375  2 He s          
-
+     3      0.741445  1 He px                 8     -0.741445  2 He px         
+ 
+ Vector   10  Occ=0.000000D+00  E= 2.197938D+00  Symmetry=b2
+              MO Center= -9.6D-35, -1.1D-16, -3.1D-14, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.982377  1 He py                 9      0.982377  2 He py         
+     2     -0.691890  1 He s                  7      0.691890  2 He s          
+     1      0.178195  1 He s                  6     -0.178195  2 He s          
+ 
 
    alpha - beta orbital overlaps 
    ----------------------------- 
@@ -4102,7 +4405,7 @@ XC b3lyp
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7517 (Exact =     0.7500)
-
+ 
 
  center of mass
  --------------
@@ -4113,26 +4416,26 @@ XC b3lyp
            9.616695067604           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           9.616695067604
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
+ 
      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      0.000000     -0.000000      0.000000      0.000000
-
-     2   2 0 0     -0.963954     -0.608679     -0.355275      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.963958     -0.608720     -0.355238      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      0.430674     -3.089917     -1.284633      4.805224
-     2   0 1 1      0.000000     -0.000000      0.000000      0.000000
-     2   0 0 2     -0.963954     -0.608679     -0.355275      0.000000
-
-
+     2   0 2 0      0.430681     -3.090059     -1.284484      4.805224
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -0.963958     -0.608720     -0.355238      0.000000
+ 
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -4148,21 +4451,21 @@ XC b3lyp
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
-          CD basis - number of functions:    62
+          CD basis - number of functions:    58
                      number of shells:    30
           An Exch-Corr fitting basis will be used.
-          XC basis - number of functions:    62
+          XC basis - number of functions:    58
                      number of shells:    30
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                           BOP Method XC Functional
                     Becke 1988 Exchange Functional  1.000          
                   OP_Becke88 Correlation Potential  1.000          
-
+ 
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -4174,7 +4477,7 @@ XC b3lyp
           Grid pruning is: on 
           Number of quadrature shells:    49
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -4189,7 +4492,7 @@ XC b3lyp
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -4200,15 +4503,15 @@ XC b3lyp
 
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-
-
+ 
+ 
                             NWChem DFT Gradient Module
                             --------------------------
-
-
+ 
+ 
                                       XC BOP
-
-
+ 
+ 
 
   charge          =   1.00
   wavefunction    = open shell
@@ -4220,9 +4523,9 @@ XC b3lyp
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.007527   0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.007527   0.000000
-
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.007554   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.007554   0.000000
+ 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -4231,13 +4534,13 @@ XC b3lyp
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.6s     wall:        1.6s
-
-
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -4253,16 +4556,16 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        29	        62
 	current total bytes		         0	         0
-	maximum total bytes		 268846008	  22510264
-	maximum total K-bytes		    268847	     22511
-	maximum total M-bytes		       269	        23
-
-
+	maximum total bytes		 270517384	  22510312
+	maximum total K-bytes		    270518	     22511
+	maximum total M-bytes		       271	        23
+ 
+ 
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
-
+ 
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -4288,15 +4591,15 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
-
+ 
                                       AUTHORS
                                       -------
   E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
        A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
-        H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
     K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
      M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
-    S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
       V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
         J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
         A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
@@ -4311,4 +4614,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        4.3s     wall:       12.2s
+ Total times  cpu:        1.5s     wall:        1.5s
diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
index ba9853810c..3b33a13386 100644
--- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
+++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
@@ -107,9 +107,9 @@ end
 
 
 dft
-grid fine
+grid xfine
  xc b3lyp
- convergence energy 1d-8
+ convergence energy 1d-9
 end
 
 driver
diff --git a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out
index 700f917951..a901bc9e4d 100644
--- a/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out
+++ b/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.out
@@ -1,11 +1,11 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = /data/edo/nwchem/nwchem-symrot/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
 
 
 
 ============================== echo of input deck ==============================
 echo
 set int:cando_txs f
+
 start au2-sarc-zora-mp
 
 geometry
@@ -112,10 +112,9 @@ end
 
 
 dft
-grid fine
+grid xfine
  xc b3lyp
- maxiter 100
- convergence energy 1d-8
+ convergence energy 1d-9
 end
 
 driver
@@ -135,7 +134,7 @@ task dft
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
 
 
@@ -143,7 +142,7 @@ task dft
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -168,21 +167,21 @@ task dft
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Mon Jan 31 12:47:08 2022
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem
+    date            = Thu Sep 28 17:23:54 2023
 
-    compiled        = Fri_Jan_28_16:58:34_2022
-    source          = /Users/edo/nwchem/nwchem
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3195-g27fae8c638
-    ga revision     = 5.8.1
+    compiled        = Thu_Sep_28_16:34:40_2023
+    source          = /data/edo/nwchem/nwchem-symrot
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-664-g1840480707
+    ga revision     = 5.8.0
     use scalapack   = T
-    input           = /Users/edo/nwchem/nwchem/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
+    input           = /data/edo/nwchem/nwchem-symrot/QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw
     prefix          = au2-sarc-zora-mp.
     data base       = ./au2-sarc-zora-mp.db
     status          = startup
-    nproc           =        2
+    nproc           =        1
     time left       =     -1s
 
 
@@ -190,10 +189,10 @@ task dft
            Memory information
            ------------------
 
-    heap     =   52195779 doubles =    398.2 Mbytes
-    stack    =   52195783 doubles =    398.2 Mbytes
-    global   =   29826161 doubles =    227.6 Mbytes (distinct from heap & stack)
-    total    =  134217723 doubles =   1024.0 Mbytes
+    heap     =    283383341 doubles =     2162.0 Mbytes
+    stack    =    283383339 doubles =     2162.0 Mbytes
+    global   =    161933340 doubles =     1235.5 Mbytes (distinct from heap & stack)
+    total    =    728700020 doubles =     5559.5 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -434,7 +433,7 @@ task dft
  C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005)
 
  Reading Model Potential File:
- /Users/edo/nwchem/nwchem/src/basis/libraries/rel-modelpotentials/modbas.4c
+ /data/edo/nwchem/nwchem-symrot/src/basis/libraries/rel-modelpotentials/modbas.4c
 
   int_init: cando_txs set to always be  F
   Caching 1-el integrals 
@@ -454,10 +453,10 @@ task dft
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations: 100
+          Maximum number of iterations:  50
           AO basis - number of functions:   222
                      number of shells:    78
-          Convergence on energy requested:  1.00D-08
+          Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
 
@@ -472,14 +471,14 @@ task dft
 
              Grid Information
              ----------------
-          Grid used for XC integration:  fine      
+          Grid used for XC integration:  xfine     
           Radial quadrature: Mura-Knowles        
           Angular quadrature: Lebedev. 
           Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
           ---              ---------- --------- --------- ---------
-          Au                  1.35      141          11.0       974
+          Au                  1.35      205          11.0      1454
           Grid pruning is: on 
-          Number of quadrature shells:   141
+          Number of quadrature shells:   205
           Spatial weights used:  Erf1
 
           Convergence Information
@@ -494,25 +493,26 @@ task dft
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters        100 iters           100 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho:  1.00D-11
-          AO Gaussian exp screening on grid/accAOfunc:  18
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-09
-
-          Performing ZORA calculations
-          ----------------------------
+          Schwarz screening/accCoul:  1.00D-10
 
+ dft: using ZORA
 
       Superposition of Atomic Density Guess
       -------------------------------------
 
  Sum of atomic energies:      -35687.04229344
+          Performing ZORA calculations
+          ----------------------------
+
 
  Read atomic ZORA corrections from ./au2-sarc-zora-mp.zora_sf
 
@@ -524,7 +524,7 @@ task dft
 
  Grid_pts file          = ./au2-sarc-zora-mp.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     26        Max. recs in file   = 506625431
+ Max. records in memory =    108        Max. recs in file   =   3513903
 
 
  Wrote atomic ZORA corrections to ./au2-sarc-zora-mp.zora_sf
@@ -572,8 +572,8 @@ task dft
     36 eu         37 a2u        38 a1g        39 eg         40 eg      
     41 eu         42 eu         43 b2u        44 b1u        45 b1g     
     46 b2g        47 a1g        48 a2u        49 eu         50 eu      
-    51 eg         52 eg         53 b2u        54 b1u        55 b1g     
-    56 b2g        57 eg         58 eg         59 eu         60 eu      
+    51 eg         52 eg         53 b2u        54 b1u        55 b2g     
+    56 b1g        57 eg         58 eg         59 eu         60 eu      
     61 a1g        62 a2u        63 a1g        64 eu         65 eu      
     66 eg         67 eg         68 a2u        69 a1g        70 eu      
     71 eu         72 b1g        73 b2g        74 b2u        75 b1u     
@@ -581,12 +581,22 @@ task dft
     81 eu         82 eu         83 a1g        84 eg         85 eg      
     86 a2u        87 b1g        88 b2g        89 a1g     
 
-   Time after variat. SCF:     12.3
-   Time prior to 1st pass:     12.3
- Grid integrated density:     158.000060711163
- Requested integration accuracy:   0.10E-06
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./au2-sarc-zora-mp.movecs
+   Time after variat. SCF:     29.3
+   Time prior to 1st pass:     29.3
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ Integral file          = ./au2-sarc-zora-mp.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =    769        Max. records in file   = 658906
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.919D+06 #integrals = 2.169D+07 #direct =  0.0% #cached =100.0%
+
+ Grid integrated density:     158.000017200583
+ Requested integration accuracy:   0.10E-07
+
+ !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
 
   Symmetry fudging
 
@@ -594,107 +604,142 @@ task dft
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       18.32            18320475
-          Stack Space remaining (MW):       52.10            52095940
+           Heap Space remaining (MW):      231.66           231657589
+          Stack Space remaining (MW):      283.28           283283492
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1 -38153.0920857807 -3.95D+04  5.34D-02  9.95D+07    32.2
- Grid integrated density:     158.000058469374
- Requested integration accuracy:   0.10E-06
+ d= 0,ls=0.0,diis     1 -38153.0922913230 -3.95D+04  5.34D-02  9.95D+07    82.9
+ Grid integrated density:     158.000010720090
+ Requested integration accuracy:   0.10E-07
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     2 -39314.1348185884 -1.16D+03  1.55D-02  4.14D+03    55.0
- Grid integrated density:     158.000022632520
- Requested integration accuracy:   0.10E-06
- d= 0,ls=0.0,diis     3 -39315.3210266825 -1.19D+00  1.96D-02  2.29D+02    76.5
- Grid integrated density:     158.000078557494
- Requested integration accuracy:   0.10E-06
+ d= 0,ls=0.0,diis     2 -39314.1392464599 -1.16D+03  1.55D-02  4.14D+03    84.0
+ Grid integrated density:     158.000015090045
+ Requested integration accuracy:   0.10E-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3 -39315.3255723008 -1.19D+00  1.96D-02  2.29D+02    85.1
+ Grid integrated density:     158.000014291226
+ Requested integration accuracy:   0.10E-07
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     4 -39315.5407097021 -2.20D-01  1.40D-02  8.09D+01    95.8
- Grid integrated density:     158.000038141706
- Requested integration accuracy:   0.10E-06
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4 -39315.5452511901 -2.20D-01  1.40D-02  8.09D+01    86.3
+ Grid integrated density:     158.000013409740
+ Requested integration accuracy:   0.10E-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     5 -39317.3657107000 -1.83D+00  4.67D-03  3.33D+00   114.6
- Grid integrated density:     158.000050613272
- Requested integration accuracy:   0.10E-06
- d= 0,ls=0.0,diis     6 -39317.5077479776 -1.42D-01  1.68D-03  3.44D-01   131.7
- Grid integrated density:     158.000047515749
- Requested integration accuracy:   0.10E-06
+ d= 0,ls=0.0,diis     5 -39317.3700939370 -1.82D+00  4.67D-03  3.33D+00    87.5
+ Grid integrated density:     158.000014828472
+ Requested integration accuracy:   0.10E-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     6 -39317.5121460188 -1.42D-01  1.68D-03  3.44D-01    88.7
+ Grid integrated density:     158.000014200886
+ Requested integration accuracy:   0.10E-07
+
+ !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
   Resetting Diis
- d= 0,ls=0.0,diis     7 -39317.5312709356 -2.35D-02  3.71D-04  2.98D-02   149.3
+ d= 0,ls=0.0,diis     7 -39317.5356694173 -2.35D-02  3.72D-04  2.98D-02    89.9
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
- d= 0,ls=0.0,diis     8 -39317.5333389278 -2.07D-03  1.49D-04  5.65D-04   167.0
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
- d= 0,ls=0.0,diis     9 -39317.5332943603  4.46D-05  6.67D-05  1.91D-03   184.3
-
- !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    9 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis    10 -39317.5333922155 -9.79D-05  1.33D-05  3.13D-05   201.7
+ d= 0,ls=0.0,diis     8 -39317.5377776899 -2.11D-03  1.49D-04  5.67D-04    91.1
 
- !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   10 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis    11 -39317.5333944126 -2.20D-06  6.66D-06  2.02D-06   218.9
+ d= 0,ls=0.0,diis     9 -39317.5377328940  4.48D-05  6.69D-05  1.92D-03    92.6
 
  !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis    12 -39317.5333945788 -1.66D-07  4.06D-06  5.41D-07   236.3
+ d= 0,ls=0.0,diis    10 -39317.5378311265 -9.82D-05  1.33D-05  3.14D-05    94.1
 
- !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis    13 -39317.5333946451 -6.64D-08  1.00D-06  1.52D-08   253.4
+ d= 0,ls=0.0,diis    11 -39317.5378333328 -2.21D-06  6.64D-06  2.03D-06    95.4
 
- !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   34 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   34 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis    14 -39317.5333946467 -1.62D-09  2.04D-08  8.59D-12   270.6
+ d= 0,ls=0.0,diis    12 -39317.5378335002 -1.67D-07  4.09D-06  5.34D-07    96.6
+
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis    13 -39317.5378335661 -6.59D-08  9.93D-07  1.51D-08    97.8
+
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis    14 -39317.5378335677 -1.54D-09  2.05D-08  9.29D-12    99.1
+
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis    15 -39317.5378335680 -2.91D-10  3.40D-09  5.60D-13   100.2
 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F)
 
 
-         Total DFT energy =   -39317.533394646736
-      One electron energy =   -56029.728721561019
-           Coulomb energy =    16126.886647145555
-    Exchange-Corr. energy =     -735.729404634122
+         Total DFT energy =   -39317.537833567963
+      One electron energy =   -56029.733412548972
+           Coulomb energy =    16126.886968309011
+    Exchange-Corr. energy =     -735.729473730846
  Nuclear repulsion energy =     1321.038084402847
 
-       Scaling correction =     1342.840304769116
+       Scaling correction =     1342.841826852249
 
- Numeric. integr. density =      157.999999999015
+ Numeric. integr. density =      158.000000001473
 
-     Total iterative time =    258.5s
+     Total iterative time =     73.1s
 
 
 
@@ -719,87 +764,83 @@ task dft
                        ------------------------------------
 
  Vector    1  Occ=2.000000D+00  E=-2.961357D+03  Symmetry=a2u
-              MO Center=  5.6D-29, -1.8D-28,  2.8D-11, r^2= 1.6D+00
+              MO Center= -1.8D-45, -1.5D-45, -6.0D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.231415  1 Au s                115     -0.231415  2 Au s          
-     5      0.224509  1 Au s                116     -0.224509  2 Au s          
-     3      0.144386  1 Au s                114     -0.144386  2 Au s          
-     6      0.083128  1 Au s                117     -0.083128  2 Au s          
+     4      0.231414  1 Au s                115     -0.231414  2 Au s          
+     5      0.224510  1 Au s                116     -0.224510  2 Au s          
+     3      0.144387  1 Au s                114     -0.144387  2 Au s          
+     6      0.083127  1 Au s                117     -0.083127  2 Au s          
      2      0.080286  1 Au s                113     -0.080286  2 Au s          
 
  Vector    2  Occ=2.000000D+00  E=-2.961357D+03  Symmetry=a1g
-              MO Center=  3.5D-39,  5.4D-39, -2.8D-11, r^2= 1.6D+00
+              MO Center= -7.8D-19,  2.4D-19, -4.1D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.231415  1 Au s                115      0.231415  2 Au s          
-     5      0.224509  1 Au s                116      0.224509  2 Au s          
-     3      0.144386  1 Au s                114      0.144386  2 Au s          
-     6      0.083128  1 Au s                117      0.083128  2 Au s          
+     4      0.231414  1 Au s                115      0.231414  2 Au s          
+     5      0.224510  1 Au s                116      0.224510  2 Au s          
+     3      0.144387  1 Au s                114      0.144387  2 Au s          
+     6      0.083127  1 Au s                117      0.083127  2 Au s          
      2      0.080286  1 Au s                113      0.080286  2 Au s          
 
- Vector    3  Occ=2.000000D+00  E=-5.238348D+02  Symmetry=a2u
-              MO Center=  1.2D-40, -2.5D-41, -5.7D-16, r^2= 1.6D+00
+ Vector    3  Occ=2.000000D+00  E=-5.238349D+02  Symmetry=a2u
+              MO Center=  1.2D-31,  1.8D-32, -4.3D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.385953  1 Au s                118     -0.385953  2 Au s          
+     7      0.385952  1 Au s                118     -0.385952  2 Au s          
      8      0.380155  1 Au s                119     -0.380155  2 Au s          
-     5     -0.139009  1 Au s                116      0.139009  2 Au s          
+     5     -0.139010  1 Au s                116      0.139010  2 Au s          
      4     -0.110578  1 Au s                115      0.110578  2 Au s          
-     3     -0.057261  1 Au s                114      0.057261  2 Au s          
+     3     -0.057262  1 Au s                114      0.057262  2 Au s          
 
- Vector    4  Occ=2.000000D+00  E=-5.238348D+02  Symmetry=a1g
-              MO Center=  1.1D-41,  2.8D-42, -1.5D-16, r^2= 1.6D+00
+ Vector    4  Occ=2.000000D+00  E=-5.238349D+02  Symmetry=a1g
+              MO Center= -9.1D-35,  2.7D-35,  6.7D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.385957  1 Au s                118      0.385957  2 Au s          
      8      0.380145  1 Au s                119      0.380145  2 Au s          
      5     -0.139009  1 Au s                116     -0.139009  2 Au s          
-     4     -0.110579  1 Au s                115     -0.110579  2 Au s          
-     3     -0.057261  1 Au s                114     -0.057261  2 Au s          
+     4     -0.110578  1 Au s                115     -0.110578  2 Au s          
+     3     -0.057262  1 Au s                114     -0.057262  2 Au s          
 
- Vector    5  Occ=2.000000D+00  E=-4.532150D+02  Symmetry=eg
-              MO Center=  2.4D-28,  7.6D-28, -2.0D-16, r^2= 1.6D+00
+ Vector    5  Occ=2.000000D+00  E=-4.532258D+02  Symmetry=eg
+              MO Center=  5.2D-32,  5.8D-32, -9.4D-18, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.326140  1 Au py               133     -0.326140  2 Au py         
-    19      0.253154  1 Au py               130     -0.253154  2 Au py         
-    25      0.191294  1 Au py               136     -0.191294  2 Au py         
-    21      0.104108  1 Au px               132     -0.104108  2 Au px         
-    18      0.080810  1 Au px               129     -0.080810  2 Au px         
+    22      0.252344  1 Au py               133     -0.252344  2 Au py         
+    21      0.231362  1 Au px               132     -0.231362  2 Au px         
+    19      0.195873  1 Au py               130     -0.195873  2 Au py         
+    18      0.179587  1 Au px               129     -0.179587  2 Au px         
+    25      0.148009  1 Au py               136     -0.148009  2 Au py         
 
- Vector    6  Occ=2.000000D+00  E=-4.531487D+02  Symmetry=eg
-              MO Center=  3.6D-28, -1.1D-28, -3.9D-16, r^2= 1.6D+00
+ Vector    6  Occ=2.000000D+00  E=-4.531379D+02  Symmetry=eg
+              MO Center= -1.7D-33,  4.8D-34,  2.7D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.326140  1 Au px               132     -0.326140  2 Au px         
-    18      0.253154  1 Au px               129     -0.253154  2 Au px         
-    24      0.191294  1 Au px               135     -0.191294  2 Au px         
-    22     -0.104108  1 Au py               133      0.104108  2 Au py         
-    19     -0.080810  1 Au py               130      0.080810  2 Au py         
+    21      0.252344  1 Au px               132     -0.252344  2 Au px         
+    22     -0.231362  1 Au py               133      0.231362  2 Au py         
+    18      0.195873  1 Au px               129     -0.195873  2 Au px         
+    19     -0.179587  1 Au py               130      0.179587  2 Au py         
+    24      0.148009  1 Au px               135     -0.148009  2 Au px         
 
- Vector    7  Occ=2.000000D+00  E=-4.531961D+02  Symmetry=eu
-              MO Center=  6.6D-33,  1.9D-33, -3.3D-16, r^2= 1.6D+00
+ Vector    7  Occ=2.000000D+00  E=-4.531858D+02  Symmetry=eu
+              MO Center=  2.0D-20, -2.9D-19, -8.8D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.329293  1 Au px               132      0.329293  2 Au px         
-    18      0.255601  1 Au px               129      0.255601  2 Au px         
-    24      0.193142  1 Au px               135      0.193142  2 Au px         
-    22      0.093661  1 Au py               133      0.093661  2 Au py         
-    19      0.072701  1 Au py               130      0.072701  2 Au py         
+    22      0.341555  1 Au py               133      0.341555  2 Au py         
+    19      0.265119  1 Au py               130      0.265119  2 Au py         
+    25      0.200334  1 Au py               136      0.200334  2 Au py         
 
- Vector    8  Occ=2.000000D+00  E=-4.531676D+02  Symmetry=eu
-              MO Center=  9.7D-34, -3.3D-33, -7.0D-16, r^2= 1.6D+00
+ Vector    8  Occ=2.000000D+00  E=-4.531778D+02  Symmetry=eu
+              MO Center=  7.6D-19,  5.2D-20, -7.4D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.329293  1 Au py               133      0.329293  2 Au py         
-    19      0.255601  1 Au py               130      0.255601  2 Au py         
-    25      0.193142  1 Au py               136      0.193142  2 Au py         
-    21     -0.093661  1 Au px               132     -0.093661  2 Au px         
-    18     -0.072701  1 Au px               129     -0.072701  2 Au px         
+    21      0.341555  1 Au px               132      0.341555  2 Au px         
+    18      0.265119  1 Au px               129      0.265119  2 Au px         
+    24      0.200334  1 Au px               135      0.200334  2 Au px         
 
  Vector    9  Occ=2.000000D+00  E=-4.531817D+02  Symmetry=a2u
-              MO Center= -2.4D-19, -2.3D-19, -4.9D-10, r^2= 1.6D+00
+              MO Center=  1.7D-32,  1.9D-32,  3.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.342353  1 Au pz               134      0.342353  2 Au pz         
@@ -807,25 +848,25 @@ task dft
     26      0.200805  1 Au pz               137      0.200805  2 Au pz         
 
  Vector   10  Occ=2.000000D+00  E=-4.531817D+02  Symmetry=a1g
-              MO Center= -4.7D-29, -4.7D-29,  4.9D-10, r^2= 1.6D+00
+              MO Center=  4.4D-33,  8.9D-33,  2.9D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.342353  1 Au pz               134     -0.342353  2 Au pz         
     20      0.265740  1 Au pz               131     -0.265740  2 Au pz         
     26      0.200803  1 Au pz               137     -0.200803  2 Au pz         
 
- Vector   11  Occ=2.000000D+00  E=-1.243031D+02  Symmetry=a2u
-              MO Center= -6.3D-36,  2.4D-35,  1.3D-16, r^2= 1.6D+00
+ Vector   11  Occ=2.000000D+00  E=-1.243032D+02  Symmetry=a2u
+              MO Center= -2.2D-32, -2.7D-32, -2.5D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.558995  1 Au s                121     -0.558995  2 Au s          
+    10      0.558994  1 Au s                121     -0.558994  2 Au s          
      9      0.460589  1 Au s                120     -0.460589  2 Au s          
      8     -0.451725  1 Au s                119      0.451725  2 Au s          
      7     -0.315536  1 Au s                118      0.315536  2 Au s          
      5      0.072140  1 Au s                116     -0.072140  2 Au s          
 
  Vector   12  Occ=2.000000D+00  E=-1.243031D+02  Symmetry=a1g
-              MO Center= -1.4D-32,  4.2D-32, -8.1D-18, r^2= 1.6D+00
+              MO Center= -1.8D-33, -3.2D-33, -1.8D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.558785  1 Au s                121      0.558785  2 Au s          
@@ -834,48 +875,48 @@ task dft
      7     -0.315515  1 Au s                118     -0.315515  2 Au s          
      5      0.072144  1 Au s                116      0.072144  2 Au s          
 
- Vector   13  Occ=2.000000D+00  E=-1.035770D+02  Symmetry=eg
-              MO Center= -6.4D-22, -5.9D-22, -3.3D-17, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-1.038191D+02  Symmetry=eg
+              MO Center= -8.8D-19,  6.7D-19,  2.8D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.392301  1 Au px               138     -0.392301  2 Au px         
-    28      0.359405  1 Au py               139     -0.359405  2 Au py         
-    30      0.158823  1 Au px               141     -0.158823  2 Au px         
-    21     -0.156836  1 Au px               132      0.156836  2 Au px         
-    31      0.145505  1 Au py               142     -0.145505  2 Au py         
+    27      0.431400  1 Au px               138     -0.431400  2 Au px         
+    28     -0.311394  1 Au py               139      0.311394  2 Au py         
+    30      0.174652  1 Au px               141     -0.174652  2 Au px         
+    21     -0.172468  1 Au px               132      0.172468  2 Au px         
+    31     -0.126068  1 Au py               142      0.126068  2 Au py         
 
- Vector   14  Occ=2.000000D+00  E=-1.038167D+02  Symmetry=eg
-              MO Center=  2.2D-21, -2.4D-21,  4.4D-17, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-1.035746D+02  Symmetry=eg
+              MO Center= -4.1D-32, -5.7D-32,  2.4D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.392301  1 Au py               139      0.392301  2 Au py         
-    27      0.359405  1 Au px               138     -0.359405  2 Au px         
-    31     -0.158823  1 Au py               142      0.158823  2 Au py         
-    22      0.156836  1 Au py               133     -0.156836  2 Au py         
-    30      0.145505  1 Au px               141     -0.145505  2 Au px         
+    28      0.431400  1 Au py               139     -0.431400  2 Au py         
+    27      0.311394  1 Au px               138     -0.311394  2 Au px         
+    31      0.174652  1 Au py               142     -0.174652  2 Au py         
+    22     -0.172468  1 Au py               133      0.172468  2 Au py         
+    30      0.126068  1 Au px               141     -0.126068  2 Au px         
 
- Vector   15  Occ=2.000000D+00  E=-1.037397D+02  Symmetry=eu
-              MO Center=  1.6D-34,  1.5D-33,  1.5D-16, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-1.038206D+02  Symmetry=eu
+              MO Center=  1.1D-21, -9.8D-22, -2.8D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.529707  1 Au px               138      0.529707  2 Au px         
-    30      0.214435  1 Au px               141      0.214435  2 Au px         
-    21     -0.211767  1 Au px               132     -0.211767  2 Au px         
-    18     -0.142905  1 Au px               129     -0.142905  2 Au px         
-    28     -0.049888  1 Au py               139     -0.049888  2 Au py         
+    27      0.403690  1 Au px               138      0.403690  2 Au px         
+    28     -0.346574  1 Au py               139     -0.346574  2 Au py         
+    30      0.163421  1 Au px               141      0.163421  2 Au px         
+    21     -0.161387  1 Au px               132     -0.161387  2 Au px         
+    31     -0.140299  1 Au py               142     -0.140299  2 Au py         
 
- Vector   16  Occ=2.000000D+00  E=-1.036537D+02  Symmetry=eu
-              MO Center=  6.3D-19,  9.4D-20,  3.0D-16, r^2= 1.6D+00
+ Vector   16  Occ=2.000000D+00  E=-1.035731D+02  Symmetry=eu
+              MO Center= -2.8D-21, -3.2D-21,  4.8D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.529707  1 Au py               139      0.529707  2 Au py         
-    31      0.214435  1 Au py               142      0.214435  2 Au py         
-    22     -0.211767  1 Au py               133     -0.211767  2 Au py         
-    19     -0.142905  1 Au py               130     -0.142905  2 Au py         
-    27      0.049888  1 Au px               138      0.049888  2 Au px         
+    28      0.403690  1 Au py               139      0.403690  2 Au py         
+    27      0.346574  1 Au px               138      0.346574  2 Au px         
+    31      0.163421  1 Au py               142      0.163421  2 Au py         
+    22     -0.161387  1 Au py               133     -0.161387  2 Au py         
+    30      0.140299  1 Au px               141      0.140299  2 Au px         
 
  Vector   17  Occ=2.000000D+00  E=-1.036956D+02  Symmetry=a2u
-              MO Center= -3.8D-18, -3.7D-18, -8.6D-10, r^2= 1.6D+00
+              MO Center=  3.8D-19, -2.7D-19, -3.4D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      0.532027  1 Au pz               140      0.532027  2 Au pz         
@@ -885,7 +926,7 @@ task dft
     26      0.032057  1 Au pz               137      0.032057  2 Au pz         
 
  Vector   18  Occ=2.000000D+00  E=-1.036955D+02  Symmetry=a1g
-              MO Center=  6.6D-19, -2.6D-18,  8.6D-10, r^2= 1.6D+00
+              MO Center=  2.1D-32,  5.1D-31, -2.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      0.532041  1 Au pz               140     -0.532041  2 Au pz         
@@ -894,104 +935,106 @@ task dft
     20     -0.143537  1 Au pz               131      0.143537  2 Au pz         
     26      0.032052  1 Au pz               137     -0.032052  2 Au pz         
 
- Vector   19  Occ=2.000000D+00  E=-8.166994D+01  Symmetry=b1u
-              MO Center= -2.1D-33, -8.8D-34,  1.6D-16, r^2= 1.6D+00
+ Vector   19  Occ=2.000000D+00  E=-8.166993D+01  Symmetry=b1u
+              MO Center= -4.5D-20,  6.2D-20, -2.9D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     51      0.413522  1 Au d -2             162     -0.413522  2 Au d -2       
     56      0.355883  1 Au d -2             167     -0.355883  2 Au d -2       
     61      0.048130  1 Au d -2             172     -0.048130  2 Au d -2       
 
- Vector   20  Occ=2.000000D+00  E=-8.166994D+01  Symmetry=b2u
-              MO Center=  8.1D-33,  9.1D-33,  2.5D-18, r^2= 1.6D+00
+ Vector   20  Occ=2.000000D+00  E=-8.166993D+01  Symmetry=b2u
+              MO Center= -1.9D-20, -1.4D-20, -3.9D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     55      0.413522  1 Au d  2             166     -0.413522  2 Au d  2       
     60      0.355883  1 Au d  2             171     -0.355883  2 Au d  2       
     65      0.048130  1 Au d  2             176     -0.048130  2 Au d  2       
 
- Vector   21  Occ=2.000000D+00  E=-8.166994D+01  Symmetry=b2g
-              MO Center= -2.4D-19, -2.2D-20, -1.3D-16, r^2= 1.6D+00
+ Vector   21  Occ=2.000000D+00  E=-8.166993D+01  Symmetry=b2g
+              MO Center= -6.2D-34,  1.1D-33,  2.1D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     51      0.413522  1 Au d -2             162      0.413522  2 Au d -2       
     56      0.355882  1 Au d -2             167      0.355882  2 Au d -2       
     61      0.048131  1 Au d -2             172      0.048131  2 Au d -2       
 
- Vector   22  Occ=2.000000D+00  E=-8.166994D+01  Symmetry=b1g
-              MO Center= -2.5D-19,  2.7D-18,  2.1D-16, r^2= 1.6D+00
+ Vector   22  Occ=2.000000D+00  E=-8.166993D+01  Symmetry=b1g
+              MO Center= -1.4D-32, -9.9D-34,  2.1D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     55      0.413522  1 Au d  2             166      0.413522  2 Au d  2       
     60      0.355882  1 Au d  2             171      0.355882  2 Au d  2       
     65      0.048131  1 Au d  2             176      0.048131  2 Au d  2       
 
- Vector   23  Occ=2.000000D+00  E=-8.178190D+01  Symmetry=eg
-              MO Center=  2.0D-18, -1.6D-18,  3.0D-08, r^2= 1.6D+00
+ Vector   23  Occ=2.000000D+00  E=-8.157941D+01  Symmetry=eg
+              MO Center=  8.7D-19,  1.1D-17,  3.3D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.319141  1 Au d  1             165      0.319141  2 Au d  1       
-    59      0.274655  1 Au d  1             170      0.274655  2 Au d  1       
-    52      0.262965  1 Au d -1             163      0.262965  2 Au d -1       
-    57      0.226309  1 Au d -1             168      0.226309  2 Au d -1       
-    64      0.037144  1 Au d  1             175      0.037144  2 Au d  1       
+    52      0.412043  1 Au d -1             163      0.412043  2 Au d -1       
+    57      0.354607  1 Au d -1             168      0.354607  2 Au d -1       
+    62      0.047956  1 Au d -1             173      0.047956  2 Au d -1       
+    54     -0.034958  1 Au d  1             165     -0.034958  2 Au d  1       
+    59     -0.030085  1 Au d  1             170     -0.030085  2 Au d  1       
 
- Vector   24  Occ=2.000000D+00  E=-8.155657D+01  Symmetry=eg
-              MO Center=  2.8D-18,  3.4D-18,  2.3D-08, r^2= 1.6D+00
+ Vector   24  Occ=2.000000D+00  E=-8.175894D+01  Symmetry=eg
+              MO Center=  1.9D-18, -1.9D-19,  4.0D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.319141  1 Au d -1             163      0.319141  2 Au d -1       
-    57      0.274655  1 Au d -1             168      0.274655  2 Au d -1       
-    54     -0.262965  1 Au d  1             165     -0.262965  2 Au d  1       
-    59     -0.226309  1 Au d  1             170     -0.226309  2 Au d  1       
-    62      0.037144  1 Au d -1             173      0.037144  2 Au d -1       
+    54      0.412043  1 Au d  1             165      0.412043  2 Au d  1       
+    59      0.354607  1 Au d  1             170      0.354607  2 Au d  1       
+    64      0.047956  1 Au d  1             175      0.047956  2 Au d  1       
+    52      0.034958  1 Au d -1             163      0.034958  2 Au d -1       
+    57      0.030085  1 Au d -1             168      0.030085  2 Au d -1       
 
- Vector   25  Occ=2.000000D+00  E=-8.172918D+01  Symmetry=eu
-              MO Center=  4.0D-18,  2.7D-19, -2.8D-08, r^2= 1.6D+00
+ Vector   25  Occ=2.000000D+00  E=-8.166921D+01  Symmetry=eu
+              MO Center= -4.0D-17, -1.3D-17, -3.3D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.412602  1 Au d  1             165     -0.412602  2 Au d  1       
-    59      0.355087  1 Au d  1             170     -0.355087  2 Au d  1       
-    64      0.048022  1 Au d  1             175     -0.048022  2 Au d  1       
-    52     -0.027596  1 Au d -1             163      0.027596  2 Au d -1       
+    54      0.392938  1 Au d  1             165     -0.392938  2 Au d  1       
+    59      0.338164  1 Au d  1             170     -0.338164  2 Au d  1       
+    52     -0.128849  1 Au d -1             163      0.128849  2 Au d -1       
+    57     -0.110888  1 Au d -1             168      0.110888  2 Au d -1       
+    64      0.045734  1 Au d  1             175     -0.045734  2 Au d  1       
 
- Vector   26  Occ=2.000000D+00  E=-8.160907D+01  Symmetry=eu
-              MO Center= -2.4D-19,  3.5D-18, -2.6D-08, r^2= 1.6D+00
+ Vector   26  Occ=2.000000D+00  E=-8.166895D+01  Symmetry=eu
+              MO Center=  1.3D-17, -3.9D-17, -4.1D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.412602  1 Au d -1             163     -0.412602  2 Au d -1       
-    57      0.355087  1 Au d -1             168     -0.355087  2 Au d -1       
-    62      0.048022  1 Au d -1             173     -0.048022  2 Au d -1       
-    54      0.027596  1 Au d  1             165     -0.027596  2 Au d  1       
+    52      0.392938  1 Au d -1             163     -0.392938  2 Au d -1       
+    57      0.338164  1 Au d -1             168     -0.338164  2 Au d -1       
+    54      0.128849  1 Au d  1             165     -0.128849  2 Au d  1       
+    59      0.110888  1 Au d  1             170     -0.110888  2 Au d  1       
+    62      0.045734  1 Au d -1             173     -0.045734  2 Au d -1       
 
- Vector   27  Occ=2.000000D+00  E=-8.166885D+01  Symmetry=a1g
-              MO Center= -4.5D-18, -3.5D-18,  1.6D-08, r^2= 1.6D+00
+ Vector   27  Occ=2.000000D+00  E=-8.166884D+01  Symmetry=a1g
+              MO Center=  2.8D-17,  5.2D-17,  1.9D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     53      0.413523  1 Au d  0             164      0.413523  2 Au d  0       
     58      0.355882  1 Au d  0             169      0.355882  2 Au d  0       
     63      0.048127  1 Au d  0             174      0.048127  2 Au d  0       
 
- Vector   28  Occ=2.000000D+00  E=-8.166885D+01  Symmetry=a2u
-              MO Center= -1.2D-18,  1.8D-18, -1.6D-08, r^2= 1.6D+00
+ Vector   28  Occ=2.000000D+00  E=-8.166884D+01  Symmetry=a2u
+              MO Center= -3.4D-18, -1.0D-17, -1.9D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     53      0.413523  1 Au d  0             164     -0.413523  2 Au d  0       
     58      0.355882  1 Au d  0             169     -0.355882  2 Au d  0       
     63      0.048128  1 Au d  0             174     -0.048128  2 Au d  0       
 
- Vector   29  Occ=2.000000D+00  E=-2.728615D+01  Symmetry=a2u
-              MO Center=  6.8D-20, -1.7D-19, -5.0D-10, r^2= 1.6D+00
+ Vector   29  Occ=2.000000D+00  E=-2.728616D+01  Symmetry=a2u
+              MO Center=  4.7D-19, -3.4D-19,  1.9D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11     -0.733951  1 Au s                122      0.733951  2 Au s          
-    10      0.713399  1 Au s                121     -0.713399  2 Au s          
-     9      0.477155  1 Au s                120     -0.477155  2 Au s          
+    10      0.713398  1 Au s                121     -0.713398  2 Au s          
+     9      0.477156  1 Au s                120     -0.477156  2 Au s          
     12     -0.446876  1 Au s                123      0.446876  2 Au s          
      8     -0.305245  1 Au s                119      0.305245  2 Au s          
 
- Vector   30  Occ=2.000000D+00  E=-2.728615D+01  Symmetry=a1g
-              MO Center=  6.1D-18, -2.3D-18,  5.0D-10, r^2= 1.6D+00
+ Vector   30  Occ=2.000000D+00  E=-2.728616D+01  Symmetry=a1g
+              MO Center=  1.9D-23, -4.8D-23,  3.5D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11     -0.734091  1 Au s                122     -0.734091  2 Au s          
@@ -1000,48 +1043,48 @@ task dft
     12     -0.446606  1 Au s                123     -0.446606  2 Au s          
      8     -0.305233  1 Au s                119     -0.305233  2 Au s          
 
- Vector   31  Occ=2.000000D+00  E=-2.047642D+01  Symmetry=eg
-              MO Center=  1.8D-18,  5.7D-18,  7.3D-11, r^2= 1.6D+00
+ Vector   31  Occ=2.000000D+00  E=-2.047092D+01  Symmetry=eg
+              MO Center=  1.9D-17,  2.7D-17, -8.3D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.591596  1 Au px               144     -0.591596  2 Au px         
-    27     -0.422091  1 Au px               138      0.422091  2 Au px         
-    34      0.198876  1 Au py               145     -0.198876  2 Au py         
-    28     -0.141894  1 Au py               139      0.141894  2 Au py         
-    30      0.111857  1 Au px               141     -0.111857  2 Au px         
+    34      0.534638  1 Au py               145     -0.534638  2 Au py         
+    28     -0.381453  1 Au py               139      0.381453  2 Au py         
+    33      0.322024  1 Au px               144     -0.322024  2 Au px         
+    27     -0.229757  1 Au px               138      0.229757  2 Au px         
+    31      0.101088  1 Au py               142     -0.101088  2 Au py         
 
- Vector   32  Occ=2.000000D+00  E=-2.048766D+01  Symmetry=eg
-              MO Center=  5.4D-18, -1.9D-17,  2.9D-12, r^2= 1.6D+00
+ Vector   32  Occ=2.000000D+00  E=-2.049317D+01  Symmetry=eg
+              MO Center= -2.7D-16,  1.6D-16, -5.5D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.591596  1 Au py               145     -0.591596  2 Au py         
-    28     -0.422091  1 Au py               139      0.422091  2 Au py         
-    33     -0.198876  1 Au px               144      0.198876  2 Au px         
-    27      0.141894  1 Au px               138     -0.141894  2 Au px         
-    31      0.111857  1 Au py               142     -0.111857  2 Au py         
+    33      0.534638  1 Au px               144     -0.534638  2 Au px         
+    27     -0.381453  1 Au px               138      0.381453  2 Au px         
+    34     -0.322024  1 Au py               145      0.322024  2 Au py         
+    28      0.229757  1 Au py               139     -0.229757  2 Au py         
+    30      0.101088  1 Au px               141     -0.101088  2 Au px         
 
- Vector   33  Occ=2.000000D+00  E=-2.049383D+01  Symmetry=eu
-              MO Center=  1.1D-14, -1.0D-14, -8.6D-13, r^2= 1.6D+00
+ Vector   33  Occ=2.000000D+00  E=-2.049321D+01  Symmetry=eu
+              MO Center=  2.8D-20, -1.7D-20,  5.6D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.472034  1 Au px               144      0.472034  2 Au px         
-    34     -0.408220  1 Au py               145     -0.408220  2 Au py         
-    27     -0.336826  1 Au px               138     -0.336826  2 Au px         
-    28      0.291291  1 Au py               139      0.291291  2 Au py         
-    30      0.089278  1 Au px               141      0.089278  2 Au px         
+    33      0.532555  1 Au px               144      0.532555  2 Au px         
+    27     -0.380012  1 Au px               138     -0.380012  2 Au px         
+    34     -0.325337  1 Au py               145     -0.325337  2 Au py         
+    28      0.232149  1 Au py               139      0.232149  2 Au py         
+    30      0.100725  1 Au px               141      0.100725  2 Au px         
 
- Vector   34  Occ=2.000000D+00  E=-2.047024D+01  Symmetry=eu
-              MO Center= -1.4D-14, -1.6D-14, -7.5D-11, r^2= 1.6D+00
+ Vector   34  Occ=2.000000D+00  E=-2.047087D+01  Symmetry=eu
+              MO Center= -2.2D-14, -3.7D-14,  8.2D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.472034  1 Au py               145      0.472034  2 Au py         
-    33      0.408220  1 Au px               144      0.408220  2 Au px         
-    28     -0.336826  1 Au py               139     -0.336826  2 Au py         
-    27     -0.291291  1 Au px               138     -0.291291  2 Au px         
-    31      0.089278  1 Au py               142      0.089278  2 Au py         
+    34      0.532555  1 Au py               145      0.532555  2 Au py         
+    28     -0.380012  1 Au py               139     -0.380012  2 Au py         
+    33      0.325337  1 Au px               144      0.325337  2 Au px         
+    27     -0.232149  1 Au px               138     -0.232149  2 Au px         
+    31      0.100725  1 Au py               142      0.100725  2 Au py         
 
  Vector   35  Occ=2.000000D+00  E=-2.048198D+01  Symmetry=a2u
-              MO Center= -6.6D-18,  2.0D-17, -3.4D-12, r^2= 1.6D+00
+              MO Center=  2.5D-16, -1.9D-16,  6.8D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      0.624207  1 Au pz               146      0.624207  2 Au pz         
@@ -1051,7 +1094,7 @@ task dft
     38      0.074864  1 Au pz               149      0.074864  2 Au pz         
 
  Vector   36  Occ=2.000000D+00  E=-2.048197D+01  Symmetry=a1g
-              MO Center=  3.6D-15,  2.6D-14,  3.4D-12, r^2= 1.6D+00
+              MO Center=  2.3D-14,  3.7D-14, -7.7D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      0.624115  1 Au pz               146     -0.624115  2 Au pz         
@@ -1060,8 +1103,8 @@ task dft
     23      0.110256  1 Au pz               134     -0.110256  2 Au pz         
     38      0.075023  1 Au pz               149     -0.075023  2 Au pz         
 
- Vector   37  Occ=2.000000D+00  E=-1.229436D+01  Symmetry=a1g
-              MO Center= -2.0D-18,  4.6D-17,  8.3D-08, r^2= 1.6D+00
+ Vector   37  Occ=2.000000D+00  E=-1.229435D+01  Symmetry=a1g
+              MO Center= -3.3D-16, -5.3D-16,  5.1D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     63      0.442223  1 Au d  0             174      0.442223  2 Au d  0       
@@ -1070,7 +1113,7 @@ task dft
     58     -0.097197  1 Au d  0             169     -0.097197  2 Au d  0       
 
  Vector   38  Occ=2.000000D+00  E=-1.229434D+01  Symmetry=a2u
-              MO Center= -1.4D-17,  1.5D-17, -8.3D-08, r^2= 1.6D+00
+              MO Center=  4.1D-18, -1.0D-19, -5.1D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     63      0.442249  1 Au d  0             174     -0.442249  2 Au d  0       
@@ -1079,7 +1122,7 @@ task dft
     58     -0.097204  1 Au d  0             169      0.097204  2 Au d  0       
 
  Vector   39  Occ=2.000000D+00  E=-1.229409D+01  Symmetry=b1u
-              MO Center= -4.0D-19, -6.4D-18,  6.3D-16, r^2= 1.6D+00
+              MO Center= -4.6D-18, -4.2D-18, -2.6D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.442356  1 Au d -2             172     -0.442356  2 Au d -2       
@@ -1088,7 +1131,7 @@ task dft
     56     -0.097221  1 Au d -2             167      0.097221  2 Au d -2       
 
  Vector   40  Occ=2.000000D+00  E=-1.229409D+01  Symmetry=b2u
-              MO Center= -3.3D-19, -6.8D-19, -1.1D-16, r^2= 1.6D+00
+              MO Center=  5.1D-19, -3.4D-19,  1.3D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     65      0.442356  1 Au d  2             176     -0.442356  2 Au d  2       
@@ -1097,7 +1140,7 @@ task dft
     60     -0.097221  1 Au d  2             171      0.097221  2 Au d  2       
 
  Vector   41  Occ=2.000000D+00  E=-1.229408D+01  Symmetry=b2g
-              MO Center=  8.6D-17,  2.6D-16, -5.3D-16, r^2= 1.6D+00
+              MO Center= -2.9D-16, -1.7D-16,  3.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.442366  1 Au d -2             172      0.442366  2 Au d -2       
@@ -1106,7 +1149,7 @@ task dft
     56     -0.097223  1 Au d -2             167     -0.097223  2 Au d -2       
 
  Vector   42  Occ=2.000000D+00  E=-1.229408D+01  Symmetry=b1g
-              MO Center=  8.4D-17, -3.6D-18,  6.9D-17, r^2= 1.6D+00
+              MO Center= -2.8D-16,  4.5D-16, -9.2D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     65      0.442366  1 Au d  2             176      0.442366  2 Au d  2       
@@ -1114,174 +1157,172 @@ task dft
     55     -0.223109  1 Au d  2             166     -0.223109  2 Au d  2       
     60     -0.097223  1 Au d  2             171     -0.097223  2 Au d  2       
 
- Vector   43  Occ=2.000000D+00  E=-1.229403D+01  Symmetry=eg
-              MO Center=  1.9D-18, -1.5D-17,  3.2D-10, r^2= 1.6D+00
+ Vector   43  Occ=2.000000D+00  E=-1.229277D+01  Symmetry=eg
+              MO Center= -5.1D-16, -2.2D-16,  3.9D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.439498  1 Au d -1             173      0.439498  2 Au d -1       
-    67      0.347145  1 Au d -1             178      0.347145  2 Au d -1       
-    52     -0.221685  1 Au d -1             163     -0.221685  2 Au d -1       
-    57     -0.096594  1 Au d -1             168     -0.096594  2 Au d -1       
-    64      0.049641  1 Au d  1             175      0.049641  2 Au d  1       
+    62      0.442278  1 Au d -1             173      0.442278  2 Au d -1       
+    67      0.349341  1 Au d -1             178      0.349341  2 Au d -1       
+    52     -0.223088  1 Au d -1             163     -0.223088  2 Au d -1       
+    57     -0.097205  1 Au d -1             168     -0.097205  2 Au d -1       
 
- Vector   44  Occ=2.000000D+00  E=-1.229401D+01  Symmetry=eg
-              MO Center=  1.0D-15, -9.5D-15,  2.7D-08, r^2= 1.6D+00
+ Vector   44  Occ=2.000000D+00  E=-1.229526D+01  Symmetry=eg
+              MO Center= -5.5D-16,  1.7D-17,  3.4D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.439498  1 Au d  1             175      0.439498  2 Au d  1       
-    69      0.347145  1 Au d  1             180      0.347145  2 Au d  1       
-    54     -0.221685  1 Au d  1             165     -0.221685  2 Au d  1       
-    59     -0.096594  1 Au d  1             170     -0.096594  2 Au d  1       
-    62     -0.049641  1 Au d -1             173     -0.049641  2 Au d -1       
+    64      0.442278  1 Au d  1             175      0.442278  2 Au d  1       
+    69      0.349341  1 Au d  1             180      0.349341  2 Au d  1       
+    54     -0.223088  1 Au d  1             165     -0.223088  2 Au d  1       
+    59     -0.097205  1 Au d  1             170     -0.097205  2 Au d  1       
 
- Vector   45  Occ=2.000000D+00  E=-1.229121D+01  Symmetry=eu
-              MO Center= -3.3D-17, -2.6D-16, -1.8D-09, r^2= 1.6D+00
+ Vector   45  Occ=2.000000D+00  E=-1.229128D+01  Symmetry=eu
+              MO Center= -9.3D-17, -1.4D-16, -3.9D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.438813  1 Au d -1             173     -0.438813  2 Au d -1       
-    67      0.346563  1 Au d -1             178     -0.346563  2 Au d -1       
-    52     -0.221335  1 Au d -1             163      0.221335  2 Au d -1       
-    57     -0.096444  1 Au d -1             168      0.096444  2 Au d -1       
-    64     -0.055451  1 Au d  1             175      0.055451  2 Au d  1       
+    62      0.439050  1 Au d -1             173     -0.439050  2 Au d -1       
+    67      0.346750  1 Au d -1             178     -0.346750  2 Au d -1       
+    52     -0.221454  1 Au d -1             163      0.221454  2 Au d -1       
+    57     -0.096496  1 Au d -1             168      0.096496  2 Au d -1       
+    64     -0.053543  1 Au d  1             175      0.053543  2 Au d  1       
 
- Vector   46  Occ=2.000000D+00  E=-1.229681D+01  Symmetry=eu
-              MO Center= -5.6D-15,  9.3D-15, -2.6D-08, r^2= 1.6D+00
+ Vector   46  Occ=2.000000D+00  E=-1.229674D+01  Symmetry=eu
+              MO Center= -3.1D-16, -1.2D-16, -3.3D-08, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.438813  1 Au d  1             175     -0.438813  2 Au d  1       
-    69      0.346563  1 Au d  1             180     -0.346563  2 Au d  1       
-    54     -0.221335  1 Au d  1             165      0.221335  2 Au d  1       
-    59     -0.096444  1 Au d  1             170      0.096444  2 Au d  1       
-    62      0.055451  1 Au d -1             173     -0.055451  2 Au d -1       
+    64      0.439050  1 Au d  1             175     -0.439050  2 Au d  1       
+    69      0.346750  1 Au d  1             180     -0.346750  2 Au d  1       
+    54     -0.221454  1 Au d  1             165      0.221454  2 Au d  1       
+    59     -0.096496  1 Au d  1             170      0.096496  2 Au d  1       
+    62      0.053543  1 Au d -1             173     -0.053543  2 Au d -1       
 
- Vector   47  Occ=2.000000D+00  E=-4.140959D+00  Symmetry=a1g
-              MO Center=  1.1D-17,  1.3D-17, -8.6D-16, r^2= 1.8D+00
+ Vector   47  Occ=2.000000D+00  E=-4.140960D+00  Symmetry=a1g
+              MO Center= -2.0D-17, -3.2D-17,  1.3D-16, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     -0.665285  1 Au s                124     -0.665285  2 Au s          
-    11      0.628583  1 Au s                122      0.628583  2 Au s          
-    12      0.559592  1 Au s                123      0.559592  2 Au s          
+    13     -0.665286  1 Au s                124     -0.665286  2 Au s          
+    11      0.628584  1 Au s                122      0.628584  2 Au s          
+    12      0.559591  1 Au s                123      0.559591  2 Au s          
     14     -0.439709  1 Au s                125     -0.439709  2 Au s          
     10     -0.419225  1 Au s                121     -0.419225  2 Au s          
 
- Vector   48  Occ=2.000000D+00  E=-4.140282D+00  Symmetry=a2u
-              MO Center=  3.7D-14,  2.1D-14,  6.9D-13, r^2= 1.8D+00
+ Vector   48  Occ=2.000000D+00  E=-4.140283D+00  Symmetry=a2u
+              MO Center=  3.7D-18,  2.4D-18,  2.8D-16, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13     -0.664962  1 Au s                124      0.664962  2 Au s          
     11      0.629022  1 Au s                122     -0.629022  2 Au s          
     12      0.559528  1 Au s                123     -0.559528  2 Au s          
     14     -0.441177  1 Au s                125      0.441177  2 Au s          
-    10     -0.419477  1 Au s                121      0.419477  2 Au s          
+    10     -0.419476  1 Au s                121      0.419476  2 Au s          
 
- Vector   49  Occ=2.000000D+00  E=-3.176330D+00  Symmetry=a1g
-              MO Center=  4.0D-16, -7.8D-16,  1.6D-09, r^2= 1.6D+00
+ Vector   49  Occ=2.000000D+00  E=-3.176329D+00  Symmetry=a1g
+              MO Center=  8.8D-16, -2.8D-15, -2.4D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     94      0.692660  1 Au f  0             205     -0.692660  2 Au f  0       
    101      0.049403  1 Au f  0             212     -0.049403  2 Au f  0       
 
- Vector   50  Occ=2.000000D+00  E=-3.176219D+00  Symmetry=a2u
-              MO Center=  1.6D-17, -3.0D-16, -1.6D-09, r^2= 1.6D+00
+ Vector   50  Occ=2.000000D+00  E=-3.176218D+00  Symmetry=a2u
+              MO Center= -2.4D-16,  2.2D-16,  2.4D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     94      0.692713  1 Au f  0             205      0.692713  2 Au f  0       
    101      0.049404  1 Au f  0             212      0.049404  2 Au f  0       
 
- Vector   51  Occ=2.000000D+00  E=-3.175789D+00  Symmetry=eu
-              MO Center=  1.6D-14,  7.6D-15,  4.3D-09, r^2= 1.6D+00
+ Vector   51  Occ=2.000000D+00  E=-3.175793D+00  Symmetry=eu
+              MO Center=  8.2D-13,  2.4D-13,  4.4D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    93      0.692020  1 Au f -1             204      0.692020  2 Au f -1       
-   100      0.049171  1 Au f -1             211      0.049171  2 Au f -1       
-    95     -0.030992  1 Au f  1             206     -0.030992  2 Au f  1       
+    93      0.691952  1 Au f -1             204      0.691952  2 Au f -1       
+   100      0.049166  1 Au f -1             211      0.049166  2 Au f -1       
+    95     -0.032482  1 Au f  1             206     -0.032482  2 Au f  1       
 
- Vector   52  Occ=2.000000D+00  E=-3.176270D+00  Symmetry=eu
-              MO Center= -1.2D-14,  8.8D-15,  5.5D-09, r^2= 1.6D+00
+ Vector   52  Occ=2.000000D+00  E=-3.176266D+00  Symmetry=eu
+              MO Center= -8.8D-16,  9.2D-17,  3.6D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.692020  1 Au f  1             206      0.692020  2 Au f  1       
-   102      0.049171  1 Au f  1             213      0.049171  2 Au f  1       
-    93      0.030992  1 Au f -1             204      0.030992  2 Au f -1       
+    95      0.691952  1 Au f  1             206      0.691952  2 Au f  1       
+   102      0.049166  1 Au f  1             213      0.049166  2 Au f  1       
+    93      0.032482  1 Au f -1             204      0.032482  2 Au f -1       
 
- Vector   53  Occ=2.000000D+00  E=-3.176230D+00  Symmetry=eg
-              MO Center=  2.1D-16, -3.4D-16, -5.5D-09, r^2= 1.6D+00
+ Vector   53  Occ=2.000000D+00  E=-3.175752D+00  Symmetry=eg
+              MO Center= -1.3D-13, -3.8D-14, -4.4D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.692024  1 Au f  1             206     -0.692024  2 Au f  1       
-   102      0.049274  1 Au f  1             213     -0.049274  2 Au f  1       
-    93      0.031079  1 Au f -1             204     -0.031079  2 Au f -1       
+    93      0.691960  1 Au f -1             204     -0.691960  2 Au f -1       
+   100      0.049269  1 Au f -1             211     -0.049269  2 Au f -1       
+    95     -0.032486  1 Au f  1             206      0.032486  2 Au f  1       
 
- Vector   54  Occ=2.000000D+00  E=-3.175748D+00  Symmetry=eg
-              MO Center= -4.9D-16,  1.1D-16, -4.3D-09, r^2= 1.6D+00
+ Vector   54  Occ=2.000000D+00  E=-3.176225D+00  Symmetry=eg
+              MO Center=  6.5D-16, -4.8D-17, -3.6D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    93      0.692024  1 Au f -1             204     -0.692024  2 Au f -1       
-   100      0.049274  1 Au f -1             211     -0.049274  2 Au f -1       
-    95     -0.031079  1 Au f  1             206      0.031079  2 Au f  1       
+    95      0.691960  1 Au f  1             206     -0.691960  2 Au f  1       
+   102      0.049269  1 Au f  1             213     -0.049269  2 Au f  1       
+    93      0.032486  1 Au f -1             204     -0.032486  2 Au f -1       
 
  Vector   55  Occ=2.000000D+00  E=-3.175464D+00  Symmetry=b1g
-              MO Center= -7.8D-15, -5.7D-15,  7.2D-10, r^2= 1.6D+00
+              MO Center=  9.2D-15, -1.9D-13,  4.0D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     96      0.692776  1 Au f  2             207     -0.692776  2 Au f  2       
    103      0.049057  1 Au f  2             214     -0.049057  2 Au f  2       
 
  Vector   56  Occ=2.000000D+00  E=-3.175464D+00  Symmetry=b2g
-              MO Center= -1.5D-14, -1.7D-14,  3.6D-10, r^2= 1.6D+00
+              MO Center= -8.3D-13, -3.9D-14,  1.2D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     92      0.692776  1 Au f -2             203     -0.692776  2 Au f -2       
     99      0.049057  1 Au f -2             210     -0.049057  2 Au f -2       
 
- Vector   57  Occ=2.000000D+00  E=-3.175461D+00  Symmetry=b2u
-              MO Center= -1.9D-15,  7.7D-16, -7.2D-10, r^2= 1.6D+00
+ Vector   57  Occ=2.000000D+00  E=-3.175460D+00  Symmetry=b2u
+              MO Center= -1.5D-15,  3.5D-14, -6.9D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     96      0.692774  1 Au f  2             207      0.692774  2 Au f  2       
    103      0.049104  1 Au f  2             214      0.049104  2 Au f  2       
 
- Vector   58  Occ=2.000000D+00  E=-3.175461D+00  Symmetry=b1u
-              MO Center=  1.5D-15,  9.4D-15, -3.6D-10, r^2= 1.6D+00
+ Vector   58  Occ=2.000000D+00  E=-3.175460D+00  Symmetry=b1u
+              MO Center=  1.5D-13,  7.2D-15,  6.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     92      0.692774  1 Au f -2             203      0.692774  2 Au f -2       
     99      0.049104  1 Au f -2             210      0.049104  2 Au f -2       
 
- Vector   59  Occ=2.000000D+00  E=-3.174119D+00  Symmetry=eg
-              MO Center= -1.5D-17,  1.2D-17,  1.5D-09, r^2= 1.6D+00
+ Vector   59  Occ=2.000000D+00  E=-3.174115D+00  Symmetry=eg
+              MO Center= -8.6D-16,  1.3D-16,  1.5D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    91      0.691244  1 Au f -3             202     -0.691244  2 Au f -3       
-    98      0.048731  1 Au f -3             209     -0.048731  2 Au f -3       
-    97      0.047163  1 Au f  3             208     -0.047163  2 Au f  3       
+    91      0.691240  1 Au f -3             202     -0.691240  2 Au f -3       
+    98      0.048730  1 Au f -3             209     -0.048730  2 Au f -3       
+    97      0.047223  1 Au f  3             208     -0.047223  2 Au f  3       
 
- Vector   60  Occ=2.000000D+00  E=-3.176483D+00  Symmetry=eg
-              MO Center= -7.8D-17,  4.8D-17,  2.0D-09, r^2= 1.6D+00
+ Vector   60  Occ=2.000000D+00  E=-3.176486D+00  Symmetry=eg
+              MO Center= -2.5D-17,  3.9D-17,  2.1D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.691244  1 Au f  3             208     -0.691244  2 Au f  3       
-   104      0.048731  1 Au f  3             215     -0.048731  2 Au f  3       
-    91     -0.047163  1 Au f -3             202      0.047163  2 Au f -3       
+    97      0.691240  1 Au f  3             208     -0.691240  2 Au f  3       
+   104      0.048730  1 Au f  3             215     -0.048730  2 Au f  3       
+    91     -0.047223  1 Au f -3             202      0.047223  2 Au f -3       
 
- Vector   61  Occ=2.000000D+00  E=-3.176482D+00  Symmetry=eu
-              MO Center=  7.2D-17,  9.5D-17, -2.0D-09, r^2= 1.6D+00
+ Vector   61  Occ=2.000000D+00  E=-3.174114D+00  Symmetry=eu
+              MO Center= -6.8D-19,  1.1D-18, -1.5D-09, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.691244  1 Au f  3             208      0.691244  2 Au f  3       
-   104      0.048724  1 Au f  3             215      0.048724  2 Au f  3       
-    91     -0.047167  1 Au f -3             202     -0.047167  2 Au f -3       
-
- Vector   62  Occ=2.000000D+00  E=-3.174118D+00  Symmetry=eu
-              MO Center= -6.0D-17, -1.9D-16, -1.5D-09, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    91      0.691244  1 Au f -3             202      0.691244  2 Au f -3       
+    91      0.691240  1 Au f -3             202      0.691240  2 Au f -3       
     98      0.048724  1 Au f -3             209      0.048724  2 Au f -3       
-    97      0.047167  1 Au f  3             208      0.047167  2 Au f  3       
+    97      0.047224  1 Au f  3             208      0.047224  2 Au f  3       
+
+ Vector   62  Occ=2.000000D+00  E=-3.176486D+00  Symmetry=eu
+              MO Center=  4.5D-19,  2.1D-19, -2.1D-09, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.691240  1 Au f  3             208      0.691240  2 Au f  3       
+   104      0.048724  1 Au f  3             215      0.048724  2 Au f  3       
+    91     -0.047224  1 Au f -3             202     -0.047224  2 Au f -3       
 
  Vector   63  Occ=2.000000D+00  E=-2.331233D+00  Symmetry=a1g
-              MO Center= -1.5D-17,  1.6D-18, -6.5D-13, r^2= 1.9D+00
+              MO Center=  7.9D-18,  2.1D-17,  5.1D-17, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41      0.514156  1 Au pz               152     -0.514156  2 Au pz         
@@ -1291,7 +1332,7 @@ task dft
     44      0.112726  1 Au pz               155     -0.112726  2 Au pz         
 
  Vector   64  Occ=2.000000D+00  E=-2.319544D+00  Symmetry=a2u
-              MO Center= -2.1D-17, -3.7D-18,  3.1D-16, r^2= 1.9D+00
+              MO Center=  8.1D-17,  1.1D-16, -4.8D-17, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41      0.519562  1 Au pz               152      0.519562  2 Au pz         
@@ -1300,48 +1341,48 @@ task dft
     29      0.203059  1 Au pz               140      0.203059  2 Au pz         
     44      0.111750  1 Au pz               155      0.111750  2 Au pz         
 
- Vector   65  Occ=2.000000D+00  E=-2.313927D+00  Symmetry=eu
-              MO Center=  8.1D-15, -3.3D-14,  4.2D-12, r^2= 1.9D+00
+ Vector   65  Occ=2.000000D+00  E=-2.313947D+00  Symmetry=eu
+              MO Center= -3.0D-15,  1.2D-14, -1.4D-12, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.516144  1 Au py               151      0.516144  2 Au py         
-    34     -0.440309  1 Au py               145     -0.440309  2 Au py         
-    37      0.257380  1 Au py               148      0.257380  2 Au py         
-    28      0.202380  1 Au py               139      0.202380  2 Au py         
-    43      0.112839  1 Au py               154      0.112839  2 Au py         
+    40      0.516097  1 Au py               151      0.516097  2 Au py         
+    34     -0.440269  1 Au py               145     -0.440269  2 Au py         
+    37      0.257357  1 Au py               148      0.257357  2 Au py         
+    28      0.202362  1 Au py               139      0.202362  2 Au py         
+    43      0.112829  1 Au py               154      0.112829  2 Au py         
 
- Vector   66  Occ=2.000000D+00  E=-2.314016D+00  Symmetry=eu
-              MO Center= -2.0D-15,  1.1D-14,  3.1D-12, r^2= 1.9D+00
+ Vector   66  Occ=2.000000D+00  E=-2.313996D+00  Symmetry=eu
+              MO Center= -1.3D-14,  1.9D-15, -8.2D-12, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.516144  1 Au px               150      0.516144  2 Au px         
-    33     -0.440309  1 Au px               144     -0.440309  2 Au px         
-    36      0.257380  1 Au px               147      0.257380  2 Au px         
-    27      0.202380  1 Au px               138      0.202380  2 Au px         
-    42      0.112839  1 Au px               153      0.112839  2 Au px         
+    39      0.516097  1 Au px               150      0.516097  2 Au px         
+    33     -0.440269  1 Au px               144     -0.440269  2 Au px         
+    36      0.257357  1 Au px               147      0.257357  2 Au px         
+    27      0.202362  1 Au px               138      0.202362  2 Au px         
+    42      0.112829  1 Au px               153      0.112829  2 Au px         
 
- Vector   67  Occ=2.000000D+00  E=-2.312863D+00  Symmetry=eg
-              MO Center= -6.7D-15,  2.1D-14, -4.2D-12, r^2= 1.9D+00
+ Vector   67  Occ=2.000000D+00  E=-2.312936D+00  Symmetry=eg
+              MO Center=  2.8D-20,  1.5D-19,  7.9D-12, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.517006  1 Au py               151     -0.517006  2 Au py         
-    34     -0.440717  1 Au py               145      0.440717  2 Au py         
-    37      0.257576  1 Au py               148     -0.257576  2 Au py         
-    28      0.202580  1 Au py               139     -0.202580  2 Au py         
-    43      0.112259  1 Au py               154     -0.112259  2 Au py         
+    39      0.516937  1 Au px               150     -0.516937  2 Au px         
+    33     -0.440658  1 Au px               144      0.440658  2 Au px         
+    36      0.257541  1 Au px               147     -0.257541  2 Au px         
+    27      0.202553  1 Au px               138     -0.202553  2 Au px         
+    42      0.112244  1 Au px               153     -0.112244  2 Au px         
 
- Vector   68  Occ=2.000000D+00  E=-2.312955D+00  Symmetry=eg
-              MO Center= -1.2D-15,  6.3D-17, -3.1D-12, r^2= 1.9D+00
+ Vector   68  Occ=2.000000D+00  E=-2.312881D+00  Symmetry=eg
+              MO Center= -5.7D-15,  2.6D-14,  1.7D-12, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.517006  1 Au px               150     -0.517006  2 Au px         
-    33     -0.440717  1 Au px               144      0.440717  2 Au px         
-    36      0.257576  1 Au px               147     -0.257576  2 Au px         
-    27      0.202580  1 Au px               138     -0.202580  2 Au px         
-    42      0.112259  1 Au px               153     -0.112259  2 Au px         
+    40      0.516937  1 Au py               151     -0.516937  2 Au py         
+    34     -0.440658  1 Au py               145      0.440658  2 Au py         
+    37      0.257541  1 Au py               148     -0.257541  2 Au py         
+    28      0.202553  1 Au py               139     -0.202553  2 Au py         
+    43      0.112244  1 Au py               154     -0.112244  2 Au py         
 
  Vector   69  Occ=2.000000D+00  E=-3.740503D-01  Symmetry=a1g
-              MO Center=  1.8D-12,  1.3D-11,  4.2D-13, r^2= 2.1D+00
+              MO Center= -1.1D-14,  5.0D-15,  4.9D-13, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     78      0.316673  1 Au d  0             189      0.316673  2 Au d  0       
@@ -1350,28 +1391,28 @@ task dft
     14     -0.149772  1 Au s                125     -0.149772  2 Au s          
     63     -0.148629  1 Au d  0             174     -0.148629  2 Au d  0       
 
- Vector   70  Occ=2.000000D+00  E=-3.377243D-01  Symmetry=eu
-              MO Center=  8.6D-15, -2.1D-14,  1.4D-12, r^2= 2.3D+00
+ Vector   70  Occ=2.000000D+00  E=-3.377124D-01  Symmetry=eu
+              MO Center=  1.8D-14, -6.9D-15,  1.4D-12, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    79      0.334687  1 Au d  1             190     -0.334687  2 Au d  1       
-    74      0.297733  1 Au d  1             185     -0.297733  2 Au d  1       
-    84      0.176357  1 Au d  1             195     -0.176357  2 Au d  1       
-    64     -0.159381  1 Au d  1             175      0.159381  2 Au d  1       
-    69     -0.065777  1 Au d  1             180      0.065777  2 Au d  1       
+    77      0.332916  1 Au d -1             188     -0.332916  2 Au d -1       
+    72      0.296158  1 Au d -1             183     -0.296158  2 Au d -1       
+    82      0.175424  1 Au d -1             193     -0.175424  2 Au d -1       
+    62     -0.158538  1 Au d -1             173      0.158538  2 Au d -1       
+    67     -0.065429  1 Au d -1             178      0.065429  2 Au d -1       
 
- Vector   71  Occ=2.000000D+00  E=-3.377116D-01  Symmetry=eu
-              MO Center= -2.0D-12, -1.3D-11,  1.1D-12, r^2= 2.3D+00
+ Vector   71  Occ=2.000000D+00  E=-3.377234D-01  Symmetry=eu
+              MO Center=  3.7D-14, -6.3D-15,  1.4D-12, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    77      0.334687  1 Au d -1             188     -0.334687  2 Au d -1       
-    72      0.297733  1 Au d -1             183     -0.297733  2 Au d -1       
-    82      0.176357  1 Au d -1             193     -0.176357  2 Au d -1       
-    62     -0.159381  1 Au d -1             173      0.159381  2 Au d -1       
-    67     -0.065777  1 Au d -1             178      0.065777  2 Au d -1       
+    79      0.332916  1 Au d  1             190     -0.332916  2 Au d  1       
+    74      0.296158  1 Au d  1             185     -0.296158  2 Au d  1       
+    84      0.175424  1 Au d  1             195     -0.175424  2 Au d  1       
+    64     -0.158538  1 Au d  1             175      0.158538  2 Au d  1       
+    69     -0.065429  1 Au d  1             180      0.065429  2 Au d  1       
 
- Vector   72  Occ=2.000000D+00  E=-3.010038D-01  Symmetry=b2g
-              MO Center=  1.6D-13,  1.1D-14, -1.6D-16, r^2= 2.4D+00
+ Vector   72  Occ=2.000000D+00  E=-3.010037D-01  Symmetry=b2g
+              MO Center= -9.1D-15, -2.2D-14,  1.2D-16, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     76      0.345472  1 Au d -2             187      0.345472  2 Au d -2       
@@ -1380,8 +1421,8 @@ task dft
     61     -0.165484  1 Au d -2             172     -0.165484  2 Au d -2       
     66     -0.068199  1 Au d -2             177     -0.068199  2 Au d -2       
 
- Vector   73  Occ=2.000000D+00  E=-3.010038D-01  Symmetry=b1g
-              MO Center=  1.2D-13, -8.6D-13,  2.5D-16, r^2= 2.4D+00
+ Vector   73  Occ=2.000000D+00  E=-3.010037D-01  Symmetry=b1g
+              MO Center= -2.2D-15, -1.6D-14, -2.1D-16, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     80      0.345472  1 Au d  2             191      0.345472  2 Au d  2       
@@ -1390,8 +1431,8 @@ task dft
     65     -0.165484  1 Au d  2             176     -0.165484  2 Au d  2       
     70     -0.068199  1 Au d  2             181     -0.068199  2 Au d  2       
 
- Vector   74  Occ=2.000000D+00  E=-2.882164D-01  Symmetry=b1u
-              MO Center=  8.7D-15,  1.2D-16,  6.5D-16, r^2= 2.5D+00
+ Vector   74  Occ=2.000000D+00  E=-2.882163D-01  Symmetry=b1u
+              MO Center= -7.3D-16, -1.4D-17, -3.2D-16, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     76      0.354413  1 Au d -2             187     -0.354413  2 Au d -2       
@@ -1400,8 +1441,8 @@ task dft
     61     -0.169417  1 Au d -2             172      0.169417  2 Au d -2       
     66     -0.069727  1 Au d -2             177      0.069727  2 Au d -2       
 
- Vector   75  Occ=2.000000D+00  E=-2.882164D-01  Symmetry=b2u
-              MO Center=  6.4D-16, -2.9D-14, -2.8D-16, r^2= 2.5D+00
+ Vector   75  Occ=2.000000D+00  E=-2.882163D-01  Symmetry=b2u
+              MO Center= -2.6D-17,  9.1D-16,  2.4D-16, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     80      0.354413  1 Au d  2             191     -0.354413  2 Au d  2       
@@ -1410,138 +1451,128 @@ task dft
     65     -0.169417  1 Au d  2             176      0.169417  2 Au d  2       
     70     -0.069727  1 Au d  2             181      0.069727  2 Au d  2       
 
- Vector   76  Occ=2.000000D+00  E=-2.760490D-01  Symmetry=eg
-              MO Center= -7.3D-16,  1.3D-14, -1.2D-12, r^2= 2.7D+00
+ Vector   76  Occ=2.000000D+00  E=-2.760285D-01  Symmetry=eg
+              MO Center= -1.1D-11, -3.4D-13, -1.6D-12, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    77      0.344074  1 Au d -1             188      0.344074  2 Au d -1       
-    72      0.309508  1 Au d -1             183      0.309508  2 Au d -1       
-    82      0.176745  1 Au d -1             193      0.176745  2 Au d -1       
-    62     -0.163963  1 Au d -1             173     -0.163963  2 Au d -1       
-    79      0.111675  1 Au d  1             190      0.111675  2 Au d  1       
+    79      0.349037  1 Au d  1             190      0.349037  2 Au d  1       
+    74      0.313972  1 Au d  1             185      0.313972  2 Au d  1       
+    84      0.179294  1 Au d  1             195      0.179294  2 Au d  1       
+    64     -0.166328  1 Au d  1             175     -0.166328  2 Au d  1       
+    77     -0.095034  1 Au d -1             188     -0.095034  2 Au d -1       
 
- Vector   77  Occ=2.000000D+00  E=-2.760292D-01  Symmetry=eg
-              MO Center= -4.1D-15, -2.5D-15, -1.4D-12, r^2= 2.7D+00
+ Vector   77  Occ=2.000000D+00  E=-2.760496D-01  Symmetry=eg
+              MO Center=  1.5D-15,  6.4D-16, -1.3D-12, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    79      0.344074  1 Au d  1             190      0.344074  2 Au d  1       
-    74      0.309508  1 Au d  1             185      0.309508  2 Au d  1       
-    84      0.176745  1 Au d  1             195      0.176745  2 Au d  1       
-    64     -0.163963  1 Au d  1             175     -0.163963  2 Au d  1       
-    77     -0.111675  1 Au d -1             188     -0.111675  2 Au d -1       
+    77      0.349037  1 Au d -1             188      0.349037  2 Au d -1       
+    72      0.313972  1 Au d -1             183      0.313972  2 Au d -1       
+    82      0.179294  1 Au d -1             193      0.179294  2 Au d -1       
+    62     -0.166328  1 Au d -1             173     -0.166328  2 Au d -1       
+    79      0.095034  1 Au d  1             190      0.095034  2 Au d  1       
 
  Vector   78  Occ=2.000000D+00  E=-2.711493D-01  Symmetry=a2u
-              MO Center=  7.1D-15,  1.3D-15,  1.7D-12, r^2= 2.7D+00
+              MO Center= -4.6D-15,  1.4D-15,  1.6D-12, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     78      0.343848  1 Au d  0             189     -0.343848  2 Au d  0       
     73      0.311463  1 Au d  0             184     -0.311463  2 Au d  0       
     83      0.183177  1 Au d  0             194     -0.183177  2 Au d  0       
     63     -0.164501  1 Au d  0             174      0.164501  2 Au d  0       
-    16     -0.123234  1 Au s                127      0.123234  2 Au s          
+    16     -0.123227  1 Au s                127      0.123227  2 Au s          
 
  Vector   79  Occ=2.000000D+00  E=-2.615589D-01  Symmetry=a1g
-              MO Center=  1.8D-14,  3.7D-13, -2.2D-12, r^2= 3.6D+00
+              MO Center=  4.6D-16, -1.5D-14, -2.0D-12, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      0.360160  1 Au s                128      0.360160  2 Au s          
-    16      0.294203  1 Au s                127      0.294203  2 Au s          
-    14     -0.292319  1 Au s                125     -0.292319  2 Au s          
-    13     -0.277436  1 Au s                124     -0.277436  2 Au s          
-    11      0.188030  1 Au s                122      0.188030  2 Au s          
+    16      0.294202  1 Au s                127      0.294202  2 Au s          
+    14     -0.292320  1 Au s                125     -0.292320  2 Au s          
+    13     -0.277435  1 Au s                124     -0.277435  2 Au s          
+    11      0.188031  1 Au s                122      0.188031  2 Au s          
 
  Vector   80  Occ=0.000000D+00  E=-1.363575D-01  Symmetry=a2u
-              MO Center= -1.3D-15, -5.3D-16,  1.3D-15, r^2= 6.6D+00
+              MO Center= -3.1D-15,  1.1D-15, -5.9D-14, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.518980  1 Au pz               161      0.518980  2 Au pz         
-    16     -0.455976  1 Au s                127      0.455976  2 Au s          
+    50      0.518976  1 Au pz               161      0.518976  2 Au pz         
+    16     -0.455972  1 Au s                127      0.455972  2 Au s          
     13      0.268926  1 Au s                124     -0.268926  2 Au s          
-    14      0.245645  1 Au s                125     -0.245645  2 Au s          
+    14      0.245646  1 Au s                125     -0.245646  2 Au s          
     12     -0.174403  1 Au s                123      0.174403  2 Au s          
 
- Vector   81  Occ=0.000000D+00  E=-2.370401D-02  Symmetry=eu
-              MO Center= -1.0D-13, -4.7D-14,  1.7D-15, r^2= 6.6D+00
+ Vector   81  Occ=0.000000D+00  E=-2.370397D-02  Symmetry=eu
+              MO Center= -6.1D-15,  1.3D-14, -1.5D-14, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.506234  1 Au px               159      0.506234  2 Au px         
-    49      0.234988  1 Au py               160      0.234988  2 Au py         
-    39     -0.151324  1 Au px               150     -0.151324  2 Au px         
-    33      0.084285  1 Au px               144      0.084285  2 Au px         
-    40     -0.070243  1 Au py               151     -0.070243  2 Au py         
+    49      0.504201  1 Au py               160      0.504201  2 Au py         
+    48     -0.239319  1 Au px               159     -0.239319  2 Au px         
+    40     -0.150716  1 Au py               151     -0.150716  2 Au py         
+    34      0.083946  1 Au py               145      0.083946  2 Au py         
+    39      0.071538  1 Au px               150      0.071538  2 Au px         
 
- Vector   82  Occ=0.000000D+00  E=-2.370401D-02  Symmetry=eu
-              MO Center= -1.2D-15,  2.5D-15, -8.6D-15, r^2= 6.6D+00
+ Vector   82  Occ=0.000000D+00  E=-2.370397D-02  Symmetry=eu
+              MO Center=  2.2D-15,  1.1D-15, -1.8D-14, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.506234  1 Au py               160      0.506234  2 Au py         
-    48     -0.234988  1 Au px               159     -0.234988  2 Au px         
-    40     -0.151324  1 Au py               151     -0.151324  2 Au py         
-    34      0.084285  1 Au py               145      0.084285  2 Au py         
-    39      0.070243  1 Au px               150      0.070243  2 Au px         
+    48      0.504201  1 Au px               159      0.504201  2 Au px         
+    49      0.239319  1 Au py               160      0.239319  2 Au py         
+    39     -0.150716  1 Au px               150     -0.150716  2 Au px         
+    33      0.083946  1 Au px               144      0.083946  2 Au px         
+    40     -0.071538  1 Au py               151     -0.071538  2 Au py         
 
- Vector   83  Occ=0.000000D+00  E=-4.481106D-03  Symmetry=a1g
-              MO Center=  4.4D-14,  1.4D-14,  4.3D-15, r^2= 8.5D+00
+ Vector   83  Occ=0.000000D+00  E=-4.481108D-03  Symmetry=a1g
+              MO Center= -2.8D-16,  7.5D-16, -2.2D-15, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     50      0.595502  1 Au pz               161     -0.595502  2 Au pz         
     17     -0.465932  1 Au s                128     -0.465932  2 Au s          
     16      0.295055  1 Au s                127      0.295055  2 Au s          
     41     -0.198161  1 Au pz               152      0.198161  2 Au pz         
-    15     -0.120413  1 Au s                126     -0.120413  2 Au s          
+    15     -0.120412  1 Au s                126     -0.120412  2 Au s          
 
- Vector   84  Occ=0.000000D+00  E= 5.322041D-02  Symmetry=eg
-              MO Center= -6.0D-13, -3.4D-12, -1.7D-11, r^2= 8.6D+00
+ Vector   84  Occ=0.000000D+00  E= 5.322043D-02  Symmetry=eg
+              MO Center=  4.4D-14, -3.3D-14,  4.9D-14, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.741538  1 Au py               160     -0.741538  2 Au py         
-    48     -0.420427  1 Au px               159      0.420427  2 Au px         
-    87     -0.137028  1 Au d -1             198     -0.137028  2 Au d -1       
-    40     -0.132625  1 Au py               151      0.132625  2 Au py         
-    89     -0.077691  1 Au d  1             200     -0.077691  2 Au d  1       
+    49      0.737351  1 Au py               160     -0.737351  2 Au py         
+    48     -0.427727  1 Au px               159      0.427727  2 Au px         
+    87     -0.136255  1 Au d -1             198     -0.136255  2 Au d -1       
+    40     -0.131876  1 Au py               151      0.131876  2 Au py         
+    89     -0.079040  1 Au d  1             200     -0.079040  2 Au d  1       
 
- Vector   85  Occ=0.000000D+00  E= 5.322041D-02  Symmetry=eg
-              MO Center=  7.3D-15,  6.3D-15,  2.4D-13, r^2= 8.6D+00
+ Vector   85  Occ=0.000000D+00  E= 5.322043D-02  Symmetry=eg
+              MO Center= -4.8D-12,  1.5D-12,  4.4D-14, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.741538  1 Au px               159     -0.741538  2 Au px         
-    49      0.420427  1 Au py               160     -0.420427  2 Au py         
-    89      0.137028  1 Au d  1             200      0.137028  2 Au d  1       
-    39     -0.132625  1 Au px               150      0.132625  2 Au px         
-    87     -0.077691  1 Au d -1             198     -0.077691  2 Au d -1       
+    48      0.737351  1 Au px               159     -0.737351  2 Au px         
+    49      0.427727  1 Au py               160     -0.427727  2 Au py         
+    89      0.136255  1 Au d  1             200      0.136255  2 Au d  1       
+    39     -0.131876  1 Au px               150      0.131876  2 Au px         
+    87     -0.079040  1 Au d -1             198     -0.079040  2 Au d -1       
 
- Vector   86  Occ=0.000000D+00  E= 1.106819D-01  Symmetry=a2u
-              MO Center=  3.0D-15, -6.9D-15,  1.2D-12, r^2= 1.4D+01
+ Vector   86  Occ=0.000000D+00  E= 1.106816D-01  Symmetry=a2u
+              MO Center= -4.9D-15, -2.3D-15, -1.2D-14, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      8.210247  1 Au s                128     -8.210247  2 Au s          
-    50      5.419404  1 Au pz               161      5.419404  2 Au pz         
-    16     -1.780333  1 Au s                127      1.780333  2 Au s          
-    88      1.333913  1 Au d  0             199     -1.333913  2 Au d  0       
-    15      0.693010  1 Au s                126     -0.693010  2 Au s          
+    17      8.210170  1 Au s                128     -8.210170  2 Au s          
+    50      5.419368  1 Au pz               161      5.419368  2 Au pz         
+    16     -1.780290  1 Au s                127      1.780290  2 Au s          
+    88      1.333902  1 Au d  0             199     -1.333902  2 Au d  0       
+    15      0.692985  1 Au s                126     -0.692985  2 Au s          
 
- Vector   87  Occ=0.000000D+00  E= 1.410791D-01  Symmetry=a1g
-              MO Center=  2.2D-14, -1.8D-14,  2.0D-12, r^2= 9.0D+00
+ Vector   87  Occ=0.000000D+00  E= 1.410792D-01  Symmetry=a1g
+              MO Center= -2.8D-14, -2.1D-15,  3.6D-12, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.075336  1 Au s                127      1.075336  2 Au s          
-    17     -0.973058  1 Au s                128     -0.973058  2 Au s          
-    88      0.805735  1 Au d  0             199      0.805735  2 Au d  0       
-    15     -0.453263  1 Au s                126     -0.453263  2 Au s          
-    50      0.357497  1 Au pz               161     -0.357497  2 Au pz         
+    16      1.075332  1 Au s                127      1.075332  2 Au s          
+    17     -0.973056  1 Au s                128     -0.973056  2 Au s          
+    88      0.805736  1 Au d  0             199      0.805736  2 Au d  0       
+    15     -0.453260  1 Au s                126     -0.453260  2 Au s          
+    50      0.357498  1 Au pz               161     -0.357498  2 Au pz         
 
- Vector   88  Occ=0.000000D+00  E= 1.535419D-01  Symmetry=b1g
-              MO Center= -2.8D-15,  1.8D-15,  5.2D-15, r^2= 8.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    90      0.683793  1 Au d  2             201      0.683793  2 Au d  2       
-    85     -0.206460  1 Au d  2             196     -0.206460  2 Au d  2       
-    75     -0.115227  1 Au d  2             186     -0.115227  2 Au d  2       
-    80     -0.067371  1 Au d  2             191     -0.067371  2 Au d  2       
-    65      0.051004  1 Au d  2             176      0.051004  2 Au d  2       
-
- Vector   89  Occ=0.000000D+00  E= 1.535419D-01  Symmetry=b2g
-              MO Center= -1.4D-15, -7.5D-16,  5.4D-15, r^2= 8.3D+00
+ Vector   88  Occ=0.000000D+00  E= 1.535419D-01  Symmetry=b2g
+              MO Center=  8.2D-15,  5.9D-15,  9.8D-17, r^2= 8.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     86      0.683793  1 Au d -2             197      0.683793  2 Au d -2       
@@ -1550,48 +1581,48 @@ task dft
     76     -0.067371  1 Au d -2             187     -0.067371  2 Au d -2       
     61      0.051004  1 Au d -2             172      0.051004  2 Au d -2       
 
- Vector   90  Occ=0.000000D+00  E= 1.765503D-01  Symmetry=a2u
-              MO Center= -6.7D-14, -3.9D-14, -1.1D-12, r^2= 1.1D+01
+ Vector   89  Occ=0.000000D+00  E= 1.535419D-01  Symmetry=b1g
+              MO Center= -1.5D-15,  1.5D-15, -4.3D-16, r^2= 8.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      5.700005  1 Au s                128     -5.700005  2 Au s          
-    50      3.148898  1 Au pz               161      3.148898  2 Au pz         
-    88      1.835473  1 Au d  0             199     -1.835473  2 Au d  0       
-    16     -1.118458  1 Au s                127      1.118458  2 Au s          
-    15      0.294366  1 Au s                126     -0.294366  2 Au s          
+    90      0.683793  1 Au d  2             201      0.683793  2 Au d  2       
+    85     -0.206460  1 Au d  2             196     -0.206460  2 Au d  2       
+    75     -0.115227  1 Au d  2             186     -0.115227  2 Au d  2       
+    80     -0.067371  1 Au d  2             191     -0.067371  2 Au d  2       
+    65      0.051004  1 Au d  2             176      0.051004  2 Au d  2       
+
+ Vector   90  Occ=0.000000D+00  E= 1.765504D-01  Symmetry=a2u
+              MO Center= -9.6D-15,  3.3D-15, -3.8D-12, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      5.699924  1 Au s                128     -5.699924  2 Au s          
+    50      3.148860  1 Au pz               161      3.148860  2 Au pz         
+    88      1.835462  1 Au d  0             199     -1.835462  2 Au d  0       
+    16     -1.118415  1 Au s                127      1.118415  2 Au s          
+    15      0.294344  1 Au s                126     -0.294344  2 Au s          
 
  Vector   91  Occ=0.000000D+00  E= 1.949667D-01  Symmetry=eu
-              MO Center= -1.0D-14, -9.6D-15,  1.9D-11, r^2= 1.0D+01
+              MO Center= -1.4D-15,  1.4D-15,  1.5D-12, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89     -0.582247  1 Au d  1             200      0.582247  2 Au d  1       
-    87      0.559075  1 Au d -1             198     -0.559075  2 Au d -1       
-    48     -0.240757  1 Au px               159     -0.240757  2 Au px         
-    49     -0.231175  1 Au py               160     -0.231175  2 Au py         
-    84      0.175523  1 Au d  1             195     -0.175523  2 Au d  1       
+    87      0.580996  1 Au d -1             198     -0.580996  2 Au d -1       
+    89      0.560375  1 Au d  1             200     -0.560375  2 Au d  1       
+    49     -0.240239  1 Au py               160     -0.240239  2 Au py         
+    48      0.231713  1 Au px               159      0.231713  2 Au px         
+    82     -0.175146  1 Au d -1             193      0.175146  2 Au d -1       
 
  Vector   92  Occ=0.000000D+00  E= 1.949667D-01  Symmetry=eu
-              MO Center=  1.2D-14, -1.3D-14,  1.3D-12, r^2= 1.0D+01
+              MO Center= -1.0D-14, -1.0D-14,  1.7D-12, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    87      0.582247  1 Au d -1             198     -0.582247  2 Au d -1       
-    89      0.559075  1 Au d  1             200     -0.559075  2 Au d  1       
-    49     -0.240757  1 Au py               160     -0.240757  2 Au py         
-    48      0.231175  1 Au px               159      0.231175  2 Au px         
-    82     -0.175523  1 Au d -1             193      0.175523  2 Au d -1       
+    89     -0.580996  1 Au d  1             200      0.580996  2 Au d  1       
+    87      0.560375  1 Au d -1             198     -0.560375  2 Au d -1       
+    48     -0.240239  1 Au px               159     -0.240239  2 Au px         
+    49     -0.231713  1 Au py               160     -0.231713  2 Au py         
+    84      0.175146  1 Au d  1             195     -0.175146  2 Au d  1       
 
- Vector   93  Occ=0.000000D+00  E= 2.102413D-01  Symmetry=b2u
-              MO Center= -2.0D-14, -2.7D-14, -4.9D-15, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    90      1.081899  1 Au d  2             201     -1.081899  2 Au d  2       
-    85     -0.232301  1 Au d  2             196      0.232301  2 Au d  2       
-    75     -0.101643  1 Au d  2             186      0.101643  2 Au d  2       
-    80     -0.044204  1 Au d  2             191      0.044204  2 Au d  2       
-    65      0.042934  1 Au d  2             176     -0.042934  2 Au d  2       
-
- Vector   94  Occ=0.000000D+00  E= 2.102413D-01  Symmetry=b1u
-              MO Center= -1.5D-13,  7.3D-14, -5.3D-15, r^2= 1.0D+01
+ Vector   93  Occ=0.000000D+00  E= 2.102413D-01  Symmetry=b1u
+              MO Center=  5.4D-13,  1.0D-12, -6.5D-16, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     86      1.081899  1 Au d -2             197     -1.081899  2 Au d -2       
@@ -1600,128 +1631,138 @@ task dft
     76     -0.044204  1 Au d -2             187      0.044204  2 Au d -2       
     61      0.042934  1 Au d -2             172     -0.042934  2 Au d -2       
 
- Vector   95  Occ=0.000000D+00  E= 2.620887D-01  Symmetry=a1g
-              MO Center= -2.9D-14,  4.3D-14, -5.0D-13, r^2= 1.0D+01
+ Vector   94  Occ=0.000000D+00  E= 2.102413D-01  Symmetry=b2u
+              MO Center=  4.3D-12, -2.5D-12,  1.2D-15, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.323994  1 Au s                127      2.323994  2 Au s          
-    17     -1.296214  1 Au s                128     -1.296214  2 Au s          
-    15     -0.952124  1 Au s                126     -0.952124  2 Au s          
-    47     -0.821177  1 Au pz               158      0.821177  2 Au pz         
-    88     -0.589148  1 Au d  0             199     -0.589148  2 Au d  0       
+    90      1.081899  1 Au d  2             201     -1.081899  2 Au d  2       
+    85     -0.232301  1 Au d  2             196      0.232301  2 Au d  2       
+    75     -0.101643  1 Au d  2             186      0.101643  2 Au d  2       
+    80     -0.044204  1 Au d  2             191      0.044204  2 Au d  2       
+    65      0.042934  1 Au d  2             176     -0.042934  2 Au d  2       
 
- Vector   96  Occ=0.000000D+00  E= 2.660221D-01  Symmetry=eg
-              MO Center=  5.1D-14,  6.3D-14, -1.4D-12, r^2= 1.1D+01
+ Vector   95  Occ=0.000000D+00  E= 2.620888D-01  Symmetry=a1g
+              MO Center=  6.9D-15,  4.8D-15,  2.3D-15, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    87      1.619296  1 Au d -1             198      1.619296  2 Au d -1       
-    49      1.554277  1 Au py               160     -1.554277  2 Au py         
-    89     -1.295180  1 Au d  1             200     -1.295180  2 Au d  1       
-    48      1.243175  1 Au px               159     -1.243175  2 Au px         
-    82     -0.195914  1 Au d -1             193     -0.195914  2 Au d -1       
+    16      2.323986  1 Au s                127      2.323986  2 Au s          
+    17     -1.296211  1 Au s                128     -1.296211  2 Au s          
+    15     -0.952119  1 Au s                126     -0.952119  2 Au s          
+    47     -0.821180  1 Au pz               158      0.821180  2 Au pz         
+    88     -0.589146  1 Au d  0             199     -0.589146  2 Au d  0       
 
- Vector   97  Occ=0.000000D+00  E= 2.660221D-01  Symmetry=eg
-              MO Center=  2.1D-14,  3.1D-14, -1.7D-12, r^2= 1.1D+01
+ Vector   96  Occ=0.000000D+00  E= 2.660220D-01  Symmetry=eg
+              MO Center= -3.8D-15, -2.9D-16, -1.3D-12, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89     -1.619296  1 Au d  1             200     -1.619296  2 Au d  1       
-    48      1.554277  1 Au px               159     -1.554277  2 Au px         
-    87     -1.295180  1 Au d -1             198     -1.295180  2 Au d -1       
-    49     -1.243175  1 Au py               160      1.243175  2 Au py         
-    84      0.195914  1 Au d  1             195      0.195914  2 Au d  1       
+    87      1.615625  1 Au d -1             198      1.615625  2 Au d -1       
+    49      1.550754  1 Au py               160     -1.550754  2 Au py         
+    89     -1.299757  1 Au d  1             200     -1.299757  2 Au d  1       
+    48      1.247569  1 Au px               159     -1.247569  2 Au px         
+    82     -0.195470  1 Au d -1             193     -0.195470  2 Au d -1       
+
+ Vector   97  Occ=0.000000D+00  E= 2.660220D-01  Symmetry=eg
+              MO Center=  2.3D-13,  3.3D-13, -2.0D-12, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89     -1.615625  1 Au d  1             200     -1.615625  2 Au d  1       
+    48      1.550754  1 Au px               159     -1.550754  2 Au px         
+    87     -1.299757  1 Au d -1             198     -1.299757  2 Au d -1       
+    49     -1.247569  1 Au py               160      1.247569  2 Au py         
+    84      0.195470  1 Au d  1             195      0.195470  2 Au d  1       
 
  Vector   98  Occ=0.000000D+00  E= 2.965506D-01  Symmetry=eu
-              MO Center= -1.9D-14,  4.7D-14,  1.7D-13, r^2= 6.8D+00
+              MO Center=  1.1D-15,  1.4D-14,  4.6D-13, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      1.392413  1 Au py               157      1.392413  2 Au py         
-    49     -0.837491  1 Au py               160     -0.837491  2 Au py         
-    45     -0.479773  1 Au px               156     -0.479773  2 Au px         
-    43     -0.365973  1 Au py               154     -0.365973  2 Au py         
-    48      0.288568  1 Au px               159      0.288568  2 Au px         
+    45      1.388049  1 Au px               156      1.388049  2 Au px         
+    48     -0.834866  1 Au px               159     -0.834866  2 Au px         
+    46      0.492256  1 Au py               157      0.492256  2 Au py         
+    42     -0.364826  1 Au px               153     -0.364826  2 Au px         
+    49     -0.296076  1 Au py               160     -0.296076  2 Au py         
 
  Vector   99  Occ=0.000000D+00  E= 2.965506D-01  Symmetry=eu
-              MO Center=  1.4D-14,  8.5D-15, -7.2D-12, r^2= 6.8D+00
+              MO Center= -6.2D-15, -3.3D-14,  3.8D-13, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.392413  1 Au px               156      1.392413  2 Au px         
-    48     -0.837491  1 Au px               159     -0.837491  2 Au px         
-    46      0.479773  1 Au py               157      0.479773  2 Au py         
-    42     -0.365973  1 Au px               153     -0.365973  2 Au px         
-    49     -0.288568  1 Au py               160     -0.288568  2 Au py         
+    46      1.388049  1 Au py               157      1.388049  2 Au py         
+    49     -0.834866  1 Au py               160     -0.834866  2 Au py         
+    45     -0.492256  1 Au px               156     -0.492256  2 Au px         
+    43     -0.364826  1 Au py               154     -0.364826  2 Au py         
+    48      0.296076  1 Au px               159      0.296076  2 Au px         
 
- Vector  100  Occ=0.000000D+00  E= 3.520489D-01  Symmetry=a1g
-              MO Center=  4.8D-15, -3.0D-14,  1.4D-13, r^2= 7.2D+00
+ Vector  100  Occ=0.000000D+00  E= 3.520486D-01  Symmetry=a1g
+              MO Center=  1.6D-14,  5.2D-14, -2.6D-14, r^2= 7.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.878367  1 Au s                127      2.878367  2 Au s          
-    50     -1.826238  1 Au pz               161      1.826238  2 Au pz         
+    16      2.878370  1 Au s                127      2.878370  2 Au s          
+    50     -1.826237  1 Au pz               161      1.826237  2 Au pz         
     47      1.528801  1 Au pz               158     -1.528801  2 Au pz         
-    17     -1.182414  1 Au s                 88     -1.177186  1 Au d  0       
-   128     -1.182414  2 Au s                199     -1.177186  2 Au d  0       
+    17     -1.182416  1 Au s                 88     -1.177187  1 Au d  0       
+   128     -1.182416  2 Au s                199     -1.177187  2 Au d  0       
 
  Vector  101  Occ=0.000000D+00  E= 3.728958D-01  Symmetry=eg
-              MO Center= -7.6D-16,  8.5D-16,  7.1D-12, r^2= 8.0D+00
+              MO Center= -1.4D-14,  9.1D-15, -2.2D-13, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      1.773931  1 Au px               159     -1.773931  2 Au px         
-    49     -1.749996  1 Au py               160      1.749996  2 Au py         
-    45     -1.231644  1 Au px               156      1.231644  2 Au px         
-    46      1.215026  1 Au py               157     -1.215026  2 Au py         
-    89     -0.712307  1 Au d  1             200     -0.712307  2 Au d  1       
+    48      1.777747  1 Au px               159     -1.777747  2 Au px         
+    49     -1.746118  1 Au py               160      1.746118  2 Au py         
+    45     -1.234295  1 Au px               156      1.234295  2 Au px         
+    46      1.212334  1 Au py               157     -1.212334  2 Au py         
+    89     -0.713839  1 Au d  1             200     -0.713839  2 Au d  1       
 
  Vector  102  Occ=0.000000D+00  E= 3.728958D-01  Symmetry=eg
-              MO Center=  1.8D-15,  1.8D-16, -9.3D-14, r^2= 8.0D+00
+              MO Center= -4.5D-14,  2.6D-14, -7.2D-14, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      1.773931  1 Au py               160     -1.773931  2 Au py         
-    48      1.749996  1 Au px               159     -1.749996  2 Au px         
-    46     -1.231644  1 Au py               157      1.231644  2 Au py         
-    45     -1.215026  1 Au px               156      1.215026  2 Au px         
-    87      0.712307  1 Au d -1             198      0.712307  2 Au d -1       
+    49      1.777747  1 Au py               160     -1.777747  2 Au py         
+    48      1.746118  1 Au px               159     -1.746118  2 Au px         
+    46     -1.234295  1 Au py               157      1.234295  2 Au py         
+    45     -1.212334  1 Au px               156      1.212334  2 Au px         
+    87      0.713839  1 Au d -1             198      0.713839  2 Au d -1       
 
- Vector  103  Occ=0.000000D+00  E= 4.545811D-01  Symmetry=a2u
-              MO Center= -1.3D-15, -6.7D-16, -1.1D-12, r^2= 9.1D+00
+ Vector  103  Occ=0.000000D+00  E= 4.545834D-01  Symmetry=a2u
+              MO Center= -1.9D-15, -1.3D-15,  2.1D-13, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     15.438627  1 Au s                128    -15.438627  2 Au s          
-    50      7.742642  1 Au pz               161      7.742642  2 Au pz         
-    16     -6.934420  1 Au s                127      6.934420  2 Au s          
-    15      2.043112  1 Au s                126     -2.043112  2 Au s          
-    88      2.014491  1 Au d  0             199     -2.014491  2 Au d  0       
+    17     15.438072  1 Au s                128    -15.438072  2 Au s          
+    50      7.742400  1 Au pz               161      7.742400  2 Au pz         
+    16     -6.934218  1 Au s                127      6.934218  2 Au s          
+    15      2.043032  1 Au s                126     -2.043032  2 Au s          
+    88      2.014397  1 Au d  0             199     -2.014397  2 Au d  0       
 
- Vector  104  Occ=0.000000D+00  E= 5.195702D-01  Symmetry=a2u
-              MO Center=  3.0D-15, -2.1D-15, -4.7D-13, r^2= 7.4D+00
+ Vector  104  Occ=0.000000D+00  E= 5.195720D-01  Symmetry=a2u
+              MO Center=  1.1D-15,  4.6D-15, -1.7D-13, r^2= 7.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     12.709525  1 Au s                128    -12.709525  2 Au s          
-    50      5.722815  1 Au pz               161      5.722815  2 Au pz         
-    16     -3.994504  1 Au s                127      3.994504  2 Au s          
-    88      2.292971  1 Au d  0             199     -2.292971  2 Au d  0       
-    47      2.052730  1 Au pz               158      2.052730  2 Au pz         
+    17     12.710082  1 Au s                128    -12.710082  2 Au s          
+    50      5.723101  1 Au pz               161      5.723101  2 Au pz         
+    16     -3.994716  1 Au s                127      3.994716  2 Au s          
+    88      2.293046  1 Au d  0             199     -2.293046  2 Au d  0       
+    47      2.052711  1 Au pz               158      2.052711  2 Au pz         
 
- Vector  105  Occ=0.000000D+00  E= 7.317143D-01  Symmetry=eu
-              MO Center= -1.2D-15, -4.9D-16,  4.0D-14, r^2= 4.5D+00
+ Vector  105  Occ=0.000000D+00  E= 7.317144D-01  Symmetry=eu
+              MO Center= -1.1D-14,  6.1D-15,  6.7D-13, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    82      0.966659  1 Au d -1             193     -0.966659  2 Au d -1       
-    87     -0.508313  1 Au d -1             198      0.508313  2 Au d -1       
-    77     -0.480016  1 Au d -1             188      0.480016  2 Au d -1       
-    46     -0.240491  1 Au py               157     -0.240491  2 Au py         
-    72     -0.194229  1 Au d -1             183      0.194229  2 Au d -1       
+    82      0.966157  1 Au d -1             193     -0.966157  2 Au d -1       
+    87     -0.508049  1 Au d -1             198      0.508049  2 Au d -1       
+    77     -0.479767  1 Au d -1             188      0.479767  2 Au d -1       
+    46     -0.240366  1 Au py               157     -0.240366  2 Au py         
+    72     -0.194129  1 Au d -1             183      0.194129  2 Au d -1       
 
- Vector  106  Occ=0.000000D+00  E= 7.317143D-01  Symmetry=eu
-              MO Center=  7.3D-15, -1.7D-15,  2.6D-13, r^2= 4.5D+00
+ Vector  106  Occ=0.000000D+00  E= 7.317144D-01  Symmetry=eu
+              MO Center=  2.8D-13,  2.8D-14,  2.4D-13, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    84      0.966659  1 Au d  1             195     -0.966659  2 Au d  1       
-    89     -0.508313  1 Au d  1             200      0.508313  2 Au d  1       
-    79     -0.480016  1 Au d  1             190      0.480016  2 Au d  1       
-    45      0.240491  1 Au px               156      0.240491  2 Au px         
-    74     -0.194229  1 Au d  1             185      0.194229  2 Au d  1       
+    84      0.966157  1 Au d  1             195     -0.966157  2 Au d  1       
+    89     -0.508049  1 Au d  1             200      0.508049  2 Au d  1       
+    79     -0.479767  1 Au d  1             190      0.479767  2 Au d  1       
+    45      0.240366  1 Au px               156      0.240366  2 Au px         
+    74     -0.194129  1 Au d  1             185      0.194129  2 Au d  1       
 
- Vector  107  Occ=0.000000D+00  E= 7.422948D-01  Symmetry=b1g
-              MO Center= -3.3D-15, -1.1D-16,  6.3D-15, r^2= 4.6D+00
+ Vector  107  Occ=0.000000D+00  E= 7.422949D-01  Symmetry=b1g
+              MO Center=  4.5D-14, -1.5D-14, -4.7D-16, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     85      1.092964  1 Au d  2             196      1.092964  2 Au d  2       
@@ -1730,8 +1771,8 @@ task dft
     75     -0.163631  1 Au d  2             186     -0.163631  2 Au d  2       
    110      0.148614  1 Au f  2             221     -0.148614  2 Au f  2       
 
- Vector  108  Occ=0.000000D+00  E= 7.422948D-01  Symmetry=b2g
-              MO Center= -2.6D-15, -1.8D-14,  5.2D-15, r^2= 4.6D+00
+ Vector  108  Occ=0.000000D+00  E= 7.422949D-01  Symmetry=b2g
+              MO Center=  1.9D-14, -8.3D-15,  3.8D-16, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     81      1.092964  1 Au d -2             192      1.092964  2 Au d -2       
@@ -1741,67 +1782,67 @@ task dft
    106      0.148614  1 Au f -2             217     -0.148614  2 Au f -2       
 
  Vector  109  Occ=0.000000D+00  E= 8.148268D-01  Symmetry=a1g
-              MO Center= -2.5D-16, -8.5D-15,  1.3D-12, r^2= 5.4D+00
+              MO Center= -2.9D-14, -1.7D-14,  1.1D-12, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     83      1.062874  1 Au d  0             194      1.062874  2 Au d  0       
-    15      0.761661  1 Au s                126      0.761661  2 Au s          
+    15      0.761658  1 Au s                126      0.761658  2 Au s          
     88     -0.588232  1 Au d  0             199     -0.588232  2 Au d  0       
     78     -0.537971  1 Au d  0             189     -0.537971  2 Au d  0       
-    16     -0.468320  1 Au s                127     -0.468320  2 Au s          
+    16     -0.468318  1 Au s                127     -0.468318  2 Au s          
 
  Vector  110  Occ=0.000000D+00  E= 8.180977D-01  Symmetry=b1u
-              MO Center=  3.3D-16,  8.8D-16, -5.0D-15, r^2= 5.6D+00
+              MO Center=  7.2D-15, -2.0D-15, -6.6D-16, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     81      1.224831  1 Au d -2             192     -1.224831  2 Au d -2       
-    86     -0.732909  1 Au d -2             197      0.732909  2 Au d -2       
+    86     -0.732908  1 Au d -2             197      0.732908  2 Au d -2       
     76     -0.530372  1 Au d -2             187      0.530372  2 Au d -2       
     71     -0.169269  1 Au d -2             182      0.169269  2 Au d -2       
     61      0.115100  1 Au d -2             172     -0.115100  2 Au d -2       
 
  Vector  111  Occ=0.000000D+00  E= 8.180977D-01  Symmetry=b2u
-              MO Center= -5.9D-16,  1.2D-16, -6.2D-15, r^2= 5.6D+00
+              MO Center=  4.2D-14, -5.9D-14, -1.7D-16, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     85      1.224831  1 Au d  2             196     -1.224831  2 Au d  2       
-    90     -0.732909  1 Au d  2             201      0.732909  2 Au d  2       
+    90     -0.732908  1 Au d  2             201      0.732908  2 Au d  2       
     80     -0.530372  1 Au d  2             191      0.530372  2 Au d  2       
     75     -0.169269  1 Au d  2             186      0.169269  2 Au d  2       
     65      0.115100  1 Au d  2             176     -0.115100  2 Au d  2       
 
- Vector  112  Occ=0.000000D+00  E= 8.761153D-01  Symmetry=a2u
-              MO Center= -2.7D-15,  1.6D-15, -1.5D-12, r^2= 5.4D+00
+ Vector  112  Occ=0.000000D+00  E= 8.761145D-01  Symmetry=a2u
+              MO Center=  2.9D-16, -4.4D-17, -1.1D-12, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      2.115637  1 Au pz               158      2.115637  2 Au pz         
-    83      1.926975  1 Au d  0             194     -1.926975  2 Au d  0       
-    16      1.201135  1 Au s                127     -1.201135  2 Au s          
-    17      0.818206  1 Au s                128     -0.818206  2 Au s          
-    15     -0.635446  1 Au s                126      0.635446  2 Au s          
+    47      2.115659  1 Au pz               158      2.115659  2 Au pz         
+    83      1.926987  1 Au d  0             194     -1.926987  2 Au d  0       
+    16      1.201160  1 Au s                127     -1.201160  2 Au s          
+    17      0.818235  1 Au s                128     -0.818235  2 Au s          
+    15     -0.635479  1 Au s                126      0.635479  2 Au s          
 
  Vector  113  Occ=0.000000D+00  E= 8.789554D-01  Symmetry=eg
-              MO Center=  1.0D-14,  1.4D-13,  4.7D-13, r^2= 5.9D+00
+              MO Center=  2.0D-13,  2.4D-12,  4.7D-13, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    82     -1.246498  1 Au d -1             193     -1.246498  2 Au d -1       
-    87      1.221933  1 Au d -1             198      1.221933  2 Au d -1       
-    49      1.200475  1 Au py               160     -1.200475  2 Au py         
-    84     -0.483955  1 Au d  1             195     -0.483955  2 Au d  1       
-    77      0.478358  1 Au d -1             188      0.478358  2 Au d -1       
+    82     -1.241735  1 Au d -1             193     -1.241735  2 Au d -1       
+    87      1.217263  1 Au d -1             198      1.217263  2 Au d -1       
+    49      1.195887  1 Au py               160     -1.195887  2 Au py         
+    84     -0.496049  1 Au d  1             195     -0.496049  2 Au d  1       
+    89      0.486273  1 Au d  1             200      0.486273  2 Au d  1       
 
  Vector  114  Occ=0.000000D+00  E= 8.789554D-01  Symmetry=eg
-              MO Center= -7.3D-15,  3.2D-14, -1.7D-12, r^2= 5.9D+00
+              MO Center=  1.2D-16, -6.1D-16, -1.8D-12, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    84      1.246498  1 Au d  1             195      1.246498  2 Au d  1       
-    89     -1.221933  1 Au d  1             200     -1.221933  2 Au d  1       
-    48      1.200475  1 Au px               159     -1.200475  2 Au px         
-    82     -0.483955  1 Au d -1             193     -0.483955  2 Au d -1       
-    79     -0.478358  1 Au d  1             190     -0.478358  2 Au d  1       
+    84      1.241735  1 Au d  1             195      1.241735  2 Au d  1       
+    89     -1.217263  1 Au d  1             200     -1.217263  2 Au d  1       
+    48      1.195887  1 Au px               159     -1.195887  2 Au px         
+    82     -0.496049  1 Au d -1             193     -0.496049  2 Au d -1       
+    87      0.486273  1 Au d -1             198      0.486273  2 Au d -1       
 
- Vector  115  Occ=0.000000D+00  E= 8.979050D-01  Symmetry=b1g
-              MO Center= -8.0D-15,  4.0D-15,  2.2D-14, r^2= 3.7D+00
+ Vector  115  Occ=0.000000D+00  E= 8.979051D-01  Symmetry=b1g
+              MO Center= -3.2D-13,  5.4D-14,  2.9D-16, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    110      0.637925  1 Au f  2             221     -0.637925  2 Au f  2       
@@ -1810,8 +1851,8 @@ task dft
     90      0.105463  1 Au d  2             201      0.105463  2 Au d  2       
     96     -0.064197  1 Au f  2             207      0.064197  2 Au f  2       
 
- Vector  116  Occ=0.000000D+00  E= 8.979050D-01  Symmetry=b2g
-              MO Center= -1.9D-16,  2.6D-14, -2.4D-14, r^2= 3.7D+00
+ Vector  116  Occ=0.000000D+00  E= 8.979051D-01  Symmetry=b2g
+              MO Center= -6.6D-15, -6.1D-14, -1.1D-16, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    106      0.637925  1 Au f -2             217     -0.637925  2 Au f -2       
@@ -1820,74 +1861,74 @@ task dft
     86      0.105463  1 Au d -2             197      0.105463  2 Au d -2       
     92     -0.064197  1 Au f -2             203      0.064197  2 Au f -2       
 
- Vector  117  Occ=0.000000D+00  E= 9.294499D-01  Symmetry=eu
-              MO Center= -5.1D-16, -5.3D-15,  1.0D-13, r^2= 4.2D+00
+ Vector  117  Occ=0.000000D+00  E= 9.294500D-01  Symmetry=eu
+              MO Center=  4.0D-15, -5.2D-16, -6.2D-13, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   107      0.609589  1 Au f -1             218      0.609589  2 Au f -1       
-    82     -0.495142  1 Au d -1             193      0.495142  2 Au d -1       
-    87      0.316618  1 Au d -1             198     -0.316618  2 Au d -1       
-    46     -0.253024  1 Au py               157     -0.253024  2 Au py         
-    77      0.197060  1 Au d -1             188     -0.197060  2 Au d -1       
+   109      0.609137  1 Au f  1             220      0.609137  2 Au f  1       
+    84     -0.494776  1 Au d  1             195      0.494776  2 Au d  1       
+    89      0.316384  1 Au d  1             200     -0.316384  2 Au d  1       
+    45      0.252837  1 Au px               156      0.252837  2 Au px         
+    79      0.196914  1 Au d  1             190     -0.196914  2 Au d  1       
 
- Vector  118  Occ=0.000000D+00  E= 9.294499D-01  Symmetry=eu
-              MO Center= -2.7D-13,  3.3D-14, -3.9D-13, r^2= 4.2D+00
+ Vector  118  Occ=0.000000D+00  E= 9.294500D-01  Symmetry=eu
+              MO Center= -2.5D-16, -2.0D-15,  6.8D-13, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   109      0.609589  1 Au f  1             220      0.609589  2 Au f  1       
-    84     -0.495142  1 Au d  1             195      0.495142  2 Au d  1       
-    89      0.316618  1 Au d  1             200     -0.316618  2 Au d  1       
-    45      0.253024  1 Au px               156      0.253024  2 Au px         
-    79      0.197060  1 Au d  1             190     -0.197060  2 Au d  1       
+   107      0.609137  1 Au f -1             218      0.609137  2 Au f -1       
+    82     -0.494776  1 Au d -1             193      0.494776  2 Au d -1       
+    87      0.316384  1 Au d -1             198     -0.316384  2 Au d -1       
+    46     -0.252837  1 Au py               157     -0.252837  2 Au py         
+    77      0.196914  1 Au d -1             188     -0.196914  2 Au d -1       
 
- Vector  119  Occ=0.000000D+00  E= 9.660155D-01  Symmetry=eu
-              MO Center=  2.8D-17,  2.3D-17,  1.1D-12, r^2= 3.2D+00
+ Vector  119  Occ=0.000000D+00  E= 9.660156D-01  Symmetry=eu
+              MO Center=  1.9D-17, -1.6D-17,  1.2D-12, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   105      0.676070  1 Au f -3             216      0.676070  2 Au f -3       
-    91     -0.069937  1 Au f -3             202     -0.069937  2 Au f -3       
-    98      0.045831  1 Au f -3             111      0.045799  1 Au f  3       
-   209      0.045831  2 Au f -3             222      0.045799  2 Au f  3       
+   111      0.676066  1 Au f  3             222      0.676066  2 Au f  3       
+    97     -0.069936  1 Au f  3             208     -0.069936  2 Au f  3       
+   104      0.045831  1 Au f  3             105     -0.045844  1 Au f -3       
+   215      0.045831  2 Au f  3             216     -0.045844  2 Au f -3       
 
- Vector  120  Occ=0.000000D+00  E= 9.660155D-01  Symmetry=eu
-              MO Center= -2.3D-16, -1.1D-15,  1.2D-12, r^2= 3.2D+00
+ Vector  120  Occ=0.000000D+00  E= 9.660156D-01  Symmetry=eu
+              MO Center=  1.2D-17,  1.3D-17,  1.0D-12, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   111      0.676070  1 Au f  3             222      0.676070  2 Au f  3       
-    97     -0.069937  1 Au f  3             208     -0.069937  2 Au f  3       
-   104      0.045831  1 Au f  3             105     -0.045799  1 Au f -3       
-   215      0.045831  2 Au f  3             216     -0.045799  2 Au f -3       
+   105      0.676066  1 Au f -3             216      0.676066  2 Au f -3       
+    91     -0.069936  1 Au f -3             202     -0.069936  2 Au f -3       
+    98      0.045831  1 Au f -3             111      0.045844  1 Au f  3       
+   209      0.045831  2 Au f -3             222      0.045844  2 Au f  3       
 
  Vector  121  Occ=0.000000D+00  E= 1.002571D+00  Symmetry=eg
-              MO Center=  2.8D-12,  1.2D-11, -9.6D-13, r^2= 3.2D+00
+              MO Center=  2.9D-13, -6.6D-14, -1.2D-12, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   105      0.681264  1 Au f -3             216     -0.681264  2 Au f -3       
-    91     -0.073059  1 Au f -3             202      0.073059  2 Au f -3       
-    98      0.054670  1 Au f -3             209     -0.054670  2 Au f -3       
-   111      0.046472  1 Au f  3             222     -0.046472  2 Au f  3       
+   111      0.681246  1 Au f  3             222     -0.681246  2 Au f  3       
+    97     -0.073057  1 Au f  3             208      0.073057  2 Au f  3       
+   104      0.054669  1 Au f  3             215     -0.054669  2 Au f  3       
+   105     -0.046728  1 Au f -3             216      0.046728  2 Au f -3       
 
  Vector  122  Occ=0.000000D+00  E= 1.002571D+00  Symmetry=eg
-              MO Center= -1.1D-13,  2.3D-14, -1.2D-12, r^2= 3.2D+00
+              MO Center= -2.0D-16, -1.7D-15, -1.0D-12, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   111      0.681264  1 Au f  3             222     -0.681264  2 Au f  3       
-    97     -0.073059  1 Au f  3             208      0.073059  2 Au f  3       
-   104      0.054670  1 Au f  3             215     -0.054670  2 Au f  3       
-   105     -0.046472  1 Au f -3             216      0.046472  2 Au f -3       
+   105      0.681246  1 Au f -3             216     -0.681246  2 Au f -3       
+    91     -0.073057  1 Au f -3             202      0.073057  2 Au f -3       
+    98      0.054669  1 Au f -3             209     -0.054669  2 Au f -3       
+   111      0.046728  1 Au f  3             222     -0.046728  2 Au f  3       
 
  Vector  123  Occ=0.000000D+00  E= 1.018442D+00  Symmetry=a1g
-              MO Center=  4.2D-14, -2.8D-14,  3.6D-13, r^2= 3.5D+00
+              MO Center= -8.3D-15,  1.1D-14,  2.5D-13, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.406619  1 Au s                127      2.406619  2 Au s          
-    15     -1.585045  1 Au s                126     -1.585045  2 Au s          
-    47      1.093863  1 Au pz               158     -1.093863  2 Au pz         
+    16      2.406612  1 Au s                127      2.406612  2 Au s          
+    15     -1.585037  1 Au s                126     -1.585037  2 Au s          
+    47      1.093864  1 Au pz               158     -1.093864  2 Au pz         
     50     -1.001500  1 Au pz               161      1.001500  2 Au pz         
-    17     -0.891724  1 Au s                128     -0.891724  2 Au s          
+    17     -0.891721  1 Au s                128     -0.891721  2 Au s          
 
  Vector  124  Occ=0.000000D+00  E= 1.103579D+00  Symmetry=b2u
-              MO Center=  2.5D-12, -9.2D-12, -2.2D-14, r^2= 3.0D+00
+              MO Center=  8.7D-12, -5.1D-12, -3.8D-17, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    110      0.704409  1 Au f  2             221      0.704409  2 Au f  2       
@@ -1897,7 +1938,7 @@ task dft
    103      0.076984  1 Au f  2             214      0.076984  2 Au f  2       
 
  Vector  125  Occ=0.000000D+00  E= 1.103579D+00  Symmetry=b1u
-              MO Center= -4.4D-12,  1.6D-13,  2.4D-14, r^2= 3.0D+00
+              MO Center=  1.6D-12,  2.8D-12,  2.8D-18, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    106      0.704409  1 Au f -2             217      0.704409  2 Au f -2       
@@ -1907,197 +1948,197 @@ task dft
     99      0.076984  1 Au f -2             210      0.076984  2 Au f -2       
 
  Vector  126  Occ=0.000000D+00  E= 1.208842D+00  Symmetry=a1g
-              MO Center= -3.4D-14, -3.1D-14, -4.2D-14, r^2= 5.7D+00
+              MO Center=  9.3D-16, -3.4D-16,  3.6D-15, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      5.592633  1 Au s                126      5.592633  2 Au s          
-    16     -4.741728  1 Au s                127     -4.741728  2 Au s          
-    14     -3.101452  1 Au s                125     -3.101452  2 Au s          
-    17      1.520853  1 Au s                128      1.520853  2 Au s          
-    44     -0.676048  1 Au pz               155      0.676048  2 Au pz         
+    15      5.592635  1 Au s                126      5.592635  2 Au s          
+    16     -4.741733  1 Au s                127     -4.741733  2 Au s          
+    14     -3.101451  1 Au s                125     -3.101451  2 Au s          
+    17      1.520855  1 Au s                128      1.520855  2 Au s          
+    44     -0.676047  1 Au pz               155      0.676047  2 Au pz         
 
  Vector  127  Occ=0.000000D+00  E= 1.366882D+00  Symmetry=eg
-              MO Center= -9.6D-17,  1.7D-16, -6.3D-14, r^2= 3.1D+00
+              MO Center=  9.7D-17,  1.2D-16, -3.0D-13, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.753993  1 Au py               154     -0.753993  2 Au py         
-    82      0.723311  1 Au d -1             107      0.724297  1 Au f -1       
-   193      0.723311  2 Au d -1             218     -0.724297  2 Au f -1       
-    40     -0.483116  1 Au py               151      0.483116  2 Au py         
-    49      0.337640  1 Au py               160     -0.337640  2 Au py         
+    43      0.753978  1 Au py               154     -0.753978  2 Au py         
+    82      0.723297  1 Au d -1             107      0.724283  1 Au f -1       
+   193      0.723297  2 Au d -1             218     -0.724283  2 Au f -1       
+    40     -0.483106  1 Au py               151      0.483106  2 Au py         
+    49      0.337633  1 Au py               160     -0.337633  2 Au py         
 
  Vector  128  Occ=0.000000D+00  E= 1.366882D+00  Symmetry=eg
-              MO Center=  4.7D-15, -2.5D-15, -6.0D-14, r^2= 3.1D+00
+              MO Center=  3.3D-17, -1.2D-16, -8.0D-14, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.753993  1 Au px               153     -0.753993  2 Au px         
-    84     -0.723311  1 Au d  1             109     -0.724297  1 Au f  1       
-   195     -0.723311  2 Au d  1             220      0.724297  2 Au f  1       
-    39     -0.483116  1 Au px               150      0.483116  2 Au px         
-    48      0.337640  1 Au px               159     -0.337640  2 Au px         
+    42      0.753978  1 Au px               153     -0.753978  2 Au px         
+    84     -0.723297  1 Au d  1             109     -0.724283  1 Au f  1       
+   195     -0.723297  2 Au d  1             220      0.724283  2 Au f  1       
+    39     -0.483106  1 Au px               150      0.483106  2 Au px         
+    48      0.337633  1 Au px               159     -0.337633  2 Au px         
 
- Vector  129  Occ=0.000000D+00  E= 1.421797D+00  Symmetry=a2u
-              MO Center=  7.6D-16,  7.8D-17, -2.2D-13, r^2= 4.8D+00
+ Vector  129  Occ=0.000000D+00  E= 1.421802D+00  Symmetry=a2u
+              MO Center=  1.1D-16, -2.8D-17, -2.0D-13, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     12.924219  1 Au s                128    -12.924219  2 Au s          
-    16     -8.289411  1 Au s                127      8.289411  2 Au s          
-    15      6.513641  1 Au s                126     -6.513641  2 Au s          
-    50      5.710493  1 Au pz               161      5.710493  2 Au pz         
-    14     -3.183120  1 Au s                125      3.183120  2 Au s          
+    17     12.924236  1 Au s                128    -12.924236  2 Au s          
+    16     -8.289388  1 Au s                127      8.289388  2 Au s          
+    15      6.513603  1 Au s                126     -6.513603  2 Au s          
+    50      5.710513  1 Au pz               161      5.710513  2 Au pz         
+    14     -3.183094  1 Au s                125      3.183094  2 Au s          
 
  Vector  130  Occ=0.000000D+00  E= 1.483477D+00  Symmetry=eu
-              MO Center= -2.6D-17,  4.2D-16, -5.0D-15, r^2= 4.0D+00
+              MO Center=  7.3D-18, -1.0D-16,  8.6D-15, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      2.317607  1 Au py               154      2.317607  2 Au py         
-    46     -1.683768  1 Au py               157     -1.683768  2 Au py         
-    40     -1.274264  1 Au py               151     -1.274264  2 Au py         
-    49      0.529493  1 Au py               160      0.529493  2 Au py         
-    34      0.211485  1 Au py               145      0.211485  2 Au py         
+    43      2.316825  1 Au py               154      2.316825  2 Au py         
+    46     -1.683200  1 Au py               157     -1.683200  2 Au py         
+    40     -1.273834  1 Au py               151     -1.273834  2 Au py         
+    49      0.529314  1 Au py               160      0.529314  2 Au py         
+    34      0.211414  1 Au py               145      0.211414  2 Au py         
 
  Vector  131  Occ=0.000000D+00  E= 1.483477D+00  Symmetry=eu
-              MO Center=  1.3D-13,  8.5D-15,  1.3D-12, r^2= 4.0D+00
+              MO Center=  7.9D-18, -6.0D-17, -2.8D-14, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      2.317607  1 Au px               153      2.317607  2 Au px         
-    45     -1.683768  1 Au px               156     -1.683768  2 Au px         
-    39     -1.274264  1 Au px               150     -1.274264  2 Au px         
-    48      0.529493  1 Au px               159      0.529493  2 Au px         
-    33      0.211485  1 Au px               144      0.211485  2 Au px         
+    42      2.316825  1 Au px               153      2.316825  2 Au px         
+    45     -1.683200  1 Au px               156     -1.683200  2 Au px         
+    39     -1.273834  1 Au px               150     -1.273834  2 Au px         
+    48      0.529314  1 Au px               159      0.529314  2 Au px         
+    33      0.211414  1 Au px               144      0.211414  2 Au px         
 
  Vector  132  Occ=0.000000D+00  E= 1.564790D+00  Symmetry=a2u
-              MO Center= -2.1D-16, -8.8D-17,  2.6D-14, r^2= 4.5D+00
+              MO Center=  1.0D-16, -5.6D-17,  1.7D-14, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      5.091775  1 Au s                128     -5.091775  2 Au s          
-    47      3.679439  1 Au pz               158      3.679439  2 Au pz         
-    44     -2.834389  1 Au pz               155     -2.834389  2 Au pz         
-    50      1.809739  1 Au pz               161      1.809739  2 Au pz         
-    41      1.343161  1 Au pz               152      1.343161  2 Au pz         
+    17      5.091968  1 Au s                128     -5.091968  2 Au s          
+    47      3.679538  1 Au pz               158      3.679538  2 Au pz         
+    44     -2.834413  1 Au pz               155     -2.834413  2 Au pz         
+    50      1.809823  1 Au pz               161      1.809823  2 Au pz         
+    41      1.343162  1 Au pz               152      1.343162  2 Au pz         
 
  Vector  133  Occ=0.000000D+00  E= 1.572589D+00  Symmetry=eg
-              MO Center=  2.3D-17,  6.6D-17, -5.2D-15, r^2= 3.9D+00
+              MO Center= -9.9D-17, -7.7D-17, -2.0D-14, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      2.333118  1 Au py               154     -2.333118  2 Au py         
-    46     -2.135141  1 Au py               157      2.135141  2 Au py         
-    40     -1.188224  1 Au py               151      1.188224  2 Au py         
-    49      1.172993  1 Au py               160     -1.172993  2 Au py         
-    82     -0.592334  1 Au d -1             193     -0.592334  2 Au d -1       
+    42      2.328749  1 Au px               153     -2.328749  2 Au px         
+    45     -2.131143  1 Au px               156      2.131143  2 Au px         
+    39     -1.185999  1 Au px               150      1.185999  2 Au px         
+    48      1.170797  1 Au px               159     -1.170797  2 Au px         
+    84      0.591224  1 Au d  1             195      0.591224  2 Au d  1       
 
  Vector  134  Occ=0.000000D+00  E= 1.572589D+00  Symmetry=eg
-              MO Center=  7.9D-15, -1.8D-14,  2.3D-13, r^2= 3.9D+00
+              MO Center= -1.8D-16,  6.6D-17,  2.0D-13, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      2.333118  1 Au px               153     -2.333118  2 Au px         
-    45     -2.135141  1 Au px               156      2.135141  2 Au px         
-    39     -1.188224  1 Au px               150      1.188224  2 Au px         
-    48      1.172993  1 Au px               159     -1.172993  2 Au px         
-    84      0.592334  1 Au d  1             195      0.592334  2 Au d  1       
+    43      2.328749  1 Au py               154     -2.328749  2 Au py         
+    46     -2.131143  1 Au py               157      2.131143  2 Au py         
+    40     -1.185999  1 Au py               151      1.185999  2 Au py         
+    49      1.170797  1 Au py               160     -1.170797  2 Au py         
+    82     -0.591224  1 Au d -1             193     -0.591224  2 Au d -1       
 
- Vector  135  Occ=0.000000D+00  E= 1.722017D+00  Symmetry=a1g
-              MO Center=  4.2D-15, -2.9D-15, -1.7D-14, r^2= 3.0D+00
+ Vector  135  Occ=0.000000D+00  E= 1.722016D+00  Symmetry=a1g
+              MO Center= -3.7D-16, -2.2D-16,  5.8D-15, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     44      2.456942  1 Au pz               155     -2.456942  2 Au pz         
-    15      2.054552  1 Au s                126      2.054552  2 Au s          
-    47     -1.850618  1 Au pz               158      1.850618  2 Au pz         
-    16     -1.627994  1 Au s                127     -1.627994  2 Au s          
+    15      2.054550  1 Au s                126      2.054550  2 Au s          
+    47     -1.850617  1 Au pz               158      1.850617  2 Au pz         
+    16     -1.627993  1 Au s                127     -1.627993  2 Au s          
     41     -1.245914  1 Au pz               152      1.245914  2 Au pz         
 
- Vector  136  Occ=0.000000D+00  E= 1.869301D+00  Symmetry=a2u
-              MO Center=  4.4D-17, -3.6D-17, -2.4D-13, r^2= 4.0D+00
+ Vector  136  Occ=0.000000D+00  E= 1.869295D+00  Symmetry=a2u
+              MO Center=  1.5D-16,  6.7D-17, -9.4D-14, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16     10.140619  1 Au s                127    -10.140619  2 Au s          
-    15     -7.691333  1 Au s                126      7.691333  2 Au s          
-    47      5.640289  1 Au pz               158      5.640289  2 Au pz         
-    17     -4.688068  1 Au s                128      4.688068  2 Au s          
-    83      3.371746  1 Au d  0             194     -3.371746  2 Au d  0       
+    16     10.140702  1 Au s                127    -10.140702  2 Au s          
+    15     -7.691382  1 Au s                126      7.691382  2 Au s          
+    47      5.640237  1 Au pz               158      5.640237  2 Au pz         
+    17     -4.688271  1 Au s                128      4.688271  2 Au s          
+    83      3.371735  1 Au d  0             194     -3.371735  2 Au d  0       
 
  Vector  137  Occ=0.000000D+00  E= 2.876301D+00  Symmetry=b1g
-              MO Center=  1.0D-16, -2.7D-16,  4.4D-16, r^2= 2.3D+00
+              MO Center=  3.9D-17,  7.1D-17,  4.7D-15, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    103      0.849214  1 Au f  2             214     -0.849214  2 Au f  2       
-   110     -0.431172  1 Au f  2             221      0.431172  2 Au f  2       
+   110     -0.431173  1 Au f  2             221      0.431173  2 Au f  2       
     96     -0.239262  1 Au f  2             207      0.239262  2 Au f  2       
     80      0.076238  1 Au d  2             191      0.076238  2 Au d  2       
-    75     -0.075214  1 Au d  2             186     -0.075214  2 Au d  2       
+    75     -0.075213  1 Au d  2             186     -0.075213  2 Au d  2       
 
  Vector  138  Occ=0.000000D+00  E= 2.876301D+00  Symmetry=b2g
-              MO Center= -7.0D-16, -2.2D-16,  8.6D-17, r^2= 2.3D+00
+              MO Center= -1.4D-16,  2.2D-17,  3.9D-15, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     99      0.849214  1 Au f -2             210     -0.849214  2 Au f -2       
    106     -0.431173  1 Au f -2             217      0.431173  2 Au f -2       
     92     -0.239262  1 Au f -2             203      0.239262  2 Au f -2       
     76      0.076238  1 Au d -2             187      0.076238  2 Au d -2       
-    71     -0.075214  1 Au d -2             182     -0.075214  2 Au d -2       
+    71     -0.075213  1 Au d -2             182     -0.075213  2 Au d -2       
 
  Vector  139  Occ=0.000000D+00  E= 2.922328D+00  Symmetry=eu
-              MO Center=  1.3D-15,  3.2D-15,  2.1D-12, r^2= 2.4D+00
+              MO Center= -1.4D-16, -9.1D-16,  2.0D-12, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.856881  1 Au f -3             209      0.856881  2 Au f -3       
-   105     -0.472514  1 Au f -3             216     -0.472514  2 Au f -3       
-    91     -0.238661  1 Au f -3             202     -0.238661  2 Au f -3       
-   104      0.058311  1 Au f  3             215      0.058311  2 Au f  3       
-   111     -0.032154  1 Au f  3             222     -0.032154  2 Au f  3       
+    98      0.856873  1 Au f -3             209      0.856873  2 Au f -3       
+   105     -0.472509  1 Au f -3             216     -0.472509  2 Au f -3       
+    91     -0.238659  1 Au f -3             202     -0.238659  2 Au f -3       
+   104      0.058430  1 Au f  3             215      0.058430  2 Au f  3       
+   111     -0.032220  1 Au f  3             222     -0.032220  2 Au f  3       
 
  Vector  140  Occ=0.000000D+00  E= 2.922328D+00  Symmetry=eu
-              MO Center= -2.4D-14, -1.6D-13,  2.6D-12, r^2= 2.4D+00
+              MO Center=  4.6D-15,  1.6D-16,  2.5D-12, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   104      0.856881  1 Au f  3             215      0.856881  2 Au f  3       
-   111     -0.472514  1 Au f  3             222     -0.472514  2 Au f  3       
-    97     -0.238661  1 Au f  3             208     -0.238661  2 Au f  3       
-    98     -0.058311  1 Au f -3             209     -0.058311  2 Au f -3       
-   105      0.032154  1 Au f -3             216      0.032154  2 Au f -3       
+   104      0.856873  1 Au f  3             215      0.856873  2 Au f  3       
+   111     -0.472509  1 Au f  3             222     -0.472509  2 Au f  3       
+    97     -0.238659  1 Au f  3             208     -0.238659  2 Au f  3       
+    98     -0.058430  1 Au f -3             209     -0.058430  2 Au f -3       
+   105      0.032220  1 Au f -3             216      0.032220  2 Au f -3       
 
  Vector  141  Occ=0.000000D+00  E= 2.943171D+00  Symmetry=eu
-              MO Center= -3.9D-17,  4.7D-16,  3.9D-13, r^2= 2.6D+00
+              MO Center= -3.3D-15,  7.0D-17,  3.5D-13, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   100      0.821887  1 Au f -1             211      0.821887  2 Au f -1       
-   107     -0.434934  1 Au f -1             218     -0.434934  2 Au f -1       
-    77     -0.371645  1 Au d -1             188      0.371645  2 Au d -1       
-    72      0.302431  1 Au d -1             183     -0.302431  2 Au d -1       
-    82      0.279514  1 Au d -1             193     -0.279514  2 Au d -1       
+   102      0.821838  1 Au f  1             213      0.821838  2 Au f  1       
+   109     -0.434908  1 Au f  1             220     -0.434908  2 Au f  1       
+    79     -0.371623  1 Au d  1             190      0.371623  2 Au d  1       
+    74      0.302413  1 Au d  1             185     -0.302413  2 Au d  1       
+    84      0.279497  1 Au d  1             195     -0.279497  2 Au d  1       
 
  Vector  142  Occ=0.000000D+00  E= 2.943171D+00  Symmetry=eu
-              MO Center=  4.1D-13, -1.5D-14,  2.9D-13, r^2= 2.6D+00
+              MO Center=  9.2D-17,  2.0D-15,  3.9D-13, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   102      0.821887  1 Au f  1             213      0.821887  2 Au f  1       
-   109     -0.434934  1 Au f  1             220     -0.434934  2 Au f  1       
-    79     -0.371645  1 Au d  1             190      0.371645  2 Au d  1       
-    74      0.302431  1 Au d  1             185     -0.302431  2 Au d  1       
-    84      0.279514  1 Au d  1             195     -0.279514  2 Au d  1       
+   100      0.821838  1 Au f -1             211      0.821838  2 Au f -1       
+   107     -0.434908  1 Au f -1             218     -0.434908  2 Au f -1       
+    77     -0.371623  1 Au d -1             188      0.371623  2 Au d -1       
+    72      0.302413  1 Au d -1             183     -0.302413  2 Au d -1       
+    82      0.279497  1 Au d -1             193     -0.279497  2 Au d -1       
 
  Vector  143  Occ=0.000000D+00  E= 2.951944D+00  Symmetry=eg
-              MO Center=  5.3D-18, -2.6D-17, -2.2D-12, r^2= 2.4D+00
+              MO Center= -7.6D-18, -1.7D-16, -2.0D-12, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.860286  1 Au f -3             209     -0.860286  2 Au f -3       
-   105     -0.493892  1 Au f -3             216      0.493892  2 Au f -3       
-    91     -0.238132  1 Au f -3             202      0.238132  2 Au f -3       
-   104      0.058456  1 Au f  3             215     -0.058456  2 Au f  3       
-   111     -0.033560  1 Au f  3             222      0.033560  2 Au f  3       
+    98      0.860281  1 Au f -3             209     -0.860281  2 Au f -3       
+   105     -0.493890  1 Au f -3             216      0.493890  2 Au f -3       
+    91     -0.238130  1 Au f -3             202      0.238130  2 Au f -3       
+   104      0.058516  1 Au f  3             215     -0.058516  2 Au f  3       
+   111     -0.033594  1 Au f  3             222      0.033594  2 Au f  3       
 
  Vector  144  Occ=0.000000D+00  E= 2.951944D+00  Symmetry=eg
-              MO Center= -6.6D-15, -4.4D-14, -2.6D-12, r^2= 2.4D+00
+              MO Center=  2.3D-16,  1.8D-16, -2.5D-12, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   104      0.860286  1 Au f  3             215     -0.860286  2 Au f  3       
-   111     -0.493892  1 Au f  3             222      0.493892  2 Au f  3       
-    97     -0.238132  1 Au f  3             208      0.238132  2 Au f  3       
-    98     -0.058456  1 Au f -3             209      0.058456  2 Au f -3       
-   105      0.033560  1 Au f -3             216     -0.033560  2 Au f -3       
+   104      0.860281  1 Au f  3             215     -0.860281  2 Au f  3       
+   111     -0.493890  1 Au f  3             222      0.493890  2 Au f  3       
+    97     -0.238130  1 Au f  3             208      0.238130  2 Au f  3       
+    98     -0.058516  1 Au f -3             209      0.058516  2 Au f -3       
+   105      0.033594  1 Au f -3             216     -0.033594  2 Au f -3       
 
  Vector  145  Occ=0.000000D+00  E= 2.955506D+00  Symmetry=a1g
-              MO Center= -2.7D-13,  1.0D-14, -2.5D-14, r^2= 2.9D+00
+              MO Center=  5.0D-15, -7.8D-16,  2.9D-13, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     78      0.979164  1 Au d  0             189      0.979164  2 Au d  0       
@@ -2106,18 +2147,8 @@ task dft
     16     -0.578105  1 Au s                127     -0.578105  2 Au s          
    101     -0.573933  1 Au f  0             212      0.573933  2 Au f  0       
 
- Vector  146  Occ=0.000000D+00  E= 3.022954D+00  Symmetry=b1u
-              MO Center= -1.8D-16,  5.7D-15, -1.4D-15, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    99      0.849289  1 Au f -2             210      0.849289  2 Au f -2       
-   106     -0.547728  1 Au f -2             217     -0.547728  2 Au f -2       
-    76     -0.286761  1 Au d -2             187      0.286761  2 Au d -2       
-    71      0.252202  1 Au d -2             182     -0.252202  2 Au d -2       
-    92     -0.230984  1 Au f -2             203     -0.230984  2 Au f -2       
-
- Vector  147  Occ=0.000000D+00  E= 3.022954D+00  Symmetry=b2u
-              MO Center=  1.7D-15, -3.0D-16,  1.7D-15, r^2= 2.6D+00
+ Vector  146  Occ=0.000000D+00  E= 3.022954D+00  Symmetry=b2u
+              MO Center=  2.2D-17, -1.1D-16, -1.6D-14, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    103      0.849289  1 Au f  2             214      0.849289  2 Au f  2       
@@ -2126,8 +2157,18 @@ task dft
     75      0.252202  1 Au d  2             186     -0.252202  2 Au d  2       
     96     -0.230984  1 Au f  2             207     -0.230984  2 Au f  2       
 
+ Vector  147  Occ=0.000000D+00  E= 3.022954D+00  Symmetry=b1u
+              MO Center= -4.6D-17, -5.2D-16,  9.2D-15, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      0.849289  1 Au f -2             210      0.849289  2 Au f -2       
+   106     -0.547728  1 Au f -2             217     -0.547728  2 Au f -2       
+    76     -0.286761  1 Au d -2             187      0.286761  2 Au d -2       
+    71      0.252202  1 Au d -2             182     -0.252202  2 Au d -2       
+    92     -0.230984  1 Au f -2             203     -0.230984  2 Au f -2       
+
  Vector  148  Occ=0.000000D+00  E= 3.080877D+00  Symmetry=b2g
-              MO Center= -1.2D-14,  1.6D-13,  8.3D-15, r^2= 2.8D+00
+              MO Center=  1.9D-16,  2.3D-16, -1.4D-14, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     76      1.295429  1 Au d -2             187      1.295429  2 Au d -2       
@@ -2137,7 +2178,7 @@ task dft
     86      0.215072  1 Au d -2             197      0.215072  2 Au d -2       
 
  Vector  149  Occ=0.000000D+00  E= 3.080877D+00  Symmetry=b1g
-              MO Center=  3.6D-14, -9.8D-16,  2.5D-14, r^2= 2.8D+00
+              MO Center= -4.7D-15,  6.4D-16,  1.1D-14, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     80      1.295429  1 Au d  2             191      1.295429  2 Au d  2       
@@ -2147,27 +2188,27 @@ task dft
     90      0.215072  1 Au d  2             201      0.215072  2 Au d  2       
 
  Vector  150  Occ=0.000000D+00  E= 3.111044D+00  Symmetry=eg
-              MO Center=  5.9D-15, -1.6D-14,  9.5D-13, r^2= 2.9D+00
+              MO Center=  4.8D-16, -6.4D-16,  8.8D-13, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    77      1.067978  1 Au d -1             188      1.067978  2 Au d -1       
-    72     -0.894049  1 Au d -1             183     -0.894049  2 Au d -1       
-    82     -0.629448  1 Au d -1             193     -0.629448  2 Au d -1       
-    87      0.521412  1 Au d -1             198      0.521412  2 Au d -1       
-   100     -0.498857  1 Au f -1             211      0.498857  2 Au f -1       
+    77      1.067338  1 Au d -1             188      1.067338  2 Au d -1       
+    72     -0.893514  1 Au d -1             183     -0.893514  2 Au d -1       
+    82     -0.629071  1 Au d -1             193     -0.629071  2 Au d -1       
+    87      0.521099  1 Au d -1             198      0.521099  2 Au d -1       
+   100     -0.498558  1 Au f -1             211      0.498558  2 Au f -1       
 
  Vector  151  Occ=0.000000D+00  E= 3.111044D+00  Symmetry=eg
-              MO Center= -2.5D-14,  6.9D-14,  8.1D-13, r^2= 2.9D+00
+              MO Center= -1.3D-15, -2.7D-16,  5.9D-13, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    79      1.067978  1 Au d  1             190      1.067978  2 Au d  1       
-    74     -0.894049  1 Au d  1             185     -0.894049  2 Au d  1       
-    84     -0.629448  1 Au d  1             195     -0.629448  2 Au d  1       
-    89      0.521412  1 Au d  1             200      0.521412  2 Au d  1       
-   102     -0.498857  1 Au f  1             213      0.498857  2 Au f  1       
+    79      1.067338  1 Au d  1             190      1.067338  2 Au d  1       
+    74     -0.893514  1 Au d  1             185     -0.893514  2 Au d  1       
+    84     -0.629071  1 Au d  1             195     -0.629071  2 Au d  1       
+    89      0.521099  1 Au d  1             200      0.521099  2 Au d  1       
+   102     -0.498558  1 Au f  1             213      0.498558  2 Au f  1       
 
  Vector  152  Occ=0.000000D+00  E= 3.122255D+00  Symmetry=b1u
-              MO Center= -1.9D-15, -1.2D-14, -7.2D-15, r^2= 2.8D+00
+              MO Center= -4.3D-16,  8.1D-17, -3.4D-16, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     76      1.302936  1 Au d -2             187     -1.302936  2 Au d -2       
@@ -2177,7 +2218,7 @@ task dft
     61      0.211360  1 Au d -2             172     -0.211360  2 Au d -2       
 
  Vector  153  Occ=0.000000D+00  E= 3.122255D+00  Symmetry=b2u
-              MO Center=  1.9D-14,  1.9D-14, -2.7D-14, r^2= 2.8D+00
+              MO Center=  1.2D-15,  9.5D-16, -4.3D-16, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     80      1.302936  1 Au d  2             191     -1.302936  2 Au d  2       
@@ -2187,117 +2228,117 @@ task dft
     65      0.211360  1 Au d  2             176     -0.211360  2 Au d  2       
 
  Vector  154  Occ=0.000000D+00  E= 3.143019D+00  Symmetry=eu
-              MO Center= -7.6D-16, -6.8D-17, -1.9D-12, r^2= 2.7D+00
+              MO Center= -3.1D-17, -9.3D-16, -7.0D-13, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    77      1.281998  1 Au d -1             188     -1.281998  2 Au d -1       
-    72     -1.051900  1 Au d -1             183      1.051900  2 Au d -1       
-    82     -0.675386  1 Au d -1             193      0.675386  2 Au d -1       
-    87      0.238308  1 Au d -1             198     -0.238308  2 Au d -1       
-   100      0.235067  1 Au f -1             211      0.235067  2 Au f -1       
+    77      1.281814  1 Au d -1             188     -1.281814  2 Au d -1       
+    72     -1.051749  1 Au d -1             183      1.051749  2 Au d -1       
+    82     -0.675290  1 Au d -1             193      0.675290  2 Au d -1       
+    87      0.238274  1 Au d -1             198     -0.238274  2 Au d -1       
+   100      0.235034  1 Au f -1             211      0.235034  2 Au f -1       
 
  Vector  155  Occ=0.000000D+00  E= 3.143019D+00  Symmetry=eu
-              MO Center= -7.9D-15,  4.5D-16, -6.4D-13, r^2= 2.7D+00
+              MO Center= -4.2D-17,  1.4D-18, -4.8D-13, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    79      1.281998  1 Au d  1             190     -1.281998  2 Au d  1       
-    74     -1.051900  1 Au d  1             185      1.051900  2 Au d  1       
-    84     -0.675386  1 Au d  1             195      0.675386  2 Au d  1       
-    89      0.238308  1 Au d  1             200     -0.238308  2 Au d  1       
-   102      0.235067  1 Au f  1             213      0.235067  2 Au f  1       
+    79      1.281814  1 Au d  1             190     -1.281814  2 Au d  1       
+    74     -1.051749  1 Au d  1             185      1.051749  2 Au d  1       
+    84     -0.675290  1 Au d  1             195      0.675290  2 Au d  1       
+    89      0.238274  1 Au d  1             200     -0.238274  2 Au d  1       
+   102      0.235034  1 Au f  1             213      0.235034  2 Au f  1       
 
- Vector  156  Occ=0.000000D+00  E= 3.171867D+00  Symmetry=a2u
-              MO Center= -1.7D-16,  1.1D-16,  1.1D-13, r^2= 2.9D+00
+ Vector  156  Occ=0.000000D+00  E= 3.171866D+00  Symmetry=a2u
+              MO Center= -4.4D-16, -1.3D-16,  6.7D-14, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      1.563594  1 Au pz                83      1.557266  1 Au d  0       
-   158      1.563594  2 Au pz               194     -1.557266  2 Au d  0       
+    47      1.563609  1 Au pz                83      1.557274  1 Au d  0       
+   158      1.563609  2 Au pz               194     -1.557274  2 Au d  0       
     78     -1.382127  1 Au d  0             189      1.382127  2 Au d  0       
-    16      1.279801  1 Au s                127     -1.279801  2 Au s          
-    73      1.085870  1 Au d  0             184     -1.085870  2 Au d  0       
+    16      1.279816  1 Au s                127     -1.279816  2 Au s          
+    73      1.085869  1 Au d  0             184     -1.085869  2 Au d  0       
 
  Vector  157  Occ=0.000000D+00  E= 3.246730D+00  Symmetry=eg
-              MO Center= -1.7D-18, -3.6D-17, -6.0D-13, r^2= 2.8D+00
+              MO Center= -3.8D-17, -8.4D-18, -2.7D-13, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    82     -0.966279  1 Au d -1             193     -0.966279  2 Au d -1       
-    77      0.910312  1 Au d -1             188      0.910312  2 Au d -1       
-   100      0.756564  1 Au f -1             211     -0.756564  2 Au f -1       
-   107     -0.749895  1 Au f -1             218      0.749895  2 Au f -1       
-    72     -0.640831  1 Au d -1             183     -0.640831  2 Au d -1       
+    84     -0.966154  1 Au d  1             195     -0.966154  2 Au d  1       
+    79      0.910194  1 Au d  1             190      0.910194  2 Au d  1       
+   102      0.756466  1 Au f  1             213     -0.756466  2 Au f  1       
+   109     -0.749797  1 Au f  1             220      0.749797  2 Au f  1       
+    74     -0.640748  1 Au d  1             185     -0.640748  2 Au d  1       
 
  Vector  158  Occ=0.000000D+00  E= 3.246730D+00  Symmetry=eg
-              MO Center=  1.4D-15, -1.4D-16, -4.4D-13, r^2= 2.8D+00
+              MO Center= -1.6D-17, -1.3D-16, -5.0D-13, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    84     -0.966279  1 Au d  1             195     -0.966279  2 Au d  1       
-    79      0.910312  1 Au d  1             190      0.910312  2 Au d  1       
-   102      0.756564  1 Au f  1             213     -0.756564  2 Au f  1       
-   109     -0.749895  1 Au f  1             220      0.749895  2 Au f  1       
-    74     -0.640831  1 Au d  1             185     -0.640831  2 Au d  1       
+    82     -0.966154  1 Au d -1             193     -0.966154  2 Au d -1       
+    77      0.910194  1 Au d -1             188      0.910194  2 Au d -1       
+   100      0.756466  1 Au f -1             211     -0.756466  2 Au f -1       
+   107     -0.749797  1 Au f -1             218      0.749797  2 Au f -1       
+    72     -0.640748  1 Au d -1             183     -0.640748  2 Au d -1       
 
- Vector  159  Occ=0.000000D+00  E= 3.405833D+00  Symmetry=a2u
-              MO Center=  3.0D-17,  7.8D-17, -8.9D-14, r^2= 3.0D+00
+ Vector  159  Occ=0.000000D+00  E= 3.405829D+00  Symmetry=a2u
+              MO Center= -5.9D-17, -2.0D-18, -1.2D-13, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      4.647662  1 Au s                127     -4.647662  2 Au s          
-    47      4.200137  1 Au pz               158      4.200137  2 Au pz         
-    15     -3.467276  1 Au s                126      3.467276  2 Au s          
-    83      2.268974  1 Au d  0             194     -2.268974  2 Au d  0       
-   108      1.442086  1 Au f  0             219      1.442086  2 Au f  0       
+    16      4.647633  1 Au s                127     -4.647633  2 Au s          
+    47      4.200103  1 Au pz               158      4.200103  2 Au pz         
+    15     -3.467256  1 Au s                126      3.467256  2 Au s          
+    83      2.268951  1 Au d  0             194     -2.268951  2 Au d  0       
+   108      1.442080  1 Au f  0             219      1.442080  2 Au f  0       
 
  Vector  160  Occ=0.000000D+00  E= 3.518949D+00  Symmetry=a1g
-              MO Center= -3.1D-15, -8.8D-16, -1.4D-13, r^2= 2.5D+00
+              MO Center= -4.0D-16,  3.2D-16, -2.1D-13, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    78      1.150031  1 Au d  0             189      1.150031  2 Au d  0       
+    78      1.150030  1 Au d  0             189      1.150030  2 Au d  0       
     73     -0.773534  1 Au d  0             184     -0.773534  2 Au d  0       
     44      0.752767  1 Au pz               155     -0.752767  2 Au pz         
     83     -0.730397  1 Au d  0             194     -0.730397  2 Au d  0       
    101      0.670598  1 Au f  0             212     -0.670598  2 Au f  0       
 
- Vector  161  Occ=0.000000D+00  E= 4.610090D+00  Symmetry=a1g
-              MO Center= -1.0D-16, -9.1D-18,  1.1D-14, r^2= 2.8D+00
+ Vector  161  Occ=0.000000D+00  E= 4.610089D+00  Symmetry=a1g
+              MO Center= -1.5D-17, -2.5D-17, -4.9D-14, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      8.212713  1 Au s                125      8.212713  2 Au s          
-    13     -6.558041  1 Au s                124     -6.558041  2 Au s          
-    15     -6.473488  1 Au s                126     -6.473488  2 Au s          
-    16      3.436189  1 Au s                127      3.436189  2 Au s          
-    12      2.649766  1 Au s                123      2.649766  2 Au s          
+    13     -6.558040  1 Au s                124     -6.558040  2 Au s          
+    15     -6.473490  1 Au s                126     -6.473490  2 Au s          
+    16      3.436190  1 Au s                127      3.436190  2 Au s          
+    12      2.649765  1 Au s                123      2.649765  2 Au s          
 
  Vector  162  Occ=0.000000D+00  E= 4.952924D+00  Symmetry=a2u
-              MO Center= -1.5D-15,  1.1D-16,  2.4D-13, r^2= 3.0D+00
+              MO Center= -3.1D-18, -1.1D-18,  2.7D-14, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      9.328851  1 Au s                125     -9.328851  2 Au s          
-    15     -9.117499  1 Au s                126      9.117499  2 Au s          
-    16      7.906533  1 Au s                127     -7.906533  2 Au s          
-    17     -7.734969  1 Au s                128      7.734969  2 Au s          
-    13     -6.945597  1 Au s                124      6.945597  2 Au s          
+    14      9.328855  1 Au s                125     -9.328855  2 Au s          
+    15     -9.117506  1 Au s                126      9.117506  2 Au s          
+    16      7.906547  1 Au s                127     -7.906547  2 Au s          
+    17     -7.735015  1 Au s                128      7.735015  2 Au s          
+    13     -6.945598  1 Au s                124      6.945598  2 Au s          
 
  Vector  163  Occ=0.000000D+00  E= 6.570022D+00  Symmetry=eu
-              MO Center= -9.1D-17,  1.8D-17, -3.6D-16, r^2= 2.3D+00
+              MO Center=  3.4D-14, -6.8D-15, -2.0D-13, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -2.589661  1 Au px               150     -2.589661  2 Au px         
-    36      2.493844  1 Au px               147      2.493844  2 Au px         
-    42      1.706859  1 Au px               153      1.706859  2 Au px         
-    33     -1.191846  1 Au px               144     -1.191846  2 Au px         
-    45     -0.804552  1 Au px               156     -0.804552  2 Au px         
+    39     -2.583056  1 Au px               150     -2.583056  2 Au px         
+    36      2.487483  1 Au px               147      2.487483  2 Au px         
+    42      1.702505  1 Au px               153      1.702505  2 Au px         
+    33     -1.188806  1 Au px               144     -1.188806  2 Au px         
+    45     -0.802500  1 Au px               156     -0.802500  2 Au px         
 
  Vector  164  Occ=0.000000D+00  E= 6.570022D+00  Symmetry=eu
-              MO Center=  4.8D-16,  2.7D-15, -3.8D-14, r^2= 2.3D+00
+              MO Center= -7.2D-17, -2.6D-16, -2.5D-12, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40     -2.589661  1 Au py               151     -2.589661  2 Au py         
-    37      2.493844  1 Au py               148      2.493844  2 Au py         
-    43      1.706859  1 Au py               154      1.706859  2 Au py         
-    34     -1.191846  1 Au py               145     -1.191846  2 Au py         
-    46     -0.804552  1 Au py               157     -0.804552  2 Au py         
+    40     -2.583056  1 Au py               151     -2.583056  2 Au py         
+    37      2.487483  1 Au py               148      2.487483  2 Au py         
+    43      1.702505  1 Au py               154      1.702505  2 Au py         
+    34     -1.188806  1 Au py               145     -1.188806  2 Au py         
+    46     -0.802500  1 Au py               157     -0.802500  2 Au py         
 
  Vector  165  Occ=0.000000D+00  E= 6.616784D+00  Symmetry=a1g
-              MO Center= -7.4D-17, -3.6D-17, -1.8D-14, r^2= 2.4D+00
+              MO Center= -3.4D-17, -7.6D-17, -3.3D-15, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41     -2.754387  1 Au pz               152      2.754387  2 Au pz         
@@ -2307,37 +2348,37 @@ task dft
     47     -1.059253  1 Au pz               158      1.059253  2 Au pz         
 
  Vector  166  Occ=0.000000D+00  E= 6.630800D+00  Symmetry=eg
-              MO Center= -3.7D-14, -2.1D-14,  3.9D-14, r^2= 2.4D+00
+              MO Center=  2.3D-16,  8.3D-16,  2.5D-12, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -2.336133  1 Au px               150      2.336133  2 Au px         
-    36      2.222972  1 Au px               147     -2.222972  2 Au px         
-    42      1.606084  1 Au px               153     -1.606084  2 Au px         
-    40     -1.314974  1 Au py               151      1.314974  2 Au py         
-    37      1.251278  1 Au py               148     -1.251278  2 Au py         
+    39     -2.324387  1 Au px               150      2.324387  2 Au px         
+    36      2.211795  1 Au px               147     -2.211795  2 Au px         
+    42      1.598009  1 Au px               153     -1.598009  2 Au px         
+    40     -1.335628  1 Au py               151      1.335628  2 Au py         
+    37      1.270931  1 Au py               148     -1.270931  2 Au py         
 
  Vector  167  Occ=0.000000D+00  E= 6.630800D+00  Symmetry=eg
-              MO Center= -3.1D-17,  2.5D-17,  3.3D-15, r^2= 2.4D+00
+              MO Center= -7.9D-19,  1.2D-18,  1.9D-14, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40     -2.336133  1 Au py               151      2.336133  2 Au py         
-    37      2.222972  1 Au py               148     -2.222972  2 Au py         
-    43      1.606084  1 Au py               154     -1.606084  2 Au py         
-    39      1.314974  1 Au px               150     -1.314974  2 Au px         
-    36     -1.251278  1 Au px               147      1.251278  2 Au px         
+    40     -2.324387  1 Au py               151      2.324387  2 Au py         
+    37      2.211795  1 Au py               148     -2.211795  2 Au py         
+    43      1.598009  1 Au py               154     -1.598009  2 Au py         
+    39      1.335628  1 Au px               150     -1.335628  2 Au px         
+    36     -1.270931  1 Au px               147      1.270931  2 Au px         
 
- Vector  168  Occ=0.000000D+00  E= 6.812453D+00  Symmetry=a2u
-              MO Center= -2.2D-17,  5.9D-19,  1.8D-14, r^2= 2.3D+00
+ Vector  168  Occ=0.000000D+00  E= 6.812454D+00  Symmetry=a2u
+              MO Center= -1.2D-17, -2.7D-17, -3.1D-17, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41     -2.766462  1 Au pz               152     -2.766462  2 Au pz         
     38      2.578768  1 Au pz               149      2.578768  2 Au pz         
-    44      1.925608  1 Au pz               155      1.925608  2 Au pz         
-    17     -1.413915  1 Au s                128      1.413915  2 Au s          
+    44      1.925607  1 Au pz               155      1.925607  2 Au pz         
+    17     -1.413933  1 Au s                128      1.413933  2 Au s          
     35     -1.213965  1 Au pz               146     -1.213965  2 Au pz         
 
  Vector  169  Occ=0.000000D+00  E= 1.480422D+01  Symmetry=b2g
-              MO Center= -1.6D-18,  7.4D-18,  3.3D-16, r^2= 1.9D+00
+              MO Center=  2.4D-17,  9.3D-18,  2.4D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     66      1.414746  1 Au d -2             177      1.414746  2 Au d -2       
@@ -2347,7 +2388,7 @@ task dft
     81     -0.246430  1 Au d -2             192     -0.246430  2 Au d -2       
 
  Vector  170  Occ=0.000000D+00  E= 1.480422D+01  Symmetry=b1g
-              MO Center= -5.6D-18,  1.7D-18,  4.5D-16, r^2= 1.9D+00
+              MO Center= -6.6D-18,  2.5D-18,  2.9D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     70      1.414746  1 Au d  2             181      1.414746  2 Au d  2       
@@ -2357,7 +2398,7 @@ task dft
     85     -0.246430  1 Au d  2             196     -0.246430  2 Au d  2       
 
  Vector  171  Occ=0.000000D+00  E= 1.482830D+01  Symmetry=b1u
-              MO Center= -4.9D-18,  6.1D-18,  7.2D-16, r^2= 1.9D+00
+              MO Center= -8.0D-18,  2.0D-18, -3.0D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     66      1.417005  1 Au d -2             177     -1.417005  2 Au d -2       
@@ -2367,7 +2408,7 @@ task dft
     81     -0.277526  1 Au d -2             192      0.277526  2 Au d -2       
 
  Vector  172  Occ=0.000000D+00  E= 1.482830D+01  Symmetry=b2u
-              MO Center= -7.5D-18, -1.2D-17, -5.4D-16, r^2= 1.9D+00
+              MO Center=  3.5D-18,  1.1D-18, -1.2D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     70      1.417005  1 Au d  2             181     -1.417005  2 Au d  2       
@@ -2377,47 +2418,47 @@ task dft
     85     -0.277526  1 Au d  2             196      0.277526  2 Au d  2       
 
  Vector  173  Occ=0.000000D+00  E= 1.483266D+01  Symmetry=eu
-              MO Center= -1.5D-17, -2.6D-17,  4.4D-12, r^2= 1.9D+00
+              MO Center=  4.1D-18,  6.6D-18,  8.3D-12, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      1.227915  1 Au d -1             178     -1.227915  2 Au d -1       
-    72     -0.930144  1 Au d -1             183      0.930144  2 Au d -1       
-    62     -0.835185  1 Au d -1             173      0.835185  2 Au d -1       
-    69     -0.708999  1 Au d  1             180      0.708999  2 Au d  1       
-    74      0.537066  1 Au d  1             185     -0.537066  2 Au d  1       
+    67      1.204048  1 Au d -1             178     -1.204048  2 Au d -1       
+    72     -0.912065  1 Au d -1             183      0.912065  2 Au d -1       
+    62     -0.818951  1 Au d -1             173      0.818951  2 Au d -1       
+    69     -0.748815  1 Au d  1             180      0.748815  2 Au d  1       
+    74      0.567226  1 Au d  1             185     -0.567226  2 Au d  1       
 
  Vector  174  Occ=0.000000D+00  E= 1.483266D+01  Symmetry=eu
-              MO Center= -5.1D-17,  3.0D-17, -2.7D-11, r^2= 1.9D+00
+              MO Center=  2.5D-16, -9.4D-17, -2.4D-11, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.227915  1 Au d  1             180     -1.227915  2 Au d  1       
-    74     -0.930144  1 Au d  1             185      0.930144  2 Au d  1       
-    64     -0.835185  1 Au d  1             175      0.835185  2 Au d  1       
-    67      0.708999  1 Au d -1             178     -0.708999  2 Au d -1       
-    72     -0.537066  1 Au d -1             183      0.537066  2 Au d -1       
+    69      1.204048  1 Au d  1             180     -1.204048  2 Au d  1       
+    74     -0.912065  1 Au d  1             185      0.912065  2 Au d  1       
+    64     -0.818951  1 Au d  1             175      0.818951  2 Au d  1       
+    67      0.748815  1 Au d -1             178     -0.748815  2 Au d -1       
+    72     -0.567226  1 Au d -1             183      0.567226  2 Au d -1       
 
  Vector  175  Occ=0.000000D+00  E= 1.486205D+01  Symmetry=eg
-              MO Center= -3.8D-18,  1.3D-17,  2.8D-11, r^2= 1.9D+00
+              MO Center=  5.5D-19, -4.3D-19,  2.4D-11, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      1.256237  1 Au d -1             178      1.256237  2 Au d -1       
-    72     -0.957229  1 Au d -1             183     -0.957229  2 Au d -1       
-    62     -0.853063  1 Au d -1             173     -0.853063  2 Au d -1       
-    69      0.662758  1 Au d  1             180      0.662758  2 Au d  1       
-    77      0.537739  1 Au d -1             188      0.537739  2 Au d -1       
+    67      1.250738  1 Au d -1             178      1.250738  2 Au d -1       
+    72     -0.953039  1 Au d -1             183     -0.953039  2 Au d -1       
+    62     -0.849329  1 Au d -1             173     -0.849329  2 Au d -1       
+    69      0.673079  1 Au d  1             180      0.673079  2 Au d  1       
+    77      0.535385  1 Au d -1             188      0.535385  2 Au d -1       
 
  Vector  176  Occ=0.000000D+00  E= 1.486205D+01  Symmetry=eg
-              MO Center=  2.3D-16,  1.3D-16, -5.3D-12, r^2= 1.9D+00
+              MO Center= -9.5D-16, -5.1D-16, -7.7D-12, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.256237  1 Au d  1             180      1.256237  2 Au d  1       
-    74     -0.957229  1 Au d  1             185     -0.957229  2 Au d  1       
-    64     -0.853063  1 Au d  1             175     -0.853063  2 Au d  1       
-    67     -0.662758  1 Au d -1             178     -0.662758  2 Au d -1       
-    79      0.537739  1 Au d  1             190      0.537739  2 Au d  1       
+    69      1.250738  1 Au d  1             180      1.250738  2 Au d  1       
+    74     -0.953039  1 Au d  1             185     -0.953039  2 Au d  1       
+    64     -0.849329  1 Au d  1             175     -0.849329  2 Au d  1       
+    67     -0.673079  1 Au d -1             178     -0.673079  2 Au d -1       
+    79      0.535385  1 Au d  1             190      0.535385  2 Au d  1       
 
  Vector  177  Occ=0.000000D+00  E= 1.487317D+01  Symmetry=a1g
-              MO Center=  1.9D-17, -1.8D-17,  4.5D-12, r^2= 1.9D+00
+              MO Center= -1.9D-16,  9.5D-17,  2.1D-12, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     68      1.424332  1 Au d  0             179      1.424332  2 Au d  0       
@@ -2427,7 +2468,7 @@ task dft
     83     -0.326112  1 Au d  0             194     -0.326112  2 Au d  0       
 
  Vector  178  Occ=0.000000D+00  E= 1.491207D+01  Symmetry=a2u
-              MO Center= -2.3D-16, -1.2D-16, -4.5D-12, r^2= 1.8D+00
+              MO Center=  9.6D-16,  5.1D-16, -2.1D-12, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     68      1.422125  1 Au d  0             179     -1.422125  2 Au d  0       
@@ -2437,67 +2478,67 @@ task dft
     83     -0.425032  1 Au d  0             194      0.425032  2 Au d  0       
 
  Vector  179  Occ=0.000000D+00  E= 1.888989D+01  Symmetry=a1g
-              MO Center=  1.9D-15,  3.4D-15,  3.2D-12, r^2= 1.9D+00
+              MO Center=  4.9D-17, -4.0D-17, -9.3D-14, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      8.867191  1 Au s                123      8.867191  2 Au s          
-    13     -7.945248  1 Au s                124     -7.945248  2 Au s          
-    11     -6.637503  1 Au s                122     -6.637503  2 Au s          
-    14      5.534527  1 Au s                125      5.534527  2 Au s          
-    15     -3.284646  1 Au s                126     -3.284646  2 Au s          
+    13     -7.945249  1 Au s                124     -7.945249  2 Au s          
+    11     -6.637502  1 Au s                122     -6.637502  2 Au s          
+    14      5.534528  1 Au s                125      5.534528  2 Au s          
+    15     -3.284647  1 Au s                126     -3.284647  2 Au s          
 
- Vector  180  Occ=0.000000D+00  E= 1.923764D+01  Symmetry=a2u
-              MO Center= -1.9D-18, -1.2D-18, -3.2D-12, r^2= 2.0D+00
+ Vector  180  Occ=0.000000D+00  E= 1.923763D+01  Symmetry=a2u
+              MO Center=  2.5D-19, -1.9D-19,  1.2D-13, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      9.105738  1 Au s                123     -9.105738  2 Au s          
+    12      9.105737  1 Au s                123     -9.105737  2 Au s          
     13     -8.448594  1 Au s                124      8.448594  2 Au s          
-    11     -6.714236  1 Au s                122      6.714236  2 Au s          
+    11     -6.714235  1 Au s                122      6.714235  2 Au s          
     14      6.379241  1 Au s                125     -6.379241  2 Au s          
-    15     -4.692934  1 Au s                126      4.692934  2 Au s          
+    15     -4.692935  1 Au s                126      4.692935  2 Au s          
 
  Vector  181  Occ=0.000000D+00  E= 3.665218D+01  Symmetry=eu
-              MO Center=  9.7D-18,  2.0D-17,  1.7D-17, r^2= 1.7D+00
+              MO Center= -8.0D-16,  4.5D-16, -1.6D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -2.432323  1 Au py               145     -2.432323  2 Au py         
-    31      2.321002  1 Au py               142      2.321002  2 Au py         
-    37      1.755489  1 Au py               148      1.755489  2 Au py         
-    28     -1.160917  1 Au py                33     -1.165301  1 Au px         
-   139     -1.160917  2 Au py               144     -1.165301  2 Au px         
+    33     -2.349623  1 Au px               144     -2.349623  2 Au px         
+    30      2.242088  1 Au px               141      2.242088  2 Au px         
+    36      1.695802  1 Au px               147      1.695802  2 Au px         
+    34      1.324157  1 Au py               145      1.324157  2 Au py         
+    31     -1.263554  1 Au py               142     -1.263554  2 Au py         
 
  Vector  182  Occ=0.000000D+00  E= 3.665218D+01  Symmetry=eu
-              MO Center=  8.7D-18, -4.2D-18,  7.6D-16, r^2= 1.7D+00
+              MO Center= -2.6D-18, -4.7D-18, -1.6D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -2.432323  1 Au px               144     -2.432323  2 Au px         
-    30      2.321002  1 Au px               141      2.321002  2 Au px         
-    36      1.755489  1 Au px               147      1.755489  2 Au px         
-    27     -1.160917  1 Au px                34      1.165301  1 Au py         
-   138     -1.160917  2 Au px               145      1.165301  2 Au py         
+    34     -2.349623  1 Au py               145     -2.349623  2 Au py         
+    31      2.242088  1 Au py               142      2.242088  2 Au py         
+    37      1.695802  1 Au py               148      1.695802  2 Au py         
+    33     -1.324157  1 Au px               144     -1.324157  2 Au px         
+    30      1.263554  1 Au px               141      1.263554  2 Au px         
 
  Vector  183  Occ=0.000000D+00  E= 3.669717D+01  Symmetry=eg
-              MO Center=  2.8D-17, -4.9D-17, -7.6D-16, r^2= 1.7D+00
+              MO Center=  3.9D-16,  2.8D-16,  1.5D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -2.206180  1 Au py               145      2.206180  2 Au py         
-    31      2.101894  1 Au py               142     -2.101894  2 Au py         
-    37      1.599377  1 Au py               148     -1.599377  2 Au py         
-    33      1.562206  1 Au px               144     -1.562206  2 Au px         
-    30     -1.488361  1 Au px               141      1.488361  2 Au px         
+    33     -2.193441  1 Au px               144      2.193441  2 Au px         
+    30      2.089757  1 Au px               141     -2.089757  2 Au px         
+    36      1.590142  1 Au px               147     -1.590142  2 Au px         
+    34     -1.580043  1 Au py               145      1.580043  2 Au py         
+    31      1.505354  1 Au py               142     -1.505354  2 Au py         
 
  Vector  184  Occ=0.000000D+00  E= 3.669717D+01  Symmetry=eg
-              MO Center= -1.3D-17, -9.3D-18,  9.6D-16, r^2= 1.7D+00
+              MO Center=  2.1D-18,  5.8D-18,  3.8D-15, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -2.206180  1 Au px               144      2.206180  2 Au px         
-    30      2.101894  1 Au px               141     -2.101894  2 Au px         
-    36      1.599377  1 Au px               147     -1.599377  2 Au px         
-    34     -1.562206  1 Au py               145      1.562206  2 Au py         
-    31      1.488361  1 Au py               142     -1.488361  2 Au py         
+    34     -2.193441  1 Au py               145      2.193441  2 Au py         
+    31      2.089757  1 Au py               142     -2.089757  2 Au py         
+    37      1.590142  1 Au py               148     -1.590142  2 Au py         
+    33      1.580043  1 Au px               144     -1.580043  2 Au px         
+    30     -1.505354  1 Au px               141      1.505354  2 Au px         
 
  Vector  185  Occ=0.000000D+00  E= 3.670342D+01  Symmetry=a1g
-              MO Center=  4.7D-19,  8.9D-18, -1.9D-12, r^2= 1.7D+00
+              MO Center=  3.7D-18,  1.6D-18, -5.6D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35     -2.705629  1 Au pz               146      2.705629  2 Au pz         
@@ -2507,7 +2548,7 @@ task dft
     41     -1.203273  1 Au pz               152      1.203273  2 Au pz         
 
  Vector  186  Occ=0.000000D+00  E= 3.682492D+01  Symmetry=a2u
-              MO Center= -1.0D-19, -6.8D-21,  1.9D-12, r^2= 1.7D+00
+              MO Center= -1.7D-19,  2.5D-20,  5.1D-17, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35     -2.720427  1 Au pz               146     -2.720427  2 Au pz         
@@ -2516,28 +2557,28 @@ task dft
     29     -1.287923  1 Au pz               140     -1.287923  2 Au pz         
     41     -1.233111  1 Au pz               152     -1.233111  2 Au pz         
 
- Vector  187  Occ=0.000000D+00  E= 8.752386D+01  Symmetry=a1g
-              MO Center=  2.5D-19, -8.1D-19, -1.8D-15, r^2= 1.7D+00
+ Vector  187  Occ=0.000000D+00  E= 8.752384D+01  Symmetry=a1g
+              MO Center= -6.8D-18, -1.1D-17, -8.9D-15, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      8.706371  1 Au s                121      8.706371  2 Au s          
-    11     -8.078543  1 Au s                122     -8.078543  2 Au s          
-     9     -6.263618  1 Au s                120     -6.263618  2 Au s          
+    11     -8.078544  1 Au s                122     -8.078544  2 Au s          
+     9     -6.263617  1 Au s                120     -6.263617  2 Au s          
     12      5.919110  1 Au s                123      5.919110  2 Au s          
     13     -3.863459  1 Au s                124     -3.863459  2 Au s          
 
- Vector  188  Occ=0.000000D+00  E= 8.783001D+01  Symmetry=a2u
-              MO Center= -6.1D-21,  6.8D-21,  6.4D-14, r^2= 1.7D+00
+ Vector  188  Occ=0.000000D+00  E= 8.782999D+01  Symmetry=a2u
+              MO Center=  2.5D-19,  3.1D-19,  4.3D-14, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      8.745571  1 Au s                121     -8.745571  2 Au s          
     11     -8.169370  1 Au s                122      8.169370  2 Au s          
      9     -6.273840  1 Au s                120      6.273840  2 Au s          
-    12      6.079636  1 Au s                123     -6.079636  2 Au s          
+    12      6.079637  1 Au s                123     -6.079637  2 Au s          
     13     -4.112071  1 Au s                124      4.112071  2 Au s          
 
  Vector  189  Occ=0.000000D+00  E= 8.962619D+01  Symmetry=b2g
-              MO Center= -5.9D-20,  3.6D-19,  7.6D-16, r^2= 1.6D+00
+              MO Center=  4.4D-18, -8.0D-18,  2.9D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     56      1.259191  1 Au d -2             167      1.259191  2 Au d -2       
@@ -2547,7 +2588,7 @@ task dft
     71     -0.316831  1 Au d -2             182     -0.316831  2 Au d -2       
 
  Vector  190  Occ=0.000000D+00  E= 8.962619D+01  Symmetry=b1g
-              MO Center=  3.1D-18, -2.9D-18,  2.8D-16, r^2= 1.6D+00
+              MO Center= -3.1D-17, -2.6D-17,  1.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      1.259191  1 Au d  2             171      1.259191  2 Au d  2       
@@ -2557,7 +2598,7 @@ task dft
     75     -0.316831  1 Au d  2             186     -0.316831  2 Au d  2       
 
  Vector  191  Occ=0.000000D+00  E= 8.963868D+01  Symmetry=b1u
-              MO Center= -8.3D-19,  6.7D-19, -6.3D-17, r^2= 1.6D+00
+              MO Center= -1.6D-18, -3.1D-18, -2.6D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     56      1.259329  1 Au d -2             167     -1.259329  2 Au d -2       
@@ -2567,7 +2608,7 @@ task dft
     71     -0.319058  1 Au d -2             182      0.319058  2 Au d -2       
 
  Vector  192  Occ=0.000000D+00  E= 8.963868D+01  Symmetry=b2u
-              MO Center=  3.2D-18,  4.8D-18, -1.1D-15, r^2= 1.6D+00
+              MO Center= -2.9D-18, -4.4D-18, -4.3D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      1.259329  1 Au d  2             171     -1.259329  2 Au d  2       
@@ -2577,47 +2618,47 @@ task dft
     75     -0.319058  1 Au d  2             186      0.319058  2 Au d  2       
 
  Vector  193  Occ=0.000000D+00  E= 8.964381D+01  Symmetry=eu
-              MO Center=  9.1D-18,  6.3D-17, -1.2D-10, r^2= 1.6D+00
+              MO Center=  3.3D-18, -6.1D-19,  2.5D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      1.246730  1 Au d -1             168     -1.246730  2 Au d -1       
-    62     -1.053009  1 Au d -1             173      1.053009  2 Au d -1       
-    52     -0.754609  1 Au d -1             163      0.754609  2 Au d -1       
-    67      0.614998  1 Au d -1             178     -0.614998  2 Au d -1       
-    72     -0.316720  1 Au d -1             183      0.316720  2 Au d -1       
+    59      1.237584  1 Au d  1             170     -1.237584  2 Au d  1       
+    64     -1.045284  1 Au d  1             175      1.045284  2 Au d  1       
+    54     -0.749073  1 Au d  1             165      0.749073  2 Au d  1       
+    69      0.610486  1 Au d  1             180     -0.610486  2 Au d  1       
+    74     -0.314396  1 Au d  1             185      0.314396  2 Au d  1       
 
  Vector  194  Occ=0.000000D+00  E= 8.964381D+01  Symmetry=eu
-              MO Center=  2.8D-17, -4.0D-18,  2.0D-11, r^2= 1.6D+00
+              MO Center=  2.5D-18,  1.3D-17, -2.8D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      1.246730  1 Au d  1             170     -1.246730  2 Au d  1       
-    64     -1.053009  1 Au d  1             175      1.053009  2 Au d  1       
-    54     -0.754609  1 Au d  1             165      0.754609  2 Au d  1       
-    69      0.614998  1 Au d  1             180     -0.614998  2 Au d  1       
-    74     -0.316720  1 Au d  1             185      0.316720  2 Au d  1       
+    57      1.237584  1 Au d -1             168     -1.237584  2 Au d -1       
+    62     -1.045284  1 Au d -1             173      1.045284  2 Au d -1       
+    52     -0.749073  1 Au d -1             163      0.749073  2 Au d -1       
+    67      0.610486  1 Au d -1             178     -0.610486  2 Au d -1       
+    72     -0.314396  1 Au d -1             183      0.314396  2 Au d -1       
 
  Vector  195  Occ=0.000000D+00  E= 8.965811D+01  Symmetry=eg
-              MO Center= -6.0D-19, -3.5D-19, -1.7D-11, r^2= 1.6D+00
+              MO Center=  1.4D-16, -2.3D-16,  2.9D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      1.087939  1 Au d  1             170      1.087939  2 Au d  1       
-    64     -0.919287  1 Au d  1             175     -0.919287  2 Au d  1       
-    54     -0.658408  1 Au d  1             165     -0.658408  2 Au d  1       
-    57     -0.634685  1 Au d -1             168     -0.634685  2 Au d -1       
-    62      0.536296  1 Au d -1              69      0.537715  1 Au d  1       
+    57      1.082052  1 Au d -1             168      1.082052  2 Au d -1       
+    62     -0.914313  1 Au d -1             173     -0.914313  2 Au d -1       
+    52     -0.654845  1 Au d -1             163     -0.654845  2 Au d -1       
+    59      0.644670  1 Au d  1             170      0.644670  2 Au d  1       
+    64     -0.544734  1 Au d  1             175     -0.544734  2 Au d  1       
 
  Vector  196  Occ=0.000000D+00  E= 8.965811D+01  Symmetry=eg
-              MO Center=  5.1D-19, -8.7D-19,  1.2D-10, r^2= 1.6D+00
+              MO Center=  1.5D-18,  9.1D-19, -2.6D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      1.087939  1 Au d -1             168      1.087939  2 Au d -1       
-    62     -0.919287  1 Au d -1             173     -0.919287  2 Au d -1       
-    52     -0.658408  1 Au d -1             163     -0.658408  2 Au d -1       
-    59      0.634685  1 Au d  1             170      0.634685  2 Au d  1       
-    64     -0.536296  1 Au d  1              67      0.537715  1 Au d -1       
+    59      1.082052  1 Au d  1             170      1.082052  2 Au d  1       
+    64     -0.914313  1 Au d  1             175     -0.914313  2 Au d  1       
+    54     -0.654845  1 Au d  1             165     -0.654845  2 Au d  1       
+    57     -0.644670  1 Au d -1             168     -0.644670  2 Au d -1       
+    62      0.544734  1 Au d -1             173      0.544734  2 Au d -1       
 
  Vector  197  Occ=0.000000D+00  E= 8.967496D+01  Symmetry=a1g
-              MO Center=  7.5D-17,  1.3D-16,  8.1D-11, r^2= 1.6D+00
+              MO Center=  1.4D-16,  2.3D-16,  3.1D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     58      1.259554  1 Au d  0             169      1.259554  2 Au d  0       
@@ -2627,67 +2668,67 @@ task dft
     73     -0.327398  1 Au d  0             184     -0.327398  2 Au d  0       
 
  Vector  198  Occ=0.000000D+00  E= 8.968049D+01  Symmetry=a2u
-              MO Center=  1.0D-19,  1.0D-19, -8.1D-11, r^2= 1.6D+00
+              MO Center=  7.9D-20, -2.4D-19, -3.1D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     58      1.258915  1 Au d  0             169     -1.258915  2 Au d  0       
     63     -1.064435  1 Au d  0             174      1.064435  2 Au d  0       
     53     -0.761724  1 Au d  0             164      0.761724  2 Au d  0       
     68      0.623879  1 Au d  0             179     -0.623879  2 Au d  0       
-    10     -0.329521  1 Au s                121      0.329521  2 Au s          
+    10     -0.329518  1 Au s                121      0.329518  2 Au s          
 
  Vector  199  Occ=0.000000D+00  E= 2.171777D+02  Symmetry=eu
-              MO Center= -2.0D-15, -3.5D-15,  5.0D-11, r^2= 1.6D+00
+              MO Center= -1.4D-16, -2.0D-16,  1.3D-13, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      2.158152  1 Au py               139      2.158152  2 Au py         
-    25     -1.889270  1 Au py               136     -1.889270  2 Au py         
-    31     -1.606973  1 Au py               142     -1.606973  2 Au py         
-    27      1.258013  1 Au px               138      1.258013  2 Au px         
-    24     -1.101278  1 Au px               135     -1.101278  2 Au px         
+    28      2.038003  1 Au py               139      2.038003  2 Au py         
+    25     -1.784090  1 Au py               136     -1.784090  2 Au py         
+    31     -1.517509  1 Au py               142     -1.517509  2 Au py         
+    27      1.444561  1 Au px               138      1.444561  2 Au px         
+    24     -1.264584  1 Au px               135     -1.264584  2 Au px         
 
  Vector  200  Occ=0.000000D+00  E= 2.171777D+02  Symmetry=eu
-              MO Center= -2.4D-19,  1.4D-19,  1.2D-16, r^2= 1.6D+00
+              MO Center=  5.8D-18, -4.1D-18, -3.6D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      2.158152  1 Au px               138      2.158152  2 Au px         
-    24     -1.889270  1 Au px               135     -1.889270  2 Au px         
-    30     -1.606973  1 Au px               141     -1.606973  2 Au px         
-    28     -1.258013  1 Au py               139     -1.258013  2 Au py         
-    25      1.101278  1 Au py               136      1.101278  2 Au py         
+    27      2.038003  1 Au px               138      2.038003  2 Au px         
+    24     -1.784090  1 Au px               135     -1.784090  2 Au px         
+    30     -1.517509  1 Au px               141     -1.517509  2 Au px         
+    28     -1.444561  1 Au py               139     -1.444561  2 Au py         
+    25      1.264584  1 Au py               136      1.264584  2 Au py         
 
  Vector  201  Occ=0.000000D+00  E= 2.172077D+02  Symmetry=eg
-              MO Center= -5.4D-16,  7.6D-16, -5.4D-12, r^2= 1.6D+00
+              MO Center= -1.8D-17, -1.3D-17,  1.4D-12, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      2.028581  1 Au py               139     -2.028581  2 Au py         
-    25     -1.775492  1 Au py               136      1.775492  2 Au py         
-    31     -1.511322  1 Au py               142      1.511322  2 Au py         
-    27     -1.458971  1 Au px               138      1.458971  2 Au px         
-    24      1.276947  1 Au px               135     -1.276947  2 Au px         
+    27      2.016023  1 Au px               138     -2.016023  2 Au px         
+    24     -1.764501  1 Au px               135      1.764501  2 Au px         
+    30     -1.501966  1 Au px               141      1.501966  2 Au px         
+    28      1.476275  1 Au py               139     -1.476275  2 Au py         
+    25     -1.292093  1 Au py               136      1.292093  2 Au py         
 
  Vector  202  Occ=0.000000D+00  E= 2.172077D+02  Symmetry=eg
-              MO Center= -5.4D-18, -3.9D-18, -4.4D-11, r^2= 1.6D+00
+              MO Center=  7.7D-19, -1.0D-18,  3.4D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      2.028581  1 Au px               138     -2.028581  2 Au px         
-    24     -1.775492  1 Au px               135      1.775492  2 Au px         
-    30     -1.511322  1 Au px               141      1.511322  2 Au px         
-    28      1.458971  1 Au py               139     -1.458971  2 Au py         
-    25     -1.276947  1 Au py               136      1.276947  2 Au py         
+    28      2.016023  1 Au py               139     -2.016023  2 Au py         
+    25     -1.764501  1 Au py               136      1.764501  2 Au py         
+    31     -1.501966  1 Au py               142      1.501966  2 Au py         
+    27     -1.476275  1 Au px               138      1.476275  2 Au px         
+    24      1.292093  1 Au px               135     -1.292093  2 Au px         
 
  Vector  203  Occ=0.000000D+00  E= 2.172185D+02  Symmetry=a1g
-              MO Center=  2.5D-21,  1.2D-19,  6.4D-14, r^2= 1.6D+00
+              MO Center=  2.8D-19,  5.7D-20, -3.5D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      2.499008  1 Au pz               140     -2.499008  2 Au pz         
-    26     -2.187072  1 Au pz               137      2.187072  2 Au pz         
+    26     -2.187073  1 Au pz               137      2.187073  2 Au pz         
     32     -1.862191  1 Au pz               143      1.862191  2 Au pz         
     35      1.151367  1 Au pz               146     -1.151367  2 Au pz         
     23      0.731592  1 Au pz               134     -0.731592  2 Au pz         
 
  Vector  204  Occ=0.000000D+00  E= 2.172923D+02  Symmetry=a2u
-              MO Center=  1.1D-19,  9.8D-20, -6.6D-14, r^2= 1.6D+00
+              MO Center=  1.9D-17,  1.4D-17,  4.5D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      2.500709  1 Au pz               140      2.500709  2 Au pz         
@@ -2696,68 +2737,68 @@ task dft
     35      1.157696  1 Au pz               146      1.157696  2 Au pz         
     23      0.731604  1 Au pz               134      0.731604  2 Au pz         
 
- Vector  205  Occ=0.000000D+00  E= 3.854692D+02  Symmetry=a1g
-              MO Center= -6.5D-21,  9.7D-21, -6.2D-13, r^2= 1.6D+00
+ Vector  205  Occ=0.000000D+00  E= 3.854691D+02  Symmetry=a1g
+              MO Center=  3.2D-21,  4.2D-21, -9.0D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9     -7.950133  1 Au s                120     -7.950133  2 Au s          
-     8      7.872493  1 Au s                119      7.872493  2 Au s          
+     8      7.872492  1 Au s                119      7.872492  2 Au s          
     10      6.070389  1 Au s                121      6.070389  2 Au s          
-     7     -4.713363  1 Au s                118     -4.713363  2 Au s          
-    11     -4.081063  1 Au s                122     -4.081063  2 Au s          
+     7     -4.713361  1 Au s                118     -4.713361  2 Au s          
+    11     -4.081064  1 Au s                122     -4.081064  2 Au s          
 
- Vector  206  Occ=0.000000D+00  E= 3.857353D+02  Symmetry=a2u
-              MO Center= -2.3D-22,  1.7D-22,  6.8D-13, r^2= 1.6D+00
+ Vector  206  Occ=0.000000D+00  E= 3.857352D+02  Symmetry=a2u
+              MO Center=  1.9D-20, -1.4D-20,  4.9D-14, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9     -7.967548  1 Au s                120      7.967548  2 Au s          
      8      7.879812  1 Au s                119     -7.879812  2 Au s          
-    10      6.101567  1 Au s                121     -6.101567  2 Au s          
-     7     -4.715201  1 Au s                118      4.715201  2 Au s          
+    10      6.101568  1 Au s                121     -6.101568  2 Au s          
+     7     -4.715200  1 Au s                118      4.715200  2 Au s          
     11     -4.130073  1 Au s                122      4.130073  2 Au s          
 
  Vector  207  Occ=0.000000D+00  E= 1.113536D+03  Symmetry=eu
-              MO Center= -5.8D-19, -1.0D-18,  4.7D-16, r^2= 1.6D+00
+              MO Center=  8.1D-19,  1.1D-18,  4.2D-13, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.652581  1 Au py               133      1.652581  2 Au py         
-    25     -1.549307  1 Au py               136     -1.549307  2 Au py         
-    28      1.037007  1 Au py               139      1.037007  2 Au py         
-    21      0.935431  1 Au px               132      0.935431  2 Au px         
-    19     -0.928895  1 Au py               130     -0.928895  2 Au py         
+    22      1.545544  1 Au py               133      1.545544  2 Au py         
+    25     -1.448959  1 Au py               136     -1.448959  2 Au py         
+    21      1.103335  1 Au px               132      1.103335  2 Au px         
+    24     -1.034385  1 Au px               135     -1.034385  2 Au px         
+    28      0.969841  1 Au py               139      0.969841  2 Au py         
 
  Vector  208  Occ=0.000000D+00  E= 1.113536D+03  Symmetry=eu
-              MO Center=  6.1D-17, -3.5D-17,  1.0D-11, r^2= 1.6D+00
+              MO Center=  1.4D-19, -9.9D-20, -2.7D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.652581  1 Au px               132      1.652581  2 Au px         
-    24     -1.549307  1 Au px               135     -1.549307  2 Au px         
-    27      1.037007  1 Au px               138      1.037007  2 Au px         
-    22     -0.935431  1 Au py               133     -0.935431  2 Au py         
-    18     -0.928895  1 Au px               129     -0.928895  2 Au px         
+    21      1.545544  1 Au px               132      1.545544  2 Au px         
+    24     -1.448959  1 Au px               135     -1.448959  2 Au px         
+    22     -1.103335  1 Au py               133     -1.103335  2 Au py         
+    25      1.034385  1 Au py               136      1.034385  2 Au py         
+    27      0.969841  1 Au px               138      0.969841  2 Au px         
 
  Vector  209  Occ=0.000000D+00  E= 1.113558D+03  Symmetry=eg
-              MO Center=  3.2D-19, -4.3D-19,  7.8D-12, r^2= 1.6D+00
+              MO Center=  5.6D-20,  4.3D-20, -2.5D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.521581  1 Au py               133     -1.521581  2 Au py         
-    25     -1.426589  1 Au py               136      1.426589  2 Au py         
-    21     -1.136255  1 Au px               132      1.136255  2 Au px         
-    24      1.065320  1 Au px               135     -1.065320  2 Au px         
-    28      0.955048  1 Au py               139     -0.955048  2 Au py         
+    21      1.510950  1 Au px               132     -1.510950  2 Au px         
+    24     -1.416623  1 Au px               135      1.416623  2 Au px         
+    22      1.150353  1 Au py               133     -1.150353  2 Au py         
+    25     -1.078537  1 Au py               136      1.078537  2 Au py         
+    27      0.948376  1 Au px               138     -0.948376  2 Au px         
 
  Vector  210  Occ=0.000000D+00  E= 1.113558D+03  Symmetry=eg
-              MO Center= -1.7D-17, -1.3D-17, -1.8D-11, r^2= 1.6D+00
+              MO Center=  3.3D-19, -4.4D-19,  5.1D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.521581  1 Au px               132     -1.521581  2 Au px         
-    24     -1.426589  1 Au px               135      1.426589  2 Au px         
-    22      1.136255  1 Au py               133     -1.136255  2 Au py         
-    25     -1.065320  1 Au py               136      1.065320  2 Au py         
-    27      0.955048  1 Au px               138     -0.955048  2 Au px         
+    22      1.510950  1 Au py               133     -1.510950  2 Au py         
+    25     -1.416623  1 Au py               136      1.416623  2 Au py         
+    21     -1.150353  1 Au px               132      1.150353  2 Au px         
+    24      1.078537  1 Au px               135     -1.078537  2 Au px         
+    28      0.948376  1 Au py               139     -0.948376  2 Au py         
 
  Vector  211  Occ=0.000000D+00  E= 1.113566D+03  Symmetry=a1g
-              MO Center= -5.6D-21,  2.7D-21, -4.5D-16, r^2= 1.6D+00
+              MO Center= -7.7D-20,  5.3D-20, -1.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.899045  1 Au pz               134     -1.899045  2 Au pz         
@@ -2767,7 +2808,7 @@ task dft
     32     -0.715107  1 Au pz               143      0.715107  2 Au pz         
 
  Vector  212  Occ=0.000000D+00  E= 1.113617D+03  Symmetry=a2u
-              MO Center=  7.4D-18,  5.5D-18,  2.9D-16, r^2= 1.6D+00
+              MO Center= -7.5D-21,  4.7D-21,  4.9D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.899189  1 Au pz               134      1.899189  2 Au pz         
@@ -2777,7 +2818,7 @@ task dft
     32     -0.716492  1 Au pz               143     -0.716492  2 Au pz         
 
  Vector  213  Occ=0.000000D+00  E= 1.412636D+03  Symmetry=a1g
-              MO Center=  3.0D-18, -1.7D-18, -5.4D-15, r^2= 1.6D+00
+              MO Center=  2.2D-20, -1.3D-20, -5.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      7.781949  1 Au s                118      7.781949  2 Au s          
@@ -2786,93 +2827,93 @@ task dft
      9      4.640397  1 Au s                120      4.640397  2 Au s          
     10     -3.029232  1 Au s                121     -3.029232  2 Au s          
 
- Vector  214  Occ=0.000000D+00  E= 1.412867D+03  Symmetry=a2u
-              MO Center=  4.6D-19,  3.5D-19, -8.8D-15, r^2= 1.6D+00
+ Vector  214  Occ=0.000000D+00  E= 1.412866D+03  Symmetry=a2u
+              MO Center=  9.2D-22, -6.8D-22, -1.6D-14, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      7.785084  1 Au s                118     -7.785084  2 Au s          
-     8     -6.637928  1 Au s                119      6.637928  2 Au s          
+     7      7.785085  1 Au s                118     -7.785085  2 Au s          
+     8     -6.637929  1 Au s                119      6.637929  2 Au s          
      6     -6.049877  1 Au s                117      6.049877  2 Au s          
      9      4.650682  1 Au s                120     -4.650682  2 Au s          
-    10     -3.044882  1 Au s                121      3.044882  2 Au s          
+    10     -3.044883  1 Au s                121      3.044883  2 Au s          
 
- Vector  215  Occ=0.000000D+00  E= 4.358480D+03  Symmetry=a1g
-              MO Center=  7.6D-21, -3.3D-21,  4.7D-15, r^2= 1.6D+00
+ Vector  215  Occ=0.000000D+00  E= 4.358479D+03  Symmetry=a1g
+              MO Center= -1.9D-22,  4.1D-23, -7.1D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      7.193815  1 Au s                117      7.193815  2 Au s          
-     5     -6.446661  1 Au s                116     -6.446661  2 Au s          
+     5     -6.446660  1 Au s                116     -6.446660  2 Au s          
      7     -5.632270  1 Au s                118     -5.632270  2 Au s          
-     8      3.798677  1 Au s                119      3.798677  2 Au s          
-     4      2.962299  1 Au s                115      2.962299  2 Au s          
+     8      3.798678  1 Au s                119      3.798678  2 Au s          
+     4      2.962297  1 Au s                115      2.962297  2 Au s          
 
  Vector  216  Occ=0.000000D+00  E= 4.358681D+03  Symmetry=a2u
-              MO Center=  2.1D-23,  1.8D-23, -3.9D-14, r^2= 1.6D+00
+              MO Center= -3.6D-24,  1.5D-24,  3.5D-14, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      7.195070  1 Au s                117     -7.195070  2 Au s          
-     5     -6.447131  1 Au s                116      6.447131  2 Au s          
+     6      7.195069  1 Au s                117     -7.195069  2 Au s          
+     5     -6.447130  1 Au s                116      6.447130  2 Au s          
      7     -5.634574  1 Au s                118      5.634574  2 Au s          
-     8      3.802300  1 Au s                119     -3.802300  2 Au s          
-     4      2.962384  1 Au s                115     -2.962384  2 Au s          
+     8      3.802301  1 Au s                119     -3.802301  2 Au s          
+     4      2.962382  1 Au s                115     -2.962382  2 Au s          
 
- Vector  217  Occ=0.000000D+00  E= 1.194617D+04  Symmetry=a1g
-              MO Center=  4.0D-21, -2.3D-21, -9.6D-15, r^2= 1.6D+00
+ Vector  217  Occ=0.000000D+00  E= 1.194616D+04  Symmetry=a1g
+              MO Center= -2.1D-25,  7.3D-27, -5.0D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5     -6.489861  1 Au s                116     -6.489861  2 Au s          
-     4      6.162282  1 Au s                115      6.162282  2 Au s          
-     6      4.914744  1 Au s                117      4.914744  2 Au s          
-     7     -3.276543  1 Au s                118     -3.276543  2 Au s          
-     3     -2.939364  1 Au s                114     -2.939364  2 Au s          
+     5     -6.489862  1 Au s                116     -6.489862  2 Au s          
+     4      6.162283  1 Au s                115      6.162283  2 Au s          
+     6      4.914745  1 Au s                117      4.914745  2 Au s          
+     7     -3.276544  1 Au s                118     -3.276544  2 Au s          
+     3     -2.939365  1 Au s                114     -2.939365  2 Au s          
 
- Vector  218  Occ=0.000000D+00  E= 1.194635D+04  Symmetry=a2u
-              MO Center= -3.2D-23, -2.4D-23, -3.1D-14, r^2= 1.6D+00
+ Vector  218  Occ=0.000000D+00  E= 1.194634D+04  Symmetry=a2u
+              MO Center=  7.0D-25, -4.9D-25, -1.7D-14, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5     -6.490350  1 Au s                116      6.490350  2 Au s          
-     4      6.162476  1 Au s                115     -6.162476  2 Au s          
-     6      4.915611  1 Au s                117     -4.915611  2 Au s          
-     7     -3.277887  1 Au s                118      3.277887  2 Au s          
-     3     -2.939399  1 Au s                114      2.939399  2 Au s          
+     5     -6.490351  1 Au s                116      6.490351  2 Au s          
+     4      6.162477  1 Au s                115     -6.162477  2 Au s          
+     6      4.915612  1 Au s                117     -4.915612  2 Au s          
+     7     -3.277888  1 Au s                118      3.277888  2 Au s          
+     3     -2.939400  1 Au s                114      2.939400  2 Au s          
 
  Vector  219  Occ=0.000000D+00  E= 3.004233D+04  Symmetry=a1g
-              MO Center=  1.2D-24, -2.4D-25,  1.1D-09, r^2= 1.6D+00
+              MO Center=  5.3D-26,  2.0D-26,  2.6D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4     -5.711155  1 Au s                115     -5.711155  2 Au s          
-     3      5.371917  1 Au s                114      5.371917  2 Au s          
+     4     -5.711153  1 Au s                115     -5.711153  2 Au s          
+     3      5.371914  1 Au s                114      5.371914  2 Au s          
      5      4.339772  1 Au s                116      4.339772  2 Au s          
      6     -2.907237  1 Au s                117     -2.907237  2 Au s          
-     2     -2.335162  1 Au s                113     -2.335162  2 Au s          
+     2     -2.335160  1 Au s                113     -2.335160  2 Au s          
 
- Vector  220  Occ=0.000000D+00  E= 3.004249D+04  Symmetry=a2u
-              MO Center= -3.5D-26,  1.1D-26, -1.1D-09, r^2= 1.6D+00
+ Vector  220  Occ=0.000000D+00  E= 3.004248D+04  Symmetry=a2u
+              MO Center= -3.7D-25,  3.1D-25, -2.0D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4     -5.711341  1 Au s                115      5.711341  2 Au s          
-     3      5.371990  1 Au s                114     -5.371990  2 Au s          
+     4     -5.711340  1 Au s                115      5.711340  2 Au s          
+     3      5.371988  1 Au s                114     -5.371988  2 Au s          
      5      4.340102  1 Au s                116     -4.340102  2 Au s          
      6     -2.907749  1 Au s                117      2.907749  2 Au s          
-     2     -2.335174  1 Au s                113      2.335174  2 Au s          
+     2     -2.335172  1 Au s                113      2.335172  2 Au s          
 
- Vector  221  Occ=0.000000D+00  E= 8.798141D+04  Symmetry=a1g
-              MO Center=  2.1D-27, -3.9D-27, -8.1D-16, r^2= 1.6D+00
+ Vector  221  Occ=0.000000D+00  E= 8.798102D+04  Symmetry=a1g
+              MO Center= -1.1D-25,  6.9D-27, -4.8D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      4.068224  1 Au s                114      4.068224  2 Au s          
-     4     -3.363891  1 Au s                115     -3.363891  2 Au s          
-     2     -3.257351  1 Au s                113     -3.257351  2 Au s          
+     3      4.068227  1 Au s                114      4.068227  2 Au s          
+     4     -3.363892  1 Au s                115     -3.363892  2 Au s          
+     2     -3.257353  1 Au s                113     -3.257353  2 Au s          
      5      2.370321  1 Au s                116      2.370321  2 Au s          
      6     -1.580502  1 Au s                117     -1.580502  2 Au s          
 
- Vector  222  Occ=0.000000D+00  E= 8.798155D+04  Symmetry=a2u
-              MO Center=  1.4D-27,  5.5D-27, -2.1D-15, r^2= 1.6D+00
+ Vector  222  Occ=0.000000D+00  E= 8.798117D+04  Symmetry=a2u
+              MO Center=  5.5D-26,  1.6D-26, -4.2D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      4.068280  1 Au s                114     -4.068280  2 Au s          
-     4     -3.364000  1 Au s                115      3.364000  2 Au s          
-     2     -3.257369  1 Au s                113      3.257369  2 Au s          
+     3      4.068283  1 Au s                114     -4.068283  2 Au s          
+     4     -3.364001  1 Au s                115      3.364001  2 Au s          
+     2     -3.257371  1 Au s                113      3.257371  2 Au s          
      5      2.370500  1 Au s                116     -2.370500  2 Au s          
      6     -1.580779  1 Au s                117      1.580779  2 Au s          
 
@@ -2894,19 +2935,22 @@ task dft
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -79.000000    -79.000000    158.000000
 
-     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     -0.000000     -0.000000     -0.000000      0.000000
 
-     2   2 0 0    -40.562678    -20.281339    -20.281339      0.000000
+     2   2 0 0    -40.562677    -20.281339    -20.281339      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    -40.562678    -20.281339    -20.281339      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -40.562677    -20.281339    -20.281339      0.000000
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -34.390312   -457.998407   -457.998407    881.606502
+     2   0 0 2    -34.390314   -457.998408   -457.998408    881.606502
 
 
- Task  times  cpu:      271.2s     wall:      271.2s
+ Parallel integral file used     497 records with       0 large values
+
+
+ Task  times  cpu:      102.1s     wall:      102.1s
 
 
                                 NWChem Input Module
@@ -2919,24 +2963,18 @@ task dft
 
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 66, address 0x7fb0e2c02718:
-	type of elements:		double precision
-	number of elements:		33554432
-	address of client space:	0x7fb0e2c02780
-	index for client space:		17549118067393
-	total number of bytes:		268435568
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        20	        64
-	current total bytes		 268435568	         0
-	maximum total bytes		 271003688	  32810136
-	maximum total K-bytes		    271004	     32811
-	maximum total M-bytes		       272	        33
+	current number of blocks	         0	         0
+	maximum number of blocks	        19	        60
+	current total bytes		         0	         0
+	maximum total bytes		 413807272	  32238904
+	maximum total K-bytes		    413808	     32239
+	maximum total M-bytes		       414	        33
 
 
                                      CITATION
@@ -2972,24 +3010,24 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:      271.3s     wall:      271.3s
+ Total times  cpu:      102.6s     wall:      102.6s
diff --git a/QA/tests/back_to_atguess/back_to_atguess.nw b/QA/tests/back_to_atguess/back_to_atguess.nw
new file mode 100644
index 0000000000..b4ba9e9947
--- /dev/null
+++ b/QA/tests/back_to_atguess/back_to_atguess.nw
@@ -0,0 +1,41 @@
+#
+# $Id$
+#
+
+title "Water geometry optimization in cc-pvdz basis set"
+
+start h2o
+
+geometry autosym
+  O    0.0    1.0    -0.02
+  H   -0.74   1.0    -0.76
+  H    0.74   1.0    -0.76
+  O    0.0    0.0    -0.02
+  H   -0.74   0.0    -0.76
+  H    0.74   0.0    -0.76
+end
+
+basis
+  H library cc-pvdz
+  O library cc-pvdz
+end
+
+driver
+  clear
+end
+
+scf; print low; end
+
+dft
+ direct
+ vectors input hcore
+ maxiter 1
+end
+task dft ignore
+
+set back_to_atguess 2
+dft
+ maxiter 99
+end
+task dft
+
diff --git a/QA/tests/back_to_atguess/back_to_atguess.out b/QA/tests/back_to_atguess/back_to_atguess.out
new file mode 100644
index 0000000000..9c9e73e2e6
--- /dev/null
+++ b/QA/tests/back_to_atguess/back_to_atguess.out
@@ -0,0 +1,1781 @@
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/back_to_atguess/back_to_atguess.nw
+  NWChem w/ OpenMP: maximum threads =    1
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Sun Mar 12 10:42:10 2023
+
+    compiled        = Sun_Mar_12_10:40:10_2023
+    source          = /Users/edo/nwchem/nwchem
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-281-gfc68f23aaa
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem/QA/tests/back_to_atguess/back_to_atguess.nw
+    prefix          = h2o.
+    data base       = ./h2o.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                 Water geometry optimization in cc-pvdz basis set
+                 ------------------------------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2V symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.50000000     0.14800000
+    2 H                    1.0000    -0.74000000     0.50000000    -0.59200000
+    3 H                    1.0000     0.74000000     0.50000000    -0.59200000
+    4 O                    8.0000     0.00000000    -0.50000000     0.14800000
+    5 H                    1.0000    -0.74000000    -0.50000000    -0.59200000
+    6 H                    1.0000     0.74000000    -0.50000000    -0.59200000
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)      64.1130171102
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+
+      Symmetry unique atoms
+
+     1    2
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.04652
+    2 Stretch                  1     3                       1.04652
+    3 Stretch                  1     4                       1.00000
+    4 Stretch                  4     5                       1.04652
+    5 Stretch                  4     6                       1.04652
+    6 Bend                     1     4     5                90.00000
+    7 Bend                     1     4     6                90.00000
+    8 Bend                     2     1     3                90.00000
+    9 Bend                     2     1     4                90.00000
+   10 Bend                     3     1     4                90.00000
+   11 Bend                     5     4     6                90.00000
+   12 Torsion                  2     1     4     5           0.00000
+   13 Torsion                  2     1     4     6          90.00000
+   14 Torsion                  3     1     4     5         -90.00000
+   15 Torsion                  3     1     4     6           0.00000
+
+
+            XYZ format geometry
+            -------------------
+     6
+ geometry
+ O                     0.00000000     0.50000000     0.14800000
+ H                    -0.74000000     0.50000000    -0.59200000
+ H                     0.74000000     0.50000000    -0.59200000
+ O                     0.00000000    -0.50000000     0.14800000
+ H                    -0.74000000    -0.50000000    -0.59200000
+ H                     0.74000000    -0.50000000    -0.59200000
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.97763  |     1.04652
+    3 H                |   1 O                |     1.97763  |     1.04652
+    4 O                |   1 O                |     1.88973  |     1.00000
+    5 H                |   4 O                |     1.97763  |     1.04652
+    6 H                |   4 O                |     1.97763  |     1.04652
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          5
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |    90.00
+    2 H                |   1 O                |   4 O                |    90.00
+    3 H                |   1 O                |   4 O                |    90.00
+    1 O                |   4 O                |   5 H                |    90.00
+    1 O                |   4 O                |   6 H                |    90.00
+    5 H                |   4 O                |   6 H                |    90.00
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          6
+ ==============================================================================
+
+
+
+                      Basis "ao basis" -> "" (cartesian)
+                      -----
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+
+  2 S  1.22000000E-01  1.000000
+
+  3 P  7.27000000E-01  1.000000
+
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.17200000E+04  0.000710
+  1 S  1.75900000E+03  0.005470
+  1 S  4.00800000E+02  0.027837
+  1 S  1.13700000E+02  0.104800
+  1 S  3.70300000E+01  0.283062
+  1 S  1.32700000E+01  0.448719
+  1 S  5.02500000E+00  0.270952
+  1 S  1.01300000E+00  0.015458
+
+  2 S  1.17200000E+04 -0.000160
+  2 S  1.75900000E+03 -0.001263
+  2 S  4.00800000E+02 -0.006267
+  2 S  1.13700000E+02 -0.025716
+  2 S  3.70300000E+01 -0.070924
+  2 S  1.32700000E+01 -0.165411
+  2 S  5.02500000E+00 -0.116955
+  2 S  1.01300000E+00  0.557368
+
+  3 S  3.02300000E-01  1.000000
+
+  4 P  1.77000000E+01  0.043018
+  4 P  3.85400000E+00  0.228913
+  4 P  1.04600000E+00  0.508728
+
+  5 P  2.75300000E-01  1.000000
+
+  6 D  1.18500000E+00  1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                          cc-pvdz                  3        5   2s1p
+ O                          cc-pvdz                  6       15   3s2p1d
+
+
+
+  Deleted DRIVER restart files 
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                 Water geometry optimization in cc-pvdz basis set
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                          cc-pvdz                  3        5   2s1p
+ O                          cc-pvdz                  6       15   3s2p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         16
+        a2          9
+        b1          9
+        b2         16
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:   1
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    50
+                     number of shells:    24
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+                      VWN V Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           6.0       434
+          H                   0.35       45           7.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    94
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters          1 iters             1 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      64.113017
+ 1-e energy   =       0.000000
+ 2-e energy   =       0.000000
+ HOMO         =     -12.801444
+ LUMO         =      -9.691671
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 b2          2 a1          3 a1          4 b2          5 a1      
+     6 b1          7 a2          8 b2          9 b2         10 a1      
+    11 a1         12 b1         13 b1         14 a1         15 a1      
+    16 a2         17 b2         18 b2         19 a1         20 b1      
+
+  WARNING: movecs_in_org=hcore not equal to movecs_in=./h2o.movecs
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  20
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -129.0729671889 -1.93D+02  1.16D+00  1.84D+02     0.2
+
+      Calculation failed to converge
+      ------------------------------
+
+
+
+         Total DFT energy =     -129.072967188922
+      One electron energy =     -369.983932634354
+           Coulomb energy =      201.389430147576
+    Exchange-Corr. energy =      -24.591481812349
+ Nuclear repulsion energy =       64.113017110205
+
+ Numeric. integr. density =       19.999988241702
+
+     Total iterative time =      0.1s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                3.0          3.0
+                     a2                2.0          2.0
+                     b1                2.0          2.0
+                     b2                3.0          3.0
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.329816D+01  Symmetry=a1
+              MO Center=  1.7D-17, -3.5D-11,  1.5D-01, r^2= 2.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.716215  1 O  s                 26      0.716215  4 O  s          
+     2      0.043512  1 O  s                 27      0.043512  4 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-1.329761D+01  Symmetry=b2
+              MO Center= -5.7D-18,  3.5D-11,  1.5D-01, r^2= 2.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.713752  1 O  s                 26     -0.713752  4 O  s          
+     3      0.057654  1 O  s                 28     -0.057654  4 O  s          
+     2      0.040237  1 O  s                 27     -0.040237  4 O  s          
+    13     -0.028728  1 O  dyy               38      0.028728  4 O  dyy        
+
+ Vector    3  Occ=2.000000D+00  E=-3.012252D-01  Symmetry=a1
+              MO Center=  7.9D-19, -8.4D-18, -7.9D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.240635  2 H  s                 21     -0.240635  3 H  s          
+    41     -0.240635  5 H  s                 46     -0.240635  6 H  s          
+     3      0.228664  1 O  s                 28      0.228664  4 O  s          
+    17     -0.199862  2 H  s                 22     -0.199862  3 H  s          
+    42     -0.199862  5 H  s                 47     -0.199862  6 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-1.601251D-01  Symmetry=b1
+              MO Center=  1.3D-17,  5.1D-17, -7.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.388328  2 H  s                 22     -0.388328  3 H  s          
+    42      0.388328  5 H  s                 47     -0.388328  6 H  s          
+    16      0.254457  2 H  s                 21     -0.254457  3 H  s          
+    41      0.254457  5 H  s                 46     -0.254457  6 H  s          
+     7      0.111591  1 O  px                32      0.111591  4 O  px         
+
+ Vector    5  Occ=2.000000D+00  E=-2.201660D-03  Symmetry=b2
+              MO Center= -9.2D-19,  4.5D-16, -7.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.849793  2 H  s                 22      0.849793  3 H  s          
+    42     -0.849793  5 H  s                 47     -0.849793  6 H  s          
+    16      0.182572  2 H  s                 21      0.182572  3 H  s          
+    41     -0.182572  5 H  s                 46     -0.182572  6 H  s          
+     8     -0.171649  1 O  py                33     -0.171649  4 O  py         
+
+ Vector    6  Occ=2.000000D+00  E= 1.434336D-01  Symmetry=a2
+              MO Center= -4.8D-16, -4.0D-16, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.694077  2 H  s                 22     -1.694077  3 H  s          
+    42     -1.694077  5 H  s                 47      1.694077  6 H  s          
+     7      0.235427  1 O  px                32     -0.235427  4 O  px         
+    16      0.201347  2 H  s                 21     -0.201347  3 H  s          
+    41     -0.201347  5 H  s                 46      0.201347  6 H  s          
+
+ Vector    7  Occ=2.000000D+00  E= 3.289230D-01  Symmetry=a1
+              MO Center= -2.9D-14, -5.0D-16, -8.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.799955  1 O  s                 28      0.799955  4 O  s          
+    17     -0.543334  2 H  s                 22     -0.543334  3 H  s          
+    42     -0.543334  5 H  s                 47     -0.543334  6 H  s          
+    16      0.373539  2 H  s                 21      0.373539  3 H  s          
+    41      0.373539  5 H  s                 46      0.373539  6 H  s          
+
+ Vector    8  Occ=2.000000D+00  E= 3.851558D-01  Symmetry=b1
+              MO Center=  2.9D-14, -3.1D-16, -7.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.870314  2 H  s                 22     -0.870314  3 H  s          
+    42      0.870314  5 H  s                 47     -0.870314  6 H  s          
+    16     -0.457973  2 H  s                 21      0.457973  3 H  s          
+    41     -0.457973  5 H  s                 46      0.457973  6 H  s          
+     7      0.315072  1 O  px                32      0.315072  4 O  px         
+
+ Vector    9  Occ=2.000000D+00  E= 5.034197D-01  Symmetry=b2
+              MO Center=  3.7D-15, -1.8D-16, -7.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.219414  2 H  s                 22      1.219414  3 H  s          
+    42     -1.219414  5 H  s                 47     -1.219414  6 H  s          
+     3     -0.473486  1 O  s                 28      0.473486  4 O  s          
+     8     -0.444330  1 O  py                33     -0.444330  4 O  py         
+     9      0.410738  1 O  pz                34     -0.410738  4 O  pz         
+
+ Vector   10  Occ=2.000000D+00  E= 6.289321D-01  Symmetry=a2
+              MO Center= -4.3D-15,  4.7D-16, -6.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.837231  2 H  s                 22     -1.837231  3 H  s          
+    42     -1.837231  5 H  s                 47      1.837231  6 H  s          
+     7      0.542294  1 O  px                32     -0.542294  4 O  px         
+    16     -0.529704  2 H  s                 21      0.529704  3 H  s          
+    41      0.529704  5 H  s                 46     -0.529704  6 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 6.658653D-01  Symmetry=a1
+              MO Center= -1.2D-17,  1.7D-16,  1.1D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.638552  1 O  s                 28      0.638552  4 O  s          
+     8      0.507180  1 O  py                33     -0.507180  4 O  py         
+     1     -0.122498  1 O  s                 26     -0.122498  4 O  s          
+     9      0.118569  1 O  pz                34      0.118569  4 O  pz         
+    20      0.112039  2 H  pz                25      0.112039  3 H  pz         
+
+ Vector   12  Occ=0.000000D+00  E= 7.213683D-01  Symmetry=b2
+              MO Center=  1.6D-15, -1.8D-15,  2.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.154038  1 O  s                 28     -2.154038  4 O  s          
+     8     -1.883289  1 O  py                33     -1.883289  4 O  py         
+     9     -0.354558  1 O  pz                34      0.354558  4 O  pz         
+    17      0.295367  2 H  s                 22      0.295367  3 H  s          
+    42     -0.295367  5 H  s                 47     -0.295367  6 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 8.839940D-01  Symmetry=a1
+              MO Center=  1.3D-17, -8.0D-16, -3.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.333002  1 O  pz                34      0.333002  4 O  pz         
+    18     -0.247514  2 H  px                23      0.247514  3 H  px         
+    43     -0.247514  5 H  px                48      0.247514  6 H  px         
+    16      0.241422  2 H  s                 21      0.241422  3 H  s          
+    41      0.241422  5 H  s                 46      0.241422  6 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 1.003322D+00  Symmetry=b1
+              MO Center= -1.4D-16, -4.3D-16,  4.8D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.590268  1 O  px                32      0.590268  4 O  px         
+    16      0.240591  2 H  s                 21     -0.240591  3 H  s          
+    41      0.240591  5 H  s                 46     -0.240591  6 H  s          
+    20     -0.156428  2 H  pz                25      0.156428  3 H  pz         
+    45     -0.156428  5 H  pz                50      0.156428  6 H  pz         
+
+ Vector   15  Occ=0.000000D+00  E= 1.141704D+00  Symmetry=a1
+              MO Center= -6.1D-17, -3.8D-16,  6.1D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.516045  1 O  pz                34      0.516045  4 O  pz         
+     3     -0.341909  1 O  s                 28     -0.341909  4 O  s          
+     8     -0.323818  1 O  py                33      0.323818  4 O  py         
+    18      0.317581  2 H  px                23     -0.317581  3 H  px         
+    43      0.317581  5 H  px                48     -0.317581  6 H  px         
+
+ Vector   16  Occ=0.000000D+00  E= 1.246839D+00  Symmetry=b2
+              MO Center= -1.3D-14, -2.0D-15,  3.0D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.196375  1 O  pz                34     -1.196375  4 O  pz         
+     3      0.777401  1 O  s                 28     -0.777401  4 O  s          
+     8     -0.772762  1 O  py                33     -0.772762  4 O  py         
+    16      0.481390  2 H  s                 21      0.481390  3 H  s          
+    41     -0.481390  5 H  s                 46     -0.481390  6 H  s          
+
+ Vector   17  Occ=0.000000D+00  E= 1.262892D+00  Symmetry=a2
+              MO Center=  1.1D-14, -1.2D-16,  1.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.446031  1 O  px                32     -1.446031  4 O  px         
+    16      0.448476  2 H  s                 21     -0.448476  3 H  s          
+    41     -0.448476  5 H  s                 46      0.448476  6 H  s          
+    17      0.363252  2 H  s                 22     -0.363252  3 H  s          
+    42     -0.363252  5 H  s                 47      0.363252  6 H  s          
+
+ Vector   18  Occ=0.000000D+00  E= 1.407122D+00  Symmetry=a1
+              MO Center= -1.2D-15, -2.3D-15, -2.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.451791  1 O  py                33     -0.451791  4 O  py         
+    20     -0.372652  2 H  pz                25     -0.372652  3 H  pz         
+    45     -0.372652  5 H  pz                50     -0.372652  6 H  pz         
+     3      0.359033  1 O  s                 28      0.359033  4 O  s          
+     9      0.287602  1 O  pz                34      0.287602  4 O  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.549495D+00  Symmetry=b1
+              MO Center= -3.4D-15,  2.9D-15, -5.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.372707  2 H  py                24     -0.372707  3 H  py         
+    44     -0.372707  5 H  py                49      0.372707  6 H  py         
+    18      0.249695  2 H  px                23      0.249695  3 H  px         
+    43      0.249695  5 H  px                48      0.249695  6 H  px         
+    20     -0.160179  2 H  pz                25      0.160179  3 H  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.583125D+00  Symmetry=b2
+              MO Center=  5.0D-17,  1.4D-15, -1.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.998579  1 O  s                 28     -2.998579  4 O  s          
+     8     -1.979051  1 O  py                33     -1.979051  4 O  py         
+     9      0.598151  1 O  pz                34     -0.598151  4 O  pz         
+    17      0.515426  2 H  s                 22      0.515426  3 H  s          
+    42     -0.515426  5 H  s                 47     -0.515426  6 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.714240D+00  Symmetry=a1
+              MO Center=  4.2D-15,  3.0D-16, -2.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.579253  1 O  py                33     -0.579253  4 O  py         
+    19     -0.453099  2 H  py                24     -0.453099  3 H  py         
+    44      0.453099  5 H  py                49      0.453099  6 H  py         
+    16     -0.247879  2 H  s                 21     -0.247879  3 H  s          
+    41     -0.247879  5 H  s                 46     -0.247879  6 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 1.720962D+00  Symmetry=b2
+              MO Center= -1.1D-16,  4.2D-15, -2.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.526954  1 O  s                 28     -2.526954  4 O  s          
+     8     -1.495399  1 O  py                33     -1.495399  4 O  py         
+     9     -0.695809  1 O  pz                34      0.695809  4 O  pz         
+    16     -0.426719  2 H  s                 20      0.428062  2 H  pz         
+    21     -0.426719  3 H  s                 25      0.428062  3 H  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 1.723051D+00  Symmetry=b1
+              MO Center= -3.5D-16,  3.4D-16, -2.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.638855  1 O  px                32      0.638855  4 O  px         
+    16      0.413462  2 H  s                 21     -0.413462  3 H  s          
+    41      0.413462  5 H  s                 46     -0.413462  6 H  s          
+    20      0.406152  2 H  pz                25     -0.406152  3 H  pz         
+    45      0.406152  5 H  pz                50     -0.406152  6 H  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 1.872792D+00  Symmetry=b1
+              MO Center=  8.9D-16, -4.2D-16, -4.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.612636  1 O  px                32      0.612636  4 O  px         
+    18      0.479458  2 H  px                23      0.479458  3 H  px         
+    43      0.479458  5 H  px                48      0.479458  6 H  px         
+    17      0.421388  2 H  s                 22     -0.421388  3 H  s          
+    42      0.421388  5 H  s                 47     -0.421388  6 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 2.118613D+00  Symmetry=a2
+              MO Center= -1.7D-14, -2.4D-15, -4.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.166046  1 O  px                32     -1.166046  4 O  px         
+    20      0.655291  2 H  pz                25     -0.655291  3 H  pz         
+    45     -0.655291  5 H  pz                50      0.655291  6 H  pz         
+    17      0.403341  2 H  s                 22     -0.403341  3 H  s          
+    42     -0.403341  5 H  s                 47      0.403341  6 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.177114D+00  Symmetry=a2
+              MO Center= -3.9D-14, -4.4D-16, -5.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.733875  1 O  px                32     -0.733875  4 O  px         
+    18      0.643868  2 H  px                23      0.643868  3 H  px         
+    43     -0.643868  5 H  px                48     -0.643868  6 H  px         
+    17      0.581817  2 H  s                 22     -0.581817  3 H  s          
+    42     -0.581817  5 H  s                 47      0.581817  6 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 2.258863D+00  Symmetry=b2
+              MO Center=  5.4D-14, -8.6D-16, -7.8D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.822537  1 O  s                 28     -3.822537  4 O  s          
+     8     -1.357160  1 O  py                33     -1.357160  4 O  py         
+     9     -1.120596  1 O  pz                34      1.120596  4 O  pz         
+    16     -0.843418  2 H  s                 21     -0.843418  3 H  s          
+    41      0.843418  5 H  s                 46      0.843418  6 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 2.322741D+00  Symmetry=a1
+              MO Center= -1.3D-17, -6.8D-16,  1.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.959111  1 O  s                 28      0.959111  4 O  s          
+     9     -0.876322  1 O  pz                34     -0.876322  4 O  pz         
+    16     -0.765636  2 H  s                 21     -0.765636  3 H  s          
+    41     -0.765636  5 H  s                 46     -0.765636  6 H  s          
+    18     -0.401110  2 H  px                23      0.401110  3 H  px         
+
+ Vector   29  Occ=0.000000D+00  E= 2.621695D+00  Symmetry=a2
+              MO Center=  6.8D-16, -3.4D-16, -5.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.967109  2 H  py                24     -0.967109  3 H  py         
+    44      0.967109  5 H  py                49     -0.967109  6 H  py         
+    16     -0.679966  2 H  s                 21      0.679966  3 H  s          
+    41      0.679966  5 H  s                 46     -0.679966  6 H  s          
+    17     -0.447026  2 H  s                 22      0.447026  3 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 2.658544D+00  Symmetry=b2
+              MO Center= -2.2D-15,  6.0D-15, -4.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.011024  2 H  py                24      1.011024  3 H  py         
+    44      1.011024  5 H  py                49      1.011024  6 H  py         
+     9      0.671656  1 O  pz                34     -0.671656  4 O  pz         
+     8     -0.551342  1 O  py                33     -0.551342  4 O  py         
+     3      0.531162  1 O  s                 28     -0.531162  4 O  s          
+
+ Vector   31  Occ=0.000000D+00  E= 2.872014D+00  Symmetry=a1
+              MO Center= -2.1D-15,  5.7D-14,  3.7D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.613388  1 O  s                 28      1.613388  4 O  s          
+     2     -0.730399  1 O  s                 27     -0.730399  4 O  s          
+     9     -0.585994  1 O  pz                34     -0.585994  4 O  pz         
+     5     -0.579203  1 O  py                30      0.579203  4 O  py         
+    16     -0.461247  2 H  s                 21     -0.461247  3 H  s          
+
+ Vector   32  Occ=0.000000D+00  E= 3.329895D+00  Symmetry=a1
+              MO Center= -3.0D-17, -5.2D-17, -1.4D-02, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.482269  1 O  s                 28      1.482269  4 O  s          
+     2     -0.840671  1 O  s                 27     -0.840671  4 O  s          
+     9     -0.741760  1 O  pz                34     -0.741760  4 O  pz         
+    16     -0.593328  2 H  s                 21     -0.593328  3 H  s          
+    41     -0.593328  5 H  s                 46     -0.593328  6 H  s          
+
+ Vector   33  Occ=0.000000D+00  E= 3.443687D+00  Symmetry=b2
+              MO Center= -4.3D-15, -7.9D-14, -5.4D-03, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      4.435278  1 O  s                 28     -4.435278  4 O  s          
+     9     -1.264144  1 O  pz                34      1.264144  4 O  pz         
+     8     -1.119860  1 O  py                33     -1.119860  4 O  py         
+     2     -0.963579  1 O  s                 27      0.963579  4 O  s          
+     1     -0.556065  1 O  s                 13     -0.555337  1 O  dyy        
+
+ Vector   34  Occ=0.000000D+00  E= 3.533134D+00  Symmetry=b1
+              MO Center=  1.5D-15, -1.8D-16,  1.1D-01, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847140  1 O  px                29      0.847140  4 O  px         
+     7     -0.333953  1 O  px                32     -0.333953  4 O  px         
+    18      0.199356  2 H  px                23      0.199356  3 H  px         
+    43      0.199356  5 H  px                48      0.199356  6 H  px         
+    20      0.124993  2 H  pz                25     -0.124993  3 H  pz         
+
+ Vector   35  Occ=0.000000D+00  E= 3.680269D+00  Symmetry=a1
+              MO Center=  1.0D-16,  2.8D-13,  1.1D-01, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.665868  1 O  s                 28      1.665868  4 O  s          
+     6     -0.719539  1 O  pz                31     -0.719539  4 O  pz         
+    16     -0.673132  2 H  s                 21     -0.673132  3 H  s          
+    41     -0.673132  5 H  s                 46     -0.673132  6 H  s          
+     2     -0.626790  1 O  s                 27     -0.626790  4 O  s          
+
+ Vector   36  Occ=0.000000D+00  E= 3.754215D+00  Symmetry=a2
+              MO Center= -1.1D-14,  9.6D-16,  5.4D-02, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.824789  1 O  px                29     -0.824789  4 O  px         
+     7     -0.543501  1 O  px                32      0.543501  4 O  px         
+    11      0.403080  1 O  dxy               36      0.403080  4 O  dxy        
+    18      0.285946  2 H  px                23      0.285946  3 H  px         
+    43     -0.285946  5 H  px                48     -0.285946  6 H  px         
+
+ Vector   37  Occ=0.000000D+00  E= 3.831462D+00  Symmetry=b2
+              MO Center=  1.7D-14, -2.6D-13,  2.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      6.677555  1 O  s                 28     -6.677555  4 O  s          
+     8     -2.387848  1 O  py                33     -2.387848  4 O  py         
+     2     -1.229932  1 O  s                 27      1.229932  4 O  s          
+     1     -0.656589  1 O  s                 26      0.656589  4 O  s          
+    16     -0.569060  2 H  s                 21     -0.569060  3 H  s          
+
+ Vector   38  Occ=0.000000D+00  E= 4.114131D+00  Symmetry=b2
+              MO Center= -3.0D-15, -5.0D-15, -8.5D-02, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.573136  2 H  s                 21      0.573136  3 H  s          
+    41     -0.573136  5 H  s                 46     -0.573136  6 H  s          
+     6      0.502589  1 O  pz                31     -0.502589  4 O  pz         
+     3     -0.489945  1 O  s                 28      0.489945  4 O  s          
+    13      0.461465  1 O  dyy               38     -0.461465  4 O  dyy        
+
+ Vector   39  Occ=0.000000D+00  E= 4.386514D+00  Symmetry=a1
+              MO Center= -9.6D-16,  8.1D-16,  1.6D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.600507  1 O  dxx               35      0.600507  4 O  dxx        
+    15     -0.538546  1 O  dzz               40     -0.538546  4 O  dzz        
+    14      0.427740  1 O  dyz               39     -0.427740  4 O  dyz        
+     9      0.204309  1 O  pz                34      0.204309  4 O  pz         
+     3     -0.201073  1 O  s                 28     -0.201073  4 O  s          
+
+ Vector   40  Occ=0.000000D+00  E= 4.397423D+00  Symmetry=b1
+              MO Center=  1.2D-15,  2.1D-15,  1.4D-01, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.091747  1 O  dxy               36     -1.091747  4 O  dxy        
+    19      0.128859  2 H  py                24     -0.128859  3 H  py         
+    44     -0.128859  5 H  py                49      0.128859  6 H  py         
+     4      0.116356  1 O  px                29      0.116356  4 O  px         
+    12     -0.104384  1 O  dxz               37     -0.104384  4 O  dxz        
+
+ Vector   41  Occ=0.000000D+00  E= 4.506344D+00  Symmetry=a1
+              MO Center=  2.3D-16,  5.3D-15,  1.0D-01, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.996384  1 O  dyz               39     -0.996384  4 O  dyz        
+     3      0.759363  1 O  s                 28      0.759363  4 O  s          
+     9     -0.398385  1 O  pz                34     -0.398385  4 O  pz         
+     2     -0.374081  1 O  s                 27     -0.374081  4 O  s          
+    16     -0.326891  2 H  s                 21     -0.326891  3 H  s          
+
+ Vector   42  Occ=0.000000D+00  E= 4.863319D+00  Symmetry=b2
+              MO Center= -1.0D-16,  1.1D-15,  1.5D-01, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.845108  1 O  s                 28     -0.845108  4 O  s          
+    10     -0.726025  1 O  dxx               35      0.726025  4 O  dxx        
+    15      0.670223  1 O  dzz               40     -0.670223  4 O  dzz        
+     9     -0.348014  1 O  pz                34      0.348014  4 O  pz         
+     8     -0.267548  1 O  py                33     -0.267548  4 O  py         
+
+ Vector   43  Occ=0.000000D+00  E= 5.145967D+00  Symmetry=b1
+              MO Center= -9.4D-16, -9.0D-15,  1.1D-01, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.532803  1 O  dxz               37      1.532803  4 O  dxz        
+     7     -0.474430  1 O  px                32     -0.474430  4 O  px         
+    16     -0.443658  2 H  s                 21      0.443658  3 H  s          
+    41     -0.443658  5 H  s                 46      0.443658  6 H  s          
+    20     -0.309748  2 H  pz                25      0.309748  3 H  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 5.424977D+00  Symmetry=a2
+              MO Center=  1.0D-16,  3.7D-15,  1.4D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.544963  1 O  dxz               37     -1.544963  4 O  dxz        
+    11     -0.565235  1 O  dxy               36     -0.565235  4 O  dxy        
+     7     -0.508328  1 O  px                32      0.508328  4 O  px         
+    16     -0.453526  2 H  s                 21      0.453526  3 H  s          
+    41      0.453526  5 H  s                 46     -0.453526  6 H  s          
+
+ Vector   45  Occ=0.000000D+00  E= 5.545645D+00  Symmetry=a1
+              MO Center=  3.4D-17, -2.8D-15,  1.6D-01, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     -0.612880  1 O  dyy               38     -0.612880  4 O  dyy        
+    15      0.581324  1 O  dzz               40      0.581324  4 O  dzz        
+    10      0.564640  1 O  dxx               35      0.564640  4 O  dxx        
+     8      0.369309  1 O  py                33     -0.369309  4 O  py         
+     5     -0.202641  1 O  py                30      0.202641  4 O  py         
+
+ Vector   46  Occ=0.000000D+00  E= 5.725086D+00  Symmetry=b2
+              MO Center=  1.8D-15, -8.0D-16,  1.7D-01, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.701101  1 O  dyz               39      1.701101  4 O  dyz        
+     3      1.142538  1 O  s                 28     -1.142538  4 O  s          
+     8     -0.432971  1 O  py                33     -0.432971  4 O  py         
+     9     -0.430034  1 O  pz                34      0.430034  4 O  pz         
+     6     -0.358741  1 O  pz                31      0.358741  4 O  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 5.754913D+00  Symmetry=a2
+              MO Center=  1.1D-15,  2.1D-15,  1.2D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.627691  1 O  dxy               36      1.627691  4 O  dxy        
+     7     -0.572746  1 O  px                32      0.572746  4 O  px         
+    12      0.549705  1 O  dxz               37     -0.549705  4 O  dxz        
+     4     -0.387149  1 O  px                29      0.387149  4 O  px         
+    16     -0.384328  2 H  s                 21      0.384328  3 H  s          
+
+ Vector   48  Occ=0.000000D+00  E= 6.821675D+00  Symmetry=b2
+              MO Center= -1.4D-17,  3.0D-15,  1.5D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.277049  1 O  dyy               38     -1.277049  4 O  dyy        
+     5     -1.109956  1 O  py                30     -1.109956  4 O  py         
+     2      0.490325  1 O  s                 27     -0.490325  4 O  s          
+     8     -0.425813  1 O  py                33     -0.425813  4 O  py         
+     9      0.399530  1 O  pz                34     -0.399530  4 O  pz         
+
+ Vector   49  Occ=0.000000D+00  E= 8.147184D+00  Symmetry=a1
+              MO Center=  6.4D-16,  3.6D-13,  1.4D-01, r^2= 7.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.321007  1 O  s                 27      1.321007  4 O  s          
+     3      1.183578  1 O  s                 28      1.183578  4 O  s          
+    13     -1.049909  1 O  dyy               38     -1.049909  4 O  dyy        
+    10     -0.987604  1 O  dxx               35     -0.987604  4 O  dxx        
+    15     -0.951493  1 O  dzz               40     -0.951493  4 O  dzz        
+
+ Vector   50  Occ=0.000000D+00  E= 8.466780D+00  Symmetry=b2
+              MO Center=  5.1D-17, -3.6D-13,  1.6D-01, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      4.034513  1 O  s                 28     -4.034513  4 O  s          
+    13     -1.320345  1 O  dyy               38      1.320345  4 O  dyy        
+    10     -1.198298  1 O  dxx               35      1.198298  4 O  dxx        
+     8     -1.154500  1 O  py                15     -1.150950  1 O  dzz        
+    33     -1.154500  4 O  py                40      1.150950  4 O  dzz        
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.12317796
+
+ moments of inertia (a.u.)
+ ------------------
+          39.159445893898           0.000000000000           0.000000000000
+           0.000000000000          14.884278749696           0.000000000000
+           0.000000000000           0.000000000000          40.041700909395
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -10.000000    -10.000000     20.000000
+
+     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     21.522728     10.761364     10.761364      0.000000
+
+     2   2 0 0    -73.898691    -40.860375    -40.860375      7.822059
+     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    -47.902293    -32.878807    -32.878807     17.855322
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -52.123141    -29.190394    -29.190394      6.257647
+
+  !! warning: dft energy failed
+
+ Task  times  cpu:        0.2s     wall:        0.2s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                 Water geometry optimization in cc-pvdz basis set
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                          cc-pvdz                  3        5   2s1p
+ O                          cc-pvdz                  6       15   3s2p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         16
+        a2          9
+        b1          9
+        b2         16
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  99
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    50
+                     number of shells:    24
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+                      VWN V Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           6.0       434
+          H                   0.35       45           7.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    94
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         99 iters            99 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Water geometry optimization in cc-pvdz basis set
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 b2          3 a1          4 b1          5 b2      
+     6 a2          7 a1          8 b1          9 b2         10 a2      
+    11 a1         12 b2         13 a1         14 b1         15 a1      
+    16 b2         17 a2         18 a1         19 b1         20 b2      
+
+   Time after variat. SCF:      0.3
+   Time prior to 1st pass:      0.3
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  20
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -119.6163456654 -1.84D+02  1.15D+00  9.58D+01     0.4
+ d= 0,ls=0.0,diis     2   -135.1164245489 -1.55D+01  1.89D-01  1.22D+02     0.5
+ d= 0,ls=0.0,diis     3   -145.7609226889 -1.06D+01  1.99D-01  3.84D+01     0.6
+  restart from atomic guess
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+  integer size is                     8
+  logical size is                     8
+ Sum of atomic energies:        -151.52445821
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -154.391378
+ 1-e energy   =    -333.998484
+ 2-e energy   =     115.494090
+ HOMO         =      -0.118057
+ LUMO         =      -0.041706
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 b2          3 a1          4 b2          5 b1      
+     6 a1          7 a1          8 a2          9 b2         10 a1      
+    11 b1         12 b2         13 a2         14 b1         15 a1      
+    16 b2         17 a2         18 a1         19 b2         20 a1      
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs
+   Time after variat. SCF:      0.6
+   Time prior to 1st pass:      0.6
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  20
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -150.9293662735 -5.17D+00  1.85D-02  1.02D+00     0.7
+ d= 0,ls=0.5,diis     2   -150.8862569730  4.31D-02  4.62D-03  9.81D-01     0.8
+ d= 0,ls=0.5,diis     3   -150.9312317487 -4.50D-02  4.64D-03  4.55D-01     0.9
+ d= 0,ls=0.5,diis     4   -150.9620263380 -3.08D-02  3.70D-03  1.19D-01     1.0
+ d= 0,ls=0.5,diis     5   -150.9723564057 -1.03D-02  1.97D-03  1.18D-02     1.1
+ d= 0,ls=0.5,diis     6   -150.9737225301 -1.37D-03  8.74D-04  9.27D-04     1.2
+ d= 0,ls=0.5,diis     7   -150.9738790832 -1.57D-04  4.24D-04  1.89D-04     1.3
+ d= 0,ls=0.5,diis     8   -150.9739119119 -3.28D-05  2.25D-04  6.73D-05     1.4
+ d= 0,ls=0.5,diis     9   -150.9739220902 -1.02D-05  1.25D-04  2.17D-05     1.5
+ d= 0,ls=0.5,diis    10   -150.9739254222 -3.33D-06  6.85D-05  5.77D-06     1.6
+ d= 0,ls=0.5,diis    11   -150.9739263782 -9.56D-07  3.82D-05  1.69D-06     1.7
+ d= 0,ls=0.5,diis    12   -150.9739266726 -2.94D-07  2.16D-05  5.23D-07     1.8
+ d= 0,ls=0.5,diis    13   -150.9739267665 -9.39D-08  1.24D-05  1.66D-07     1.9
+ d= 0,ls=0.5,diis    14   -150.9739267972 -3.08D-08  7.13D-06  5.24D-08     2.0
+
+
+         Total DFT energy =     -150.973926807387
+      One electron energy =     -332.839004726102
+           Coulomb energy =      135.628877342074
+    Exchange-Corr. energy =      -17.876816533565
+ Nuclear repulsion energy =       64.113017110205
+
+ Numeric. integr. density =       20.000003262086
+
+     Total iterative time =      1.5s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                5.0          5.0
+                     a2                1.0          1.0
+                     b1                1.0          1.0
+                     b2                3.0          3.0
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.873839D+01  Symmetry=a1
+              MO Center=  4.8D-20, -1.8D-12,  1.5D-01, r^2= 2.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.711196  1 O  s                 26      0.711196  4 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-1.873738D+01  Symmetry=b2
+              MO Center=  7.9D-18,  1.8D-12,  1.5D-01, r^2= 2.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.710455  1 O  s                 26     -0.710455  4 O  s          
+
+ Vector    3  Occ=2.000000D+00  E=-1.516370D+00  Symmetry=a1
+              MO Center=  4.7D-17, -2.3D-16,  5.9D-02, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.312726  1 O  s                 27      0.312726  4 O  s          
+     5     -0.235091  1 O  py                30      0.235091  4 O  py         
+     3      0.144156  1 O  s                 28      0.144156  4 O  s          
+    16      0.064711  2 H  s                 21      0.064711  3 H  s          
+    41      0.064711  5 H  s                 46      0.064711  6 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-7.735255D-01  Symmetry=b1
+              MO Center= -1.2D-14, -5.2D-16, -4.6D-02, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.380563  1 O  px                29      0.380563  4 O  px         
+    16     -0.165416  2 H  s                 21      0.165416  3 H  s          
+    41     -0.165416  5 H  s                 46      0.165416  6 H  s          
+     7      0.140573  1 O  px                32      0.140573  4 O  px         
+    11     -0.067156  1 O  dxy               36      0.067156  4 O  dxy        
+
+ Vector    5  Occ=2.000000D+00  E=-7.704879D-01  Symmetry=b2
+              MO Center= -9.8D-18,  3.6D-16, -3.4D-02, r^2= 9.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.348314  1 O  s                 28     -0.348314  4 O  s          
+     2      0.315592  1 O  s                 27     -0.315592  4 O  s          
+     5      0.158257  1 O  py                30      0.158257  4 O  py         
+    16      0.131431  2 H  s                 21      0.131431  3 H  s          
+    41     -0.131431  5 H  s                 46     -0.131431  6 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-7.646368D-01  Symmetry=a1
+              MO Center=  1.3D-14,  2.8D-18, -7.9D-02, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.344643  1 O  pz                31      0.344643  4 O  pz         
+     5     -0.199877  1 O  py                30      0.199877  4 O  py         
+    16     -0.174862  2 H  s                 21     -0.174862  3 H  s          
+    41     -0.174862  5 H  s                 46     -0.174862  6 H  s          
+     9      0.108812  1 O  pz                34      0.108812  4 O  pz         
+
+ Vector    7  Occ=2.000000D+00  E=-5.462961D-01  Symmetry=a1
+              MO Center= -8.2D-16,  6.4D-16,  2.7D-01, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.398690  1 O  py                30     -0.398690  4 O  py         
+     3      0.262239  1 O  s                 28      0.262239  4 O  s          
+     6      0.198498  1 O  pz                31      0.198498  4 O  pz         
+     8      0.160507  1 O  py                33     -0.160507  4 O  py         
+     9      0.115603  1 O  pz                34      0.115603  4 O  pz         
+
+ Vector    8  Occ=2.000000D+00  E=-3.091475D-01  Symmetry=a2
+              MO Center= -3.7D-16,  8.5D-16, -4.0D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.448389  1 O  px                29     -0.448389  4 O  px         
+     7      0.301415  1 O  px                32     -0.301415  4 O  px         
+    16     -0.212397  2 H  s                 21      0.212397  3 H  s          
+    41      0.212397  5 H  s                 46     -0.212397  6 H  s          
+    17     -0.178005  2 H  s                 22      0.178005  3 H  s          
+
+ Vector    9  Occ=2.000000D+00  E=-2.562105D-01  Symmetry=b2
+              MO Center=  1.3D-15, -3.6D-15,  1.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.452243  1 O  pz                31     -0.452243  4 O  pz         
+     9      0.352991  1 O  pz                34     -0.352991  4 O  pz         
+     3      0.166755  1 O  s                 28     -0.166755  4 O  s          
+    16     -0.164064  2 H  s                 21     -0.164064  3 H  s          
+    41      0.164064  5 H  s                 46      0.164064  6 H  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.523234D-01  Symmetry=a1
+              MO Center= -3.6D-16,  2.3D-15, -6.2D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.490646  1 O  s                 28      0.490646  4 O  s          
+    17     -0.279194  2 H  s                 22     -0.279194  3 H  s          
+    42     -0.279194  5 H  s                 47     -0.279194  6 H  s          
+     6     -0.230193  1 O  pz                31     -0.230193  4 O  pz         
+    16     -0.193304  2 H  s                 21     -0.193304  3 H  s          
+
+ Vector   11  Occ=0.000000D+00  E=-1.357666D-01  Symmetry=b1
+              MO Center=  6.7D-17, -2.0D-18, -5.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.389472  2 H  s                 22     -0.389472  3 H  s          
+    42      0.389472  5 H  s                 47     -0.389472  6 H  s          
+    16      0.293803  2 H  s                 21     -0.293803  3 H  s          
+    41      0.293803  5 H  s                 46     -0.293803  6 H  s          
+     4      0.291588  1 O  px                29      0.291588  4 O  px         
+
+ Vector   12  Occ=0.000000D+00  E= 8.593228D-02  Symmetry=b2
+              MO Center= -9.4D-16,  1.4D-15, -7.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.120691  2 H  s                 22      1.120691  3 H  s          
+    42     -1.120691  5 H  s                 47     -1.120691  6 H  s          
+     3     -0.520234  1 O  s                 28      0.520234  4 O  s          
+     9      0.270151  1 O  pz                34     -0.270151  4 O  pz         
+     6      0.188257  1 O  pz                31     -0.188257  4 O  pz         
+
+ Vector   13  Occ=0.000000D+00  E= 1.685050D-01  Symmetry=a2
+              MO Center= -4.2D-15, -3.3D-15, -6.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.867154  2 H  s                 22     -1.867154  3 H  s          
+    42     -1.867154  5 H  s                 47      1.867154  6 H  s          
+     7      0.455429  1 O  px                32     -0.455429  4 O  px         
+     4      0.291636  1 O  px                29     -0.291636  4 O  px         
+    16      0.123352  2 H  s                 21     -0.123352  3 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 2.567686D-01  Symmetry=b1
+              MO Center= -1.0D-15,  3.3D-15, -5.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.749478  2 H  s                 22     -0.749478  3 H  s          
+    42      0.749478  5 H  s                 47     -0.749478  6 H  s          
+    16     -0.514023  2 H  s                 21      0.514023  3 H  s          
+    41     -0.514023  5 H  s                 46      0.514023  6 H  s          
+    12     -0.109982  1 O  dxz               37     -0.109982  4 O  dxz        
+
+ Vector   15  Occ=0.000000D+00  E= 3.137621D-01  Symmetry=a1
+              MO Center= -1.1D-15,  5.6D-15, -6.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.482533  1 O  s                 28      0.482533  4 O  s          
+    17     -0.465166  2 H  s                 22     -0.465166  3 H  s          
+    42     -0.465166  5 H  s                 47     -0.465166  6 H  s          
+    16      0.415126  2 H  s                 21      0.415126  3 H  s          
+    41      0.415126  5 H  s                 46      0.415126  6 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 3.803942D-01  Symmetry=b2
+              MO Center=  5.3D-16, -3.2D-15,  7.3D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.355377  1 O  s                 28     -2.355377  4 O  s          
+     8     -1.679316  1 O  py                33     -1.679316  4 O  py         
+     5     -0.370231  1 O  py                30     -0.370231  4 O  py         
+    16      0.244743  2 H  s                 21      0.244743  3 H  s          
+    41     -0.244743  5 H  s                 46     -0.244743  6 H  s          
+
+ Vector   17  Occ=0.000000D+00  E= 5.559054D-01  Symmetry=a2
+              MO Center=  1.3D-15, -4.4D-16, -4.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.370259  2 H  s                 22     -1.370259  3 H  s          
+    42     -1.370259  5 H  s                 47      1.370259  6 H  s          
+    16     -0.680009  2 H  s                 21      0.680009  3 H  s          
+    41      0.680009  5 H  s                 46     -0.680009  6 H  s          
+     4     -0.209685  1 O  px                29      0.209685  4 O  px         
+
+ Vector   18  Occ=0.000000D+00  E= 5.959961D-01  Symmetry=a1
+              MO Center=  9.0D-16, -5.2D-17,  5.1D-03, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.522777  1 O  pz                34      0.522777  4 O  pz         
+     6     -0.419098  1 O  pz                31     -0.419098  4 O  pz         
+    20      0.228108  2 H  pz                25      0.228108  3 H  pz         
+    45      0.228108  5 H  pz                50      0.228108  6 H  pz         
+     3     -0.179910  1 O  s                 28     -0.179910  4 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 6.779444D-01  Symmetry=a1
+              MO Center=  6.8D-17,  3.8D-15, -1.0D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.472007  1 O  pz                34      0.472007  4 O  pz         
+     8     -0.388427  1 O  py                33      0.388427  4 O  py         
+    18      0.313315  2 H  px                23     -0.313315  3 H  px         
+    43      0.313315  5 H  px                48     -0.313315  6 H  px         
+     3     -0.236104  1 O  s                 28     -0.236104  4 O  s          
+
+ Vector   20  Occ=0.000000D+00  E= 6.936090D-01  Symmetry=b2
+              MO Center=  3.8D-16, -3.5D-15, -4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.972481  2 H  s                 22      0.972481  3 H  s          
+    42     -0.972481  5 H  s                 47     -0.972481  6 H  s          
+     8     -0.849453  1 O  py                33     -0.849453  4 O  py         
+     9      0.578795  1 O  pz                34     -0.578795  4 O  pz         
+     3      0.509554  1 O  s                 28     -0.509554  4 O  s          
+
+ Vector   21  Occ=0.000000D+00  E= 7.553479D-01  Symmetry=b1
+              MO Center=  1.3D-17,  1.1D-16,  1.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.949418  1 O  px                32      0.949418  4 O  px         
+     4     -0.547632  1 O  px                29     -0.547632  4 O  px         
+    17      0.489045  2 H  s                 22     -0.489045  3 H  s          
+    42      0.489045  5 H  s                 47     -0.489045  6 H  s          
+    18      0.145632  2 H  px                23      0.145632  3 H  px         
+
+ Vector   22  Occ=0.000000D+00  E= 7.955263D-01  Symmetry=b2
+              MO Center= -2.5D-17, -9.5D-16,  2.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.027314  1 O  s                 28     -2.027314  4 O  s          
+     8     -1.588200  1 O  py                33     -1.588200  4 O  py         
+     9     -0.980268  1 O  pz                34      0.980268  4 O  pz         
+    17      0.542137  2 H  s                 22      0.542137  3 H  s          
+    42     -0.542137  5 H  s                 47     -0.542137  6 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 8.586706D-01  Symmetry=a1
+              MO Center=  5.6D-16, -2.6D-15,  1.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.844808  1 O  py                33     -0.844808  4 O  py         
+     3      0.679494  1 O  s                 28      0.679494  4 O  s          
+     5     -0.453946  1 O  py                30      0.453946  4 O  py         
+     2     -0.363697  1 O  s                 27     -0.363697  4 O  s          
+    16      0.338982  2 H  s                 21      0.338982  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 9.651577D-01  Symmetry=a2
+              MO Center=  2.6D-16,  3.2D-16,  2.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.802240  1 O  px                32     -1.802240  4 O  px         
+    17      1.103694  2 H  s                 22     -1.103694  3 H  s          
+    42     -1.103694  5 H  s                 47      1.103694  6 H  s          
+     4     -0.560787  1 O  px                29      0.560787  4 O  px         
+    16      0.270193  2 H  s                 21     -0.270193  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 1.085305D+00  Symmetry=b2
+              MO Center=  3.1D-16, -4.7D-16,  4.8D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.537761  1 O  s                 28     -1.537761  4 O  s          
+     8     -1.471021  1 O  py                33     -1.471021  4 O  py         
+     9      1.065054  1 O  pz                34     -1.065054  4 O  pz         
+     5      0.555047  1 O  py                30      0.555047  4 O  py         
+     6     -0.362897  1 O  pz                31      0.362897  4 O  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 1.162191D+00  Symmetry=b1
+              MO Center=  2.5D-17, -1.3D-16, -4.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.377455  2 H  py                24     -0.377455  3 H  py         
+    44     -0.377455  5 H  py                49      0.377455  6 H  py         
+    11     -0.278136  1 O  dxy               36      0.278136  4 O  dxy        
+    16      0.207323  2 H  s                 21     -0.207323  3 H  s          
+    41      0.207323  5 H  s                 46     -0.207323  6 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 1.200794D+00  Symmetry=a1
+              MO Center=  2.5D-17, -3.0D-16, -3.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.405437  2 H  py                24      0.405437  3 H  py         
+    44     -0.405437  5 H  py                49     -0.405437  6 H  py         
+     8     -0.384992  1 O  py                33      0.384992  4 O  py         
+     2     -0.351266  1 O  s                  3      0.350773  1 O  s          
+    27     -0.351266  4 O  s                 28      0.350773  4 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.250241D+00  Symmetry=b2
+              MO Center=  1.4D-15, -7.0D-16, -3.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.682194  1 O  pz                34     -0.682194  4 O  pz         
+     3      0.477278  1 O  s                 28     -0.477278  4 O  s          
+    18      0.386516  2 H  px                23     -0.386516  3 H  px         
+    43     -0.386516  5 H  px                48      0.386516  6 H  px         
+     8     -0.378432  1 O  py                33     -0.378432  4 O  py         
+
+ Vector   29  Occ=0.000000D+00  E= 1.287637D+00  Symmetry=b1
+              MO Center= -1.0D-16, -7.0D-17, -4.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.499686  2 H  pz                25     -0.499686  3 H  pz         
+    45      0.499686  5 H  pz                50     -0.499686  6 H  pz         
+     7      0.412992  1 O  px                32      0.412992  4 O  px         
+    16      0.204792  2 H  s                 21     -0.204792  3 H  s          
+    41      0.204792  5 H  s                 46     -0.204792  6 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 1.529360D+00  Symmetry=a1
+              MO Center= -1.3D-15, -1.3D-15, -4.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.568364  1 O  s                 27      0.568364  4 O  s          
+     6     -0.465122  1 O  pz                31     -0.465122  4 O  pz         
+     3     -0.431486  1 O  s                 28     -0.431486  4 O  s          
+     9      0.388247  1 O  pz                34      0.388247  4 O  pz         
+    20     -0.316318  2 H  pz                25     -0.316318  3 H  pz         
+
+ Vector   31  Occ=0.000000D+00  E= 1.637818D+00  Symmetry=b1
+              MO Center=  1.2D-15,  1.8D-16, -4.7D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.528141  2 H  px                23      0.528141  3 H  px         
+    43      0.528141  5 H  px                48      0.528141  6 H  px         
+     4      0.408257  1 O  px                29      0.408257  4 O  px         
+    17      0.291469  2 H  s                 22     -0.291469  3 H  s          
+    42      0.291469  5 H  s                 47     -0.291469  6 H  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.831813D+00  Symmetry=a2
+              MO Center= -1.1D-15, -1.9D-17, -5.5D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.632165  1 O  px                32     -0.632165  4 O  px         
+    20      0.624406  2 H  pz                25     -0.624406  3 H  pz         
+    45     -0.624406  5 H  pz                50      0.624406  6 H  pz         
+    18     -0.272095  2 H  px                23     -0.272095  3 H  px         
+    43      0.272095  5 H  px                48      0.272095  6 H  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.996639D+00  Symmetry=a2
+              MO Center= -9.7D-16, -1.3D-16, -5.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.571533  2 H  px                23      0.571533  3 H  px         
+    43     -0.571533  5 H  px                48     -0.571533  6 H  px         
+    17      0.343322  2 H  s                 22     -0.343322  3 H  s          
+    42     -0.343322  5 H  s                 47      0.343322  6 H  s          
+    19      0.339836  2 H  py                24     -0.339836  3 H  py         
+
+ Vector   34  Occ=0.000000D+00  E= 2.060109D+00  Symmetry=b2
+              MO Center= -1.1D-15,  6.5D-15, -3.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.609955  1 O  s                 28     -3.609955  4 O  s          
+     8     -1.766445  1 O  py                33     -1.766445  4 O  py         
+     2     -0.963313  1 O  s                 27      0.963313  4 O  s          
+     1     -0.473689  1 O  s                 26      0.473689  4 O  s          
+    16     -0.385271  2 H  s                 21     -0.385271  3 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 2.214553D+00  Symmetry=a1
+              MO Center=  4.9D-16, -9.3D-15, -3.4D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.837656  1 O  s                 28      1.837656  4 O  s          
+    16     -0.809830  2 H  s                 21     -0.809830  3 H  s          
+    41     -0.809830  5 H  s                 46     -0.809830  6 H  s          
+     2     -0.757530  1 O  s                 27     -0.757530  4 O  s          
+     9     -0.726141  1 O  pz                34     -0.726141  4 O  pz         
+
+ Vector   36  Occ=0.000000D+00  E= 2.282333D+00  Symmetry=b1
+              MO Center= -3.1D-16,  9.5D-15,  1.1D-02, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.046850  1 O  dxy               36     -1.046850  4 O  dxy        
+    19      0.247937  2 H  py                24     -0.247937  3 H  py         
+    44     -0.247937  5 H  py                49      0.247937  6 H  py         
+     4      0.188495  1 O  px                29      0.188495  4 O  px         
+    16      0.139994  2 H  s                 21     -0.139994  3 H  s          
+
+ Vector   37  Occ=0.000000D+00  E= 2.332447D+00  Symmetry=b2
+              MO Center= -3.1D-14,  1.3D-14, -4.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.554286  1 O  s                 28     -3.554286  4 O  s          
+     8     -1.278803  1 O  py                33     -1.278803  4 O  py         
+    16     -0.933861  2 H  s                 21     -0.933861  3 H  s          
+    41      0.933861  5 H  s                 46      0.933861  6 H  s          
+    19      0.645469  2 H  py                24      0.645469  3 H  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.353717D+00  Symmetry=a2
+              MO Center=  2.8D-14, -9.7D-15, -5.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.927083  2 H  py                24     -0.927083  3 H  py         
+    44      0.927083  5 H  py                49     -0.927083  6 H  py         
+    16     -0.598382  2 H  s                 21      0.598382  3 H  s          
+    41      0.598382  5 H  s                 46     -0.598382  6 H  s          
+    17     -0.392449  2 H  s                 22      0.392449  3 H  s          
+
+ Vector   39  Occ=0.000000D+00  E= 2.393590D+00  Symmetry=a1
+              MO Center= -4.7D-17, -9.0D-15, -4.0D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.957179  1 O  s                 28      0.957179  4 O  s          
+    14      0.767335  1 O  dyz               39     -0.767335  4 O  dyz        
+     2     -0.378700  1 O  s                 15     -0.379470  1 O  dzz        
+    27     -0.378700  4 O  s                 40     -0.379470  4 O  dzz        
+    10      0.347781  1 O  dxx               35      0.347781  4 O  dxx        
+
+ Vector   40  Occ=0.000000D+00  E= 2.656191D+00  Symmetry=b2
+              MO Center=  3.5D-15,  1.6D-14, -9.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      6.912101  1 O  s                 28     -6.912101  4 O  s          
+     8     -2.236960  1 O  py                33     -2.236960  4 O  py         
+     9     -1.414666  1 O  pz                34      1.414666  4 O  pz         
+     2     -1.254727  1 O  s                 27      1.254727  4 O  s          
+     1     -0.703779  1 O  s                 26      0.703779  4 O  s          
+
+ Vector   41  Occ=0.000000D+00  E= 2.684882D+00  Symmetry=a1
+              MO Center=  2.2D-16, -1.4D-15, -1.6D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.952277  1 O  s                 28      1.952277  4 O  s          
+     9     -1.038304  1 O  pz                34     -1.038304  4 O  pz         
+     2     -0.910145  1 O  s                 16     -0.908052  2 H  s          
+    21     -0.908052  3 H  s                 27     -0.910145  4 O  s          
+    41     -0.908052  5 H  s                 46     -0.908052  6 H  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.082821D+00  Symmetry=b2
+              MO Center=  2.4D-16, -1.1D-15,  3.2D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.522314  1 O  s                 28     -2.522314  4 O  s          
+     8     -0.835252  1 O  py                33     -0.835252  4 O  py         
+     9     -0.763329  1 O  pz                34      0.763329  4 O  pz         
+    10     -0.708080  1 O  dxx               35      0.708080  4 O  dxx        
+    15      0.593236  1 O  dzz               40     -0.593236  4 O  dzz        
+
+ Vector   43  Occ=0.000000D+00  E= 3.295040D+00  Symmetry=a1
+              MO Center=  1.0D-14, -2.3D-15,  1.5D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.649536  1 O  dyy               38      0.649536  4 O  dyy        
+    15     -0.541724  1 O  dzz               40     -0.541724  4 O  dzz        
+    10     -0.527936  1 O  dxx               35     -0.527936  4 O  dxx        
+     8     -0.505640  1 O  py                33      0.505640  4 O  py         
+     2     -0.364042  1 O  s                 27     -0.364042  4 O  s          
+
+ Vector   44  Occ=0.000000D+00  E= 3.296370D+00  Symmetry=b1
+              MO Center= -1.1D-14,  5.2D-17,  3.5D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.530455  1 O  dxz               37      1.530455  4 O  dxz        
+     7     -0.633614  1 O  px                32     -0.633614  4 O  px         
+    16     -0.517136  2 H  s                 21      0.517136  3 H  s          
+    41     -0.517136  5 H  s                 46      0.517136  6 H  s          
+    20     -0.407053  2 H  pz                25      0.407053  3 H  pz         
+
+ Vector   45  Occ=0.000000D+00  E= 3.597805D+00  Symmetry=a2
+              MO Center=  5.7D-16, -2.8D-17,  3.6D-02, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.402475  1 O  dxz               37     -1.402475  4 O  dxz        
+    11     -0.856845  1 O  dxy               36     -0.856845  4 O  dxy        
+     7     -0.525757  1 O  px                32      0.525757  4 O  px         
+    16     -0.446838  2 H  s                 21      0.446838  3 H  s          
+    41      0.446838  5 H  s                 46     -0.446838  6 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 3.658435D+00  Symmetry=b2
+              MO Center=  2.1D-17, -9.2D-16,  1.4D-01, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.735439  1 O  dyz               39      1.735439  4 O  dyz        
+     3      0.683065  1 O  s                 28     -0.683065  4 O  s          
+     8     -0.398421  1 O  py                33     -0.398421  4 O  py         
+     9     -0.392919  1 O  pz                34      0.392919  4 O  pz         
+    19      0.283468  2 H  py                24      0.283468  3 H  py         
+
+ Vector   47  Occ=0.000000D+00  E= 3.701861D+00  Symmetry=a2
+              MO Center=  1.6D-16, -3.9D-16,  1.1D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.537185  1 O  dxy               36      1.537185  4 O  dxy        
+     7     -0.907752  1 O  px                32      0.907752  4 O  px         
+    12      0.834814  1 O  dxz               37     -0.834814  4 O  dxz        
+    16     -0.576521  2 H  s                 21      0.576521  3 H  s          
+    41      0.576521  5 H  s                 46     -0.576521  6 H  s          
+
+ Vector   48  Occ=0.000000D+00  E= 3.969121D+00  Symmetry=b2
+              MO Center= -7.9D-17,  1.6D-15,  1.0D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.267603  1 O  dyy               38     -1.267603  4 O  dyy        
+     9      0.781712  1 O  pz                34     -0.781712  4 O  pz         
+     5     -0.720624  1 O  py                30     -0.720624  4 O  py         
+     8     -0.696372  1 O  py                33     -0.696372  4 O  py         
+    15     -0.586608  1 O  dzz               40      0.586608  4 O  dzz        
+
+ Vector   49  Occ=0.000000D+00  E= 5.287526D+00  Symmetry=a1
+              MO Center=  4.7D-17, -9.6D-16,  1.2D-01, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.529151  1 O  s                 28      1.529151  4 O  s          
+    10     -1.086020  1 O  dxx               35     -1.086020  4 O  dxx        
+     2      1.066128  1 O  s                 27      1.066128  4 O  s          
+    13     -1.057503  1 O  dyy               38     -1.057503  4 O  dyy        
+    15     -1.032305  1 O  dzz               40     -1.032305  4 O  dzz        
+
+ Vector   50  Occ=0.000000D+00  E= 5.862857D+00  Symmetry=b2
+              MO Center=  1.6D-16, -2.3D-16,  1.4D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      5.034658  1 O  s                 28     -5.034658  4 O  s          
+    13     -1.510688  1 O  dyy               38      1.510688  4 O  dyy        
+     8     -1.407307  1 O  py                33     -1.407307  4 O  py         
+    10     -1.220794  1 O  dxx               35      1.220794  4 O  dxx        
+    15     -1.152476  1 O  dzz               40      1.152476  4 O  dzz        
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.12317796
+
+ moments of inertia (a.u.)
+ ------------------
+          39.159445893898           0.000000000000           0.000000000000
+           0.000000000000          14.884278749696           0.000000000000
+           0.000000000000           0.000000000000          40.041700909395
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -10.000000    -10.000000     20.000000
+
+     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      0.145626      0.072813      0.072813      0.000000
+
+     2   2 0 0    -10.962836     -9.392447     -9.392447      7.822059
+     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    -11.247502    -14.551412    -14.551412     17.855322
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -11.945293     -9.101470     -9.101470      6.257647
+
+
+ Task  times  cpu:        1.9s     wall:        1.9s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 72, address 0x7fd6a6706a28:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x7fd6a6706a80
+	index for client space:		17569405237845
+	total number of bytes:		268435552
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        22	        58
+	current total bytes		 268435552	         0
+	maximum total bytes		 270035672	  22512232
+	maximum total K-bytes		    270036	     22513
+	maximum total M-bytes		       271	        23
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:        2.1s     wall:        2.1s
diff --git a/QA/tests/bare_ecps/bare_ecps.nw b/QA/tests/bare_ecps/bare_ecps.nw
new file mode 100644
index 0000000000..113da9690e
--- /dev/null
+++ b/QA/tests/bare_ecps/bare_ecps.nw
@@ -0,0 +1,144 @@
+echo
+title "bare ecps"
+start 
+geometry  units bohr 
+O1         0.00000000000000     3.97947900462654    -3.93802223588453
+Mg1        0.00000000000000     0.00000000000000    -4.03090456528860
+    bq_Mg2_e   -3.97947900462655    3.97947900462654   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    0.00000000000000    7.95895800925309   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    3.97947900462654    3.97947900462654   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    0.00000000000000    3.97947900462654   -7.95046828560558 charge 1.0e-20
+end
+bq units au
+    force 
+   -3.97947900462655     3.97947900462654    -4.03090456528860    2.00000000
+    0.00000000000000     7.95895800925309    -4.03090456528860    2.00000000
+    3.97947900462654     3.97947900462654    -4.03090456528860    2.00000000
+    0.00000000000000     3.97947900462654    -7.95046828560558    2.00000000
+   -3.97947900462655     0.00000000000000    -3.93802223588453    0.79254700
+    3.97947900462654     0.00000000000000    -3.93802223588453    0.79254700
+    0.00000000000000     0.00000000000000    -7.96451286455993    0.79254700
+    0.00000000000000    -3.97947900462655    -3.93802223588453    0.79254700
+   -3.97947900462655     7.95895800925309    -3.93802223588453    0.79254700
+    3.97947900462654     7.95895800925309    -3.93802223588453    0.79254700
+   -3.97947900462655     3.97947900462654    -7.96451286455993    0.79254700
+    0.00000000000000     7.95895800925309    -7.96451286455993    0.79254700
+    3.97947900462654     3.97947900462654    -7.96451286455993    0.79254700
+   -3.97947900462655     0.00000000000000    -7.95046828560558    2.00000000
+   -3.97947900462655     7.95895800925309    -7.95046828560558    2.00000000
+    3.97947900462654     7.95895800925309    -7.95046828560558    2.00000000
+    3.97947900462654     0.00000000000000    -7.95046828560558    2.00000000
+   -7.95895800925309     3.97947900462654    -3.93802223588453    0.79254700
+    0.00000000000000    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309     3.97947900462654    -3.93802223588453    0.79254700
+   -7.95895800925309     0.00000000000000    -4.03090456528860    2.00000000
+   -7.95895800925309     7.95895800925309    -4.03090456528860    2.00000000
+   -3.97947900462655    11.93843701387960    -4.03090456528860    2.00000000
+    3.97947900462654    11.93843701387960    -4.03090456528860    2.00000000
+    7.95895800925309     7.95895800925309    -4.03090456528860    2.00000000
+    7.95895800925309     0.00000000000000    -4.03090456528860    2.00000000
+    3.97947900462654    -3.97947900462655    -4.03090456528860    2.00000000
+   -3.97947900462655    -3.97947900462655    -4.03090456528860    2.00000000
+   -7.95895800925309     3.97947900462654    -7.95046828560558    2.00000000
+    0.00000000000000    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309     3.97947900462654    -7.95046828560558    2.00000000
+    0.00000000000000    -3.97947900462655    -7.95046828560558    2.00000000
+   -7.95895800925309     0.00000000000000    -7.96451286455993    0.79254700
+   -7.95895800925309     7.95895800925309    -7.96451286455993    0.79254700
+   -3.97947900462655    11.93843701387960    -7.96451286455993    0.79254700
+    3.97947900462654    11.93843701387960    -7.96451286455993    0.79254700
+    7.95895800925309     7.95895800925309    -7.96451286455993    0.79254700
+    7.95895800925309     0.00000000000000    -7.96451286455993    0.79254700
+    3.97947900462654    -3.97947900462655    -7.96451286455993    0.79254700
+   -3.97947900462655    -3.97947900462655    -7.96451286455993    0.79254700
+   -7.95895800925309    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309    -3.97947900462655    -3.93802223588453    0.79254700
+   -7.95895800925309    -3.97947900462655    -3.93802223588453    0.79254700
+   -7.95895800925309    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309    -3.97947900462655    -7.95046828560558    2.00000000
+   -7.95895800925309    -3.97947900462655    -7.95046828560558    2.00000000
+   -3.97947900462655     0.00000000000000    -4.00859205801551   -2.79254700
+    3.97947900462654     0.00000000000000    -4.00859205801551   -2.79254700
+    0.00000000000000     0.00000000000000    -7.95788506780698   -2.79254700
+    0.00000000000000    -3.97947900462655    -4.00859205801551   -2.79254700
+   -3.97947900462655     7.95895800925309    -4.00859205801551   -2.79254700
+    3.97947900462654     7.95895800925309    -4.00859205801551   -2.79254700
+   -3.97947900462655     3.97947900462654    -7.95788506780698   -2.79254700
+    0.00000000000000     7.95895800925309    -7.95788506780698   -2.79254700
+    3.97947900462654     3.97947900462654    -7.95788506780698   -2.79254700
+   -7.95895800925309     3.97947900462654    -4.00859205801551   -2.79254700
+    0.00000000000000    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309     3.97947900462654    -4.00859205801551   -2.79254700
+   -7.95895800925309     0.00000000000000    -7.95788506780698   -2.79254700
+   -7.95895800925309     7.95895800925309    -7.95788506780698   -2.79254700
+   -3.97947900462655    11.93843701387960    -7.95788506780698   -2.79254700
+    3.97947900462654    11.93843701387960    -7.95788506780698   -2.79254700
+    7.95895800925309     7.95895800925309    -7.95788506780698   -2.79254700
+    7.95895800925309     0.00000000000000    -7.95788506780698   -2.79254700
+    3.97947900462654    -3.97947900462655    -7.95788506780698   -2.79254700
+   -3.97947900462655    -3.97947900462655    -7.95788506780698   -2.79254700
+   -7.95895800925309    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309    -3.97947900462655    -4.00859205801551   -2.79254700
+   -7.95895800925309    -3.97947900462655    -4.00859205801551   -2.79254700
+end
+
+basis 
+O1 S
+          2266.17678       -0.534318099E-02       
+          340.870102       -0.398900392E-01   
+          77.3631352       -0.178539120       
+          21.4796449       -0.464276850       
+          6.65894331       -0.443097452       
+O1 S                                                     
+          0.809759757       1.00000000         
+O1 S                                                     
+          0.2357775         1.00000000       
+O1 P                                                     
+          17.7215043        0.433945732E-01   
+          3.86355054        0.230941208       
+          1.04809209        0.513753111       
+O1 P                                                     
+          0.2501223         1.00000000       
+O1 D                                                     
+          0.3994913343      1.00000000       
+Mg1 S                                                    
+          2.42571930        0.02676400       
+          0.82262500       -0.22388000       
+Mg1 S                                                    
+          0.10774900        0.62046400       
+Mg1 P                                                    
+          0.76904700       -0.03664800       
+          0.18867500        0.24314500       
+Mg1 P                                                    
+          0.07510100        0.55478400       
+#end
+end
+ecp
+ Mg1 nelec 10
+ Mg1 ul
+   2       1.00000000    0.00000000   
+ Mg1 s
+   2       1.73200000   14.67600000   
+ Mg1 p
+   2       1.11500000    5.17570000   
+ Mg1 d
+   2       1.20300000   -1.81600000
+ bq_Mg2_e nelec 0
+ bq_Mg2_e ul                
+   2       1.00000000    0.00000000   
+ bq_Mg2_e s                 
+   2       1.73200000   14.67600000   
+ bq_Mg2_e p  
+   2       1.11500000    5.17570000   
+ bq_Mg2_e d              
+   2       1.20300000   -1.81600000   
+end
+
+dft
+    xc becke88 lyp
+    maxiter 100
+end
+task dft energy gradient
diff --git a/QA/tests/bare_ecps/bare_ecps.out b/QA/tests/bare_ecps/bare_ecps.out
new file mode 100644
index 0000000000..75cdaa0329
--- /dev/null
+++ b/QA/tests/bare_ecps/bare_ecps.out
@@ -0,0 +1,1536 @@
+ argument  1 = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw
+  NWChem w/ OpenMP: maximum threads =    4
+ 
+
+
+============================== echo of input deck ==============================
+echo
+title "bare ecps"
+start
+geometry  units bohr
+O1         0.00000000000000     3.97947900462654    -3.93802223588453
+Mg1        0.00000000000000     0.00000000000000    -4.03090456528860
+    bq_Mg2_e   -3.97947900462655    3.97947900462654   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    0.00000000000000    7.95895800925309   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    3.97947900462654    3.97947900462654   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    0.00000000000000    3.97947900462654   -7.95046828560558 charge 1.0e-20
+end
+bq units au
+    force
+   -3.97947900462655     3.97947900462654    -4.03090456528860    2.00000000
+    0.00000000000000     7.95895800925309    -4.03090456528860    2.00000000
+    3.97947900462654     3.97947900462654    -4.03090456528860    2.00000000
+    0.00000000000000     3.97947900462654    -7.95046828560558    2.00000000
+   -3.97947900462655     0.00000000000000    -3.93802223588453    0.79254700
+    3.97947900462654     0.00000000000000    -3.93802223588453    0.79254700
+    0.00000000000000     0.00000000000000    -7.96451286455993    0.79254700
+    0.00000000000000    -3.97947900462655    -3.93802223588453    0.79254700
+   -3.97947900462655     7.95895800925309    -3.93802223588453    0.79254700
+    3.97947900462654     7.95895800925309    -3.93802223588453    0.79254700
+   -3.97947900462655     3.97947900462654    -7.96451286455993    0.79254700
+    0.00000000000000     7.95895800925309    -7.96451286455993    0.79254700
+    3.97947900462654     3.97947900462654    -7.96451286455993    0.79254700
+   -3.97947900462655     0.00000000000000    -7.95046828560558    2.00000000
+   -3.97947900462655     7.95895800925309    -7.95046828560558    2.00000000
+    3.97947900462654     7.95895800925309    -7.95046828560558    2.00000000
+    3.97947900462654     0.00000000000000    -7.95046828560558    2.00000000
+   -7.95895800925309     3.97947900462654    -3.93802223588453    0.79254700
+    0.00000000000000    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309     3.97947900462654    -3.93802223588453    0.79254700
+   -7.95895800925309     0.00000000000000    -4.03090456528860    2.00000000
+   -7.95895800925309     7.95895800925309    -4.03090456528860    2.00000000
+   -3.97947900462655    11.93843701387960    -4.03090456528860    2.00000000
+    3.97947900462654    11.93843701387960    -4.03090456528860    2.00000000
+    7.95895800925309     7.95895800925309    -4.03090456528860    2.00000000
+    7.95895800925309     0.00000000000000    -4.03090456528860    2.00000000
+    3.97947900462654    -3.97947900462655    -4.03090456528860    2.00000000
+   -3.97947900462655    -3.97947900462655    -4.03090456528860    2.00000000
+   -7.95895800925309     3.97947900462654    -7.95046828560558    2.00000000
+    0.00000000000000    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309     3.97947900462654    -7.95046828560558    2.00000000
+    0.00000000000000    -3.97947900462655    -7.95046828560558    2.00000000
+   -7.95895800925309     0.00000000000000    -7.96451286455993    0.79254700
+   -7.95895800925309     7.95895800925309    -7.96451286455993    0.79254700
+   -3.97947900462655    11.93843701387960    -7.96451286455993    0.79254700
+    3.97947900462654    11.93843701387960    -7.96451286455993    0.79254700
+    7.95895800925309     7.95895800925309    -7.96451286455993    0.79254700
+    7.95895800925309     0.00000000000000    -7.96451286455993    0.79254700
+    3.97947900462654    -3.97947900462655    -7.96451286455993    0.79254700
+   -3.97947900462655    -3.97947900462655    -7.96451286455993    0.79254700
+   -7.95895800925309    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309    -3.97947900462655    -3.93802223588453    0.79254700
+   -7.95895800925309    -3.97947900462655    -3.93802223588453    0.79254700
+   -7.95895800925309    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309    -3.97947900462655    -7.95046828560558    2.00000000
+   -7.95895800925309    -3.97947900462655    -7.95046828560558    2.00000000
+   -3.97947900462655     0.00000000000000    -4.00859205801551   -2.79254700
+    3.97947900462654     0.00000000000000    -4.00859205801551   -2.79254700
+    0.00000000000000     0.00000000000000    -7.95788506780698   -2.79254700
+    0.00000000000000    -3.97947900462655    -4.00859205801551   -2.79254700
+   -3.97947900462655     7.95895800925309    -4.00859205801551   -2.79254700
+    3.97947900462654     7.95895800925309    -4.00859205801551   -2.79254700
+   -3.97947900462655     3.97947900462654    -7.95788506780698   -2.79254700
+    0.00000000000000     7.95895800925309    -7.95788506780698   -2.79254700
+    3.97947900462654     3.97947900462654    -7.95788506780698   -2.79254700
+   -7.95895800925309     3.97947900462654    -4.00859205801551   -2.79254700
+    0.00000000000000    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309     3.97947900462654    -4.00859205801551   -2.79254700
+   -7.95895800925309     0.00000000000000    -7.95788506780698   -2.79254700
+   -7.95895800925309     7.95895800925309    -7.95788506780698   -2.79254700
+   -3.97947900462655    11.93843701387960    -7.95788506780698   -2.79254700
+    3.97947900462654    11.93843701387960    -7.95788506780698   -2.79254700
+    7.95895800925309     7.95895800925309    -7.95788506780698   -2.79254700
+    7.95895800925309     0.00000000000000    -7.95788506780698   -2.79254700
+    3.97947900462654    -3.97947900462655    -7.95788506780698   -2.79254700
+   -3.97947900462655    -3.97947900462655    -7.95788506780698   -2.79254700
+   -7.95895800925309    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309    -3.97947900462655    -4.00859205801551   -2.79254700
+   -7.95895800925309    -3.97947900462655    -4.00859205801551   -2.79254700
+end
+
+basis
+O1 S
+          2266.17678       -0.534318099E-02
+          340.870102       -0.398900392E-01
+          77.3631352       -0.178539120
+          21.4796449       -0.464276850
+          6.65894331       -0.443097452
+O1 S
+          0.809759757       1.00000000
+O1 S
+          0.2357775         1.00000000
+O1 P
+          17.7215043        0.433945732E-01
+          3.86355054        0.230941208
+          1.04809209        0.513753111
+O1 P
+          0.2501223         1.00000000
+O1 D
+          0.3994913343      1.00000000
+Mg1 S
+          2.42571930        0.02676400
+          0.82262500       -0.22388000
+Mg1 S
+          0.10774900        0.62046400
+Mg1 P
+          0.76904700       -0.03664800
+          0.18867500        0.24314500
+Mg1 P
+          0.07510100        0.55478400
+#end
+end
+ecp
+ Mg1 nelec 10
+ Mg1 ul
+   2       1.00000000    0.00000000
+ Mg1 s
+   2       1.73200000   14.67600000
+ Mg1 p
+   2       1.11500000    5.17570000
+ Mg1 d
+   2       1.20300000   -1.81600000
+ bq_Mg2_e nelec 0
+ bq_Mg2_e ul
+   2       1.00000000    0.00000000
+ bq_Mg2_e s
+   2       1.73200000   14.67600000
+ bq_Mg2_e p
+   2       1.11500000    5.17570000
+ bq_Mg2_e d
+   2       1.20300000   -1.81600000
+end
+
+dft
+    xc becke88 lyp
+    maxiter 100
+end
+task dft energy gradient
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-my-master/bin/LINUX64/nwchem
+    date            = Mon Jun 19 22:54:31 2023
+
+    compiled        = Mon_Jun_19_22:54:22_2023
+    source          = /data/edo/nwchem/nwchem-my-master
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-417-g25082d4df8
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw
+    prefix          = bare_ecps.
+    data base       = ./bare_ecps.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214398 doubles =    200.0 Mbytes
+    stack    =   26214395 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857593 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                                     bare ecps
+                                     ---------
+ CS  symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O1                   8.0000     0.13333886     2.38461268     0.00000000
+    2 Mg1                 12.0000    -0.08889257    -1.58974179     0.00000000
+    3 bq_Mg2_e             0.0000     0.04050564     2.38763288    -3.97947900
+    4 bq_Mg2_e             0.0000     0.16990385     6.36500755     0.00000000
+    5 bq_Mg2_e             0.0000     0.04050564     2.38763288     3.97947900
+    6 bq_Mg2_e             0.0000    -3.87698543     2.51508286     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O1                15.994910
+      Mg1               23.985040
+ 
+
+ Effective nuclear repulsion energy (a.u.)      24.1171926206
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    6
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       2.10642
+    2 Stretch                  1     3                       2.10642
+    3 Stretch                  1     4                       2.10642
+    4 Stretch                  1     5                       2.10642
+    5 Stretch                  1     6                       2.12330
+    6 Stretch                  2     3                       2.97812
+    7 Stretch                  2     5                       2.97812
+    8 Stretch                  2     6                       2.95579
+    9 Stretch                  3     4                       2.97812
+   10 Stretch                  3     5                       4.21170
+   11 Stretch                  3     6                       2.95579
+   12 Stretch                  4     5                       2.97812
+   13 Stretch                  4     6                       2.95579
+   14 Stretch                  5     6                       2.95579
+   15 Bend                     1     2     3                45.01560
+   16 Bend                     1     2     5                45.01560
+   17 Bend                     1     2     6                45.90247
+   18 Bend                     1     3     2                45.01560
+   19 Bend                     1     3     4                45.01560
+   20 Bend                     1     3     6                45.90247
+   21 Bend                     1     4     3                45.01560
+   22 Bend                     1     4     5                45.01560
+   23 Bend                     1     4     6                45.90247
+   24 Bend                     1     5     2                45.01560
+   25 Bend                     1     5     4                45.01560
+   26 Bend                     1     5     6                45.90247
+   27 Bend                     1     6     2                45.43459
+   28 Bend                     1     6     3                45.43459
+   29 Bend                     1     6     4                45.43459
+   30 Bend                     1     6     5                45.43459
+   31 Bend                     2     1     3                89.96880
+   32 Bend                     2     1     5                89.96880
+   33 Bend                     2     1     6                88.66294
+   34 Bend                     2     3     4                90.00000
+   35 Bend                     2     3     5                45.00000
+   36 Bend                     2     3     6                59.74973
+   37 Bend                     2     5     3                45.00000
+   38 Bend                     2     5     4                90.00000
+   39 Bend                     2     5     6                59.74973
+   40 Bend                     2     6     3                60.50054
+   41 Bend                     2     6     4                90.86918
+   42 Bend                     2     6     5                60.50054
+   43 Bend                     3     1     4                89.96880
+   44 Bend                     3     1     6                88.66294
+   45 Bend                     3     2     5                90.00000
+   46 Bend                     3     2     6                59.74973
+   47 Bend                     3     4     5                90.00000
+   48 Bend                     3     4     6                59.74973
+   49 Bend                     3     5     4                45.00000
+   50 Bend                     3     5     6                44.56541
+   51 Bend                     3     6     4                60.50054
+   52 Bend                     3     6     5                90.86918
+   53 Bend                     4     1     5                89.96880
+   54 Bend                     4     1     6                88.66294
+   55 Bend                     4     3     5                45.00000
+   56 Bend                     4     3     6                59.74973
+   57 Bend                     4     5     6                59.74973
+   58 Bend                     4     6     5                60.50054
+   59 Bend                     5     1     6                88.66294
+   60 Bend                     5     2     6                59.74973
+   61 Bend                     5     3     6                44.56541
+   62 Bend                     5     4     6                59.74973
+   63 Torsion                  1     2     3     4          -1.89054
+   64 Torsion                  1     2     3     5          -1.89054
+   65 Torsion                  1     2     3     6         -56.21538
+   66 Torsion                  1     2     5     3           1.89054
+   67 Torsion                  1     2     5     4           1.89054
+   68 Torsion                  1     2     5     6          56.21538
+   69 Torsion                  1     2     6     3          54.94177
+   70 Torsion                  1     2     6     4           0.00000
+   71 Torsion                  1     2     6     5         -54.94177
+   72 Torsion                  1     3     2     5           1.89054
+   73 Torsion                  1     3     2     6          56.21538
+   74 Torsion                  1     3     4     5          -1.89054
+   75 Torsion                  1     3     4     6         -56.21538
+   76 Torsion                  1     3     6     2         -54.94177
+   77 Torsion                  1     3     6     4          54.94177
+   78 Torsion                  1     3     6     5           0.00000
+   79 Torsion                  1     4     3     2           1.89054
+   80 Torsion                  1     4     3     5           1.89054
+   81 Torsion                  1     4     3     6          56.21538
+   82 Torsion                  1     4     5     2          -1.89054
+   83 Torsion                  1     4     5     3          -1.89054
+   84 Torsion                  1     4     5     6         -56.21538
+   85 Torsion                  1     4     6     2           0.00000
+   86 Torsion                  1     4     6     3         -54.94177
+   87 Torsion                  1     4     6     5          54.94177
+   88 Torsion                  1     5     2     3          -1.89054
+   89 Torsion                  1     5     2     6         -56.21538
+   90 Torsion                  1     5     4     3           1.89054
+   91 Torsion                  1     5     4     6          56.21538
+   92 Torsion                  1     5     6     2          54.94177
+   93 Torsion                  1     5     6     3           0.00000
+   94 Torsion                  1     5     6     4         -54.94177
+   95 Torsion                  1     6     2     3         -54.94177
+   96 Torsion                  1     6     2     5          54.94177
+   97 Torsion                  1     6     3     2          54.94177
+   98 Torsion                  1     6     3     4         -54.94177
+   99 Torsion                  1     6     3     5           0.00000
+  100 Torsion                  1     6     4     3          54.94177
+  101 Torsion                  1     6     4     5         -54.94177
+  102 Torsion                  1     6     5     2         -54.94177
+  103 Torsion                  1     6     5     3           0.00000
+  104 Torsion                  1     6     5     4          54.94177
+  105 Torsion                  2     1     3     4         177.32661
+  106 Torsion                  2     1     5     4        -177.32661
+  107 Torsion                  2     1     5     6         -88.66330
+  108 Torsion                  2     1     3     6          88.66330
+  109 Torsion                  2     1     6     3         -90.00000
+  110 Torsion                  2     1     6     4         180.00000
+  111 Torsion                  2     1     6     5          90.00000
+  112 Torsion                  2     3     1     4        -177.32661
+  113 Torsion                  2     3     5     4        -180.00000
+  114 Torsion                  2     3     5     6         -90.00000
+  115 Torsion                  3     2     1     5         177.32661
+  116 Torsion                  2     3     1     6         -88.66330
+  117 Torsion                  2     3     4     5           0.00000
+  118 Torsion                  2     3     4     6         -54.32484
+  119 Torsion                  2     3     6     4         109.88355
+  120 Torsion                  2     3     6     5          54.94177
+  121 Torsion                  2     5     3     4         180.00000
+  122 Torsion                  2     5     3     6          90.00000
+  123 Torsion                  3     1     2     5        -177.32661
+  124 Torsion                  2     5     1     4         177.32661
+  125 Torsion                  2     5     1     6          88.66330
+  126 Torsion                  2     5     4     3           0.00000
+  127 Torsion                  2     5     4     6          54.32484
+  128 Torsion                  2     5     6     3         -54.94177
+  129 Torsion                  2     5     6     4        -109.88355
+  130 Torsion                  2     6     1     3          90.00000
+  131 Torsion                  2     6     1     4         180.00000
+  132 Torsion                  2     6     1     5         -90.00000
+  133 Torsion                  2     6     3     4        -109.88355
+  134 Torsion                  2     6     3     5         -54.94177
+  135 Torsion                  2     6     4     3          54.94177
+  136 Torsion                  2     6     4     5         -54.94177
+  137 Torsion                  2     6     5     3          54.94177
+  138 Torsion                  2     6     5     4         109.88355
+  139 Torsion                  3     1     2     6         -88.66330
+  140 Torsion                  3     1     4     5         177.32661
+  141 Torsion                  3     1     4     6          88.66330
+  142 Torsion                  3     1     6     4         -90.00000
+  143 Torsion                  3     1     6     5        -180.00000
+  144 Torsion                  3     2     4     5        -180.00000
+  145 Torsion                  3     2     4     6          90.00000
+  146 Torsion                  3     2     1     6          88.66330
+  147 Torsion                  3     2     5     4           0.00000
+  148 Torsion                  3     2     5     6          54.32484
+  149 Torsion                  3     2     6     4         -54.94177
+  150 Torsion                  3     2     6     5        -109.88355
+  151 Torsion                  3     4     2     5         180.00000
+  152 Torsion                  3     4     2     6         -90.00000
+  153 Torsion                  3     4     1     5        -177.32661
+  154 Torsion                  3     4     1     6         -88.66330
+  155 Torsion                  3     4     5     6         -54.32484
+  156 Torsion                  3     4     6     5         109.88355
+  157 Torsion                  3     5     2     6         -54.32484
+  158 Torsion                  3     5     4     6          54.32484
+  159 Torsion                  3     5     6     4         -54.94177
+  160 Torsion                  3     6     1     4          90.00000
+  161 Torsion                  3     6     1     5         180.00000
+  162 Torsion                  3     6     2     5         109.88355
+  163 Torsion                  3     6     4     5        -109.88355
+  164 Torsion                  3     6     5     4          54.94177
+  165 Torsion                  4     1     5     6          88.66330
+  166 Torsion                  4     1     3     6         -88.66330
+  167 Torsion                  4     1     6     5         -90.00000
+  168 Torsion                  4     3     5     6          90.00000
+  169 Torsion                  4     3     1     6          88.66330
+  170 Torsion                  4     3     2     5           0.00000
+  171 Torsion                  4     3     2     6          54.32484
+  172 Torsion                  4     3     6     5         -54.94177
+  173 Torsion                  4     5     3     6         -90.00000
+  174 Torsion                  4     5     1     6         -88.66330
+  175 Torsion                  4     5     2     6         -54.32484
+  176 Torsion                  4     6     1     5          90.00000
+  177 Torsion                  4     6     2     5          54.94177
+  178 Torsion                  4     6     3     5          54.94177
+  179 Torsion                  5     1     2     6          88.66330
+  180 Torsion                  5     1     4     6         -88.66330
+  181 Torsion                  5     2     4     6         -90.00000
+  182 Torsion                  5     2     1     6         -88.66330
+  183 Torsion                  5     2     3     6         -54.32484
+  184 Torsion                  5     3     2     6          54.32484
+  185 Torsion                  5     3     4     6         -54.32484
+  186 Torsion                  5     4     2     6          90.00000
+  187 Torsion                  5     4     1     6          88.66330
+  188 Torsion                  5     4     3     6          54.32484
+ 
+ 
+            XYZ format geometry
+            -------------------
+     6
+ geometry
+ O1                    0.07055989     1.26188278     0.00000000
+ Mg1                  -0.04703993    -0.84125519     0.00000000
+ bq_Mg2_e              0.02143466     1.26348100    -2.10584975
+ bq_Mg2_e              0.08990925     3.36821718     0.00000000
+ bq_Mg2_e              0.02143466     1.26348100     2.10584975
+ bq_Mg2_e             -2.05161248     1.33092463     0.00000000
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |       a.u.
+ ------------------------------------------------------------------------------
+    2 Mg1              |   1 O1               |     3.98056  |     3.98056
+    3 bq_Mg2_e         |   1 O1               |     3.98056  |     3.98056
+    3 bq_Mg2_e         |   2 Mg1              |     5.62783  |     5.62783
+    4 bq_Mg2_e         |   1 O1               |     3.98056  |     3.98056
+    4 bq_Mg2_e         |   3 bq_Mg2_e         |     5.62783  |     5.62783
+    5 bq_Mg2_e         |   1 O1               |     3.98056  |     3.98056
+    5 bq_Mg2_e         |   2 Mg1              |     5.62783  |     5.62783
+    5 bq_Mg2_e         |   3 bq_Mg2_e         |     7.95896  |     7.95896
+    5 bq_Mg2_e         |   4 bq_Mg2_e         |     5.62783  |     5.62783
+    6 bq_Mg2_e         |   1 O1               |     4.01245  |     4.01245
+    6 bq_Mg2_e         |   2 Mg1              |     5.58563  |     5.58563
+    6 bq_Mg2_e         |   3 bq_Mg2_e         |     5.58563  |     5.58563
+    6 bq_Mg2_e         |   4 bq_Mg2_e         |     5.58563  |     5.58563
+    6 bq_Mg2_e         |   5 bq_Mg2_e         |     5.58563  |     5.58563
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:         14
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 Mg1              |   1 O1               |   3 bq_Mg2_e         |    89.97
+    2 Mg1              |   1 O1               |   4 bq_Mg2_e         |   177.33
+    2 Mg1              |   1 O1               |   5 bq_Mg2_e         |    89.97
+    2 Mg1              |   1 O1               |   6 bq_Mg2_e         |    88.66
+    3 bq_Mg2_e         |   1 O1               |   4 bq_Mg2_e         |    89.97
+    3 bq_Mg2_e         |   1 O1               |   5 bq_Mg2_e         |   177.33
+    3 bq_Mg2_e         |   1 O1               |   6 bq_Mg2_e         |    88.66
+    4 bq_Mg2_e         |   1 O1               |   5 bq_Mg2_e         |    89.97
+    4 bq_Mg2_e         |   1 O1               |   6 bq_Mg2_e         |    88.66
+    5 bq_Mg2_e         |   1 O1               |   6 bq_Mg2_e         |    88.66
+    2 Mg1              |   1 O1               |   3 bq_Mg2_e         |    89.97
+    2 Mg1              |   1 O1               |   5 bq_Mg2_e         |    89.97
+    2 Mg1              |   1 O1               |   6 bq_Mg2_e         |    88.66
+    3 bq_Mg2_e         |   2 Mg1              |   5 bq_Mg2_e         |    90.00
+    2 Mg1              |   6 bq_Mg2_e         |   3 bq_Mg2_e         |    60.50
+    2 Mg1              |   6 bq_Mg2_e         |   5 bq_Mg2_e         |    60.50
+    3 bq_Mg2_e         |   1 O1               |   2 Mg1              |    89.97
+    3 bq_Mg2_e         |   1 O1               |   4 bq_Mg2_e         |    89.97
+    3 bq_Mg2_e         |   1 O1               |   5 bq_Mg2_e         |   177.33
+    3 bq_Mg2_e         |   1 O1               |   6 bq_Mg2_e         |    88.66
+    2 Mg1              |   3 bq_Mg2_e         |   4 bq_Mg2_e         |    90.00
+    3 bq_Mg2_e         |   2 Mg1              |   5 bq_Mg2_e         |    90.00
+    3 bq_Mg2_e         |   6 bq_Mg2_e         |   2 Mg1              |    60.50
+    3 bq_Mg2_e         |   4 bq_Mg2_e         |   5 bq_Mg2_e         |    90.00
+    3 bq_Mg2_e         |   6 bq_Mg2_e         |   4 bq_Mg2_e         |    60.50
+    3 bq_Mg2_e         |   6 bq_Mg2_e         |   5 bq_Mg2_e         |    90.87
+    4 bq_Mg2_e         |   1 O1               |   3 bq_Mg2_e         |    89.97
+    4 bq_Mg2_e         |   1 O1               |   5 bq_Mg2_e         |    89.97
+    4 bq_Mg2_e         |   1 O1               |   6 bq_Mg2_e         |    88.66
+    3 bq_Mg2_e         |   4 bq_Mg2_e         |   5 bq_Mg2_e         |    90.00
+    4 bq_Mg2_e         |   6 bq_Mg2_e         |   3 bq_Mg2_e         |    60.50
+    4 bq_Mg2_e         |   6 bq_Mg2_e         |   5 bq_Mg2_e         |    60.50
+    5 bq_Mg2_e         |   1 O1               |   2 Mg1              |    89.97
+    5 bq_Mg2_e         |   1 O1               |   3 bq_Mg2_e         |   177.33
+    5 bq_Mg2_e         |   1 O1               |   4 bq_Mg2_e         |    89.97
+    5 bq_Mg2_e         |   1 O1               |   6 bq_Mg2_e         |    88.66
+    5 bq_Mg2_e         |   2 Mg1              |   3 bq_Mg2_e         |    90.00
+    2 Mg1              |   5 bq_Mg2_e         |   4 bq_Mg2_e         |    90.00
+    5 bq_Mg2_e         |   6 bq_Mg2_e         |   2 Mg1              |    60.50
+    5 bq_Mg2_e         |   4 bq_Mg2_e         |   3 bq_Mg2_e         |    90.00
+    5 bq_Mg2_e         |   6 bq_Mg2_e         |   3 bq_Mg2_e         |    90.87
+    5 bq_Mg2_e         |   6 bq_Mg2_e         |   4 bq_Mg2_e         |    60.50
+    6 bq_Mg2_e         |   1 O1               |   2 Mg1              |    88.66
+    6 bq_Mg2_e         |   1 O1               |   3 bq_Mg2_e         |    88.66
+    6 bq_Mg2_e         |   1 O1               |   4 bq_Mg2_e         |    88.66
+    6 bq_Mg2_e         |   1 O1               |   5 bq_Mg2_e         |    88.66
+    2 Mg1              |   6 bq_Mg2_e         |   3 bq_Mg2_e         |    60.50
+    2 Mg1              |   6 bq_Mg2_e         |   4 bq_Mg2_e         |    90.87
+    2 Mg1              |   6 bq_Mg2_e         |   5 bq_Mg2_e         |    60.50
+    3 bq_Mg2_e         |   6 bq_Mg2_e         |   4 bq_Mg2_e         |    60.50
+    3 bq_Mg2_e         |   6 bq_Mg2_e         |   5 bq_Mg2_e         |    90.87
+    4 bq_Mg2_e         |   6 bq_Mg2_e         |   5 bq_Mg2_e         |    60.50
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:         52
+ ==============================================================================
+
+
+
+                   Bq Structure Information (Angstroms)
+                   ------------------------------------
+ Name: default                                                                 
+ Number of centers:                     72
+    1  Bq        -2.10584975     2.10584975    -2.13306299   charge        2.00000000
+    2  Bq         0.00000000     4.21169950    -2.13306299   charge        2.00000000
+    3  Bq         2.10584975     2.10584975    -2.13306299   charge        2.00000000
+    4  Bq         0.00000000     2.10584975    -4.20720694   charge        2.00000000
+    5  Bq        -2.10584975     0.00000000    -2.08391177   charge        0.79254700
+    6  Bq         2.10584975     0.00000000    -2.08391177   charge        0.79254700
+    7  Bq         0.00000000     0.00000000    -4.21463901   charge        0.79254700
+    8  Bq         0.00000000    -2.10584975    -2.08391177   charge        0.79254700
+    9  Bq        -2.10584975     4.21169950    -2.08391177   charge        0.79254700
+   10  Bq         2.10584975     4.21169950    -2.08391177   charge        0.79254700
+   11  Bq        -2.10584975     2.10584975    -4.21463901   charge        0.79254700
+   12  Bq         0.00000000     4.21169950    -4.21463901   charge        0.79254700
+   13  Bq         2.10584975     2.10584975    -4.21463901   charge        0.79254700
+   14  Bq        -2.10584975     0.00000000    -4.20720694   charge        2.00000000
+   15  Bq        -2.10584975     4.21169950    -4.20720694   charge        2.00000000
+   16  Bq         2.10584975     4.21169950    -4.20720694   charge        2.00000000
+   17  Bq         2.10584975     0.00000000    -4.20720694   charge        2.00000000
+   18  Bq        -4.21169950     2.10584975    -2.08391177   charge        0.79254700
+   19  Bq         0.00000000     6.31754926    -2.08391177   charge        0.79254700
+   20  Bq         4.21169950     2.10584975    -2.08391177   charge        0.79254700
+   21  Bq        -4.21169950     0.00000000    -2.13306299   charge        2.00000000
+   22  Bq        -4.21169950     4.21169950    -2.13306299   charge        2.00000000
+   23  Bq        -2.10584975     6.31754926    -2.13306299   charge        2.00000000
+   24  Bq         2.10584975     6.31754926    -2.13306299   charge        2.00000000
+   25  Bq         4.21169950     4.21169950    -2.13306299   charge        2.00000000
+   26  Bq         4.21169950     0.00000000    -2.13306299   charge        2.00000000
+   27  Bq         2.10584975    -2.10584975    -2.13306299   charge        2.00000000
+   28  Bq        -2.10584975    -2.10584975    -2.13306299   charge        2.00000000
+   29  Bq        -4.21169950     2.10584975    -4.20720694   charge        2.00000000
+   30  Bq         0.00000000     6.31754926    -4.20720694   charge        2.00000000
+   31  Bq         4.21169950     2.10584975    -4.20720694   charge        2.00000000
+   32  Bq         0.00000000    -2.10584975    -4.20720694   charge        2.00000000
+   33  Bq        -4.21169950     0.00000000    -4.21463901   charge        0.79254700
+   34  Bq        -4.21169950     4.21169950    -4.21463901   charge        0.79254700
+   35  Bq        -2.10584975     6.31754926    -4.21463901   charge        0.79254700
+   36  Bq         2.10584975     6.31754926    -4.21463901   charge        0.79254700
+   37  Bq         4.21169950     4.21169950    -4.21463901   charge        0.79254700
+   38  Bq         4.21169950     0.00000000    -4.21463901   charge        0.79254700
+   39  Bq         2.10584975    -2.10584975    -4.21463901   charge        0.79254700
+   40  Bq        -2.10584975    -2.10584975    -4.21463901   charge        0.79254700
+   41  Bq        -4.21169950     6.31754926    -2.08391177   charge        0.79254700
+   42  Bq         4.21169950     6.31754926    -2.08391177   charge        0.79254700
+   43  Bq         4.21169950    -2.10584975    -2.08391177   charge        0.79254700
+   44  Bq        -4.21169950    -2.10584975    -2.08391177   charge        0.79254700
+   45  Bq        -4.21169950     6.31754926    -4.20720694   charge        2.00000000
+   46  Bq         4.21169950     6.31754926    -4.20720694   charge        2.00000000
+   47  Bq         4.21169950    -2.10584975    -4.20720694   charge        2.00000000
+   48  Bq        -4.21169950    -2.10584975    -4.20720694   charge        2.00000000
+   49  Bq        -2.10584975     0.00000000    -2.12125572   charge       -2.79254700
+   50  Bq         2.10584975     0.00000000    -2.12125572   charge       -2.79254700
+   51  Bq         0.00000000     0.00000000    -4.21113173   charge       -2.79254700
+   52  Bq         0.00000000    -2.10584975    -2.12125572   charge       -2.79254700
+   53  Bq        -2.10584975     4.21169950    -2.12125572   charge       -2.79254700
+   54  Bq         2.10584975     4.21169950    -2.12125572   charge       -2.79254700
+   55  Bq        -2.10584975     2.10584975    -4.21113173   charge       -2.79254700
+   56  Bq         0.00000000     4.21169950    -4.21113173   charge       -2.79254700
+   57  Bq         2.10584975     2.10584975    -4.21113173   charge       -2.79254700
+   58  Bq        -4.21169950     2.10584975    -2.12125572   charge       -2.79254700
+   59  Bq         0.00000000     6.31754926    -2.12125572   charge       -2.79254700
+   60  Bq         4.21169950     2.10584975    -2.12125572   charge       -2.79254700
+   61  Bq        -4.21169950     0.00000000    -4.21113173   charge       -2.79254700
+   62  Bq        -4.21169950     4.21169950    -4.21113173   charge       -2.79254700
+   63  Bq        -2.10584975     6.31754926    -4.21113173   charge       -2.79254700
+   64  Bq         2.10584975     6.31754926    -4.21113173   charge       -2.79254700
+   65  Bq         4.21169950     4.21169950    -4.21113173   charge       -2.79254700
+   66  Bq         4.21169950     0.00000000    -4.21113173   charge       -2.79254700
+   67  Bq         2.10584975    -2.10584975    -4.21113173   charge       -2.79254700
+   68  Bq        -2.10584975    -2.10584975    -4.21113173   charge       -2.79254700
+   69  Bq        -4.21169950     6.31754926    -2.12125572   charge       -2.79254700
+   70  Bq         4.21169950     6.31754926    -2.12125572   charge       -2.79254700
+   71  Bq         4.21169950    -2.10584975    -2.12125572   charge       -2.79254700
+   72  Bq        -4.21169950    -2.10584975    -2.12125572   charge       -2.79254700
+ Total Bq charge:   1.154631945610163E-014
+ 
+ 
+                      Basis "ao basis" -> "" (cartesian)
+                      -----
+  O1 (Oxygen)
+  -----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.26617678E+03 -0.005343
+  1 S  3.40870102E+02 -0.039890
+  1 S  7.73631352E+01 -0.178539
+  1 S  2.14796449E+01 -0.464277
+  1 S  6.65894331E+00 -0.443097
+ 
+  2 S  8.09759757E-01  1.000000
+ 
+  3 S  2.35777500E-01  1.000000
+ 
+  4 P  1.77215043E+01  0.043395
+  4 P  3.86355054E+00  0.230941
+  4 P  1.04809209E+00  0.513753
+ 
+  5 P  2.50122300E-01  1.000000
+ 
+  6 D  3.99491334E-01  1.000000
+ 
+  Mg1 (Magnesium)
+  ---------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.42571930E+00  0.026764
+  1 S  8.22625000E-01 -0.223880
+ 
+  2 S  1.07749000E-01  0.620464
+ 
+  3 P  7.69047000E-01 -0.036648
+  3 P  1.88675000E-01  0.243145
+ 
+  4 P  7.51010000E-02  0.554784
+ 
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O1                      user specified              6       15   3s2p1d
+ Mg1                     user specified              4        8   2s2p
+
+
+
+ **** WARNING Zero Coefficient **** on atom "             Mg1"
+ angular momentum value:-1  standard basis set name: "user specified"
+ input line that generated warning:
+   122:    2       1.00000000    0.00000000
+  
+ Local ECP potential is zero and ignored
+  
+
+ **** WARNING Zero Coefficient **** on atom "        bq_Mg2_e"
+ angular momentum value:-1  standard basis set name: "user specified"
+ input line that generated warning:
+   131:    2       1.00000000    0.00000000
+  
+ Local ECP potential is zero and ignored
+  
+                 ECP       "ecp basis" -> "" (cartesian)
+                -----
+  Mg1 (Magnesium) Replaces    10 electrons
+  ----------------------------------------
+             Channel    R-exponent     Exponent     Coefficients
+         ------------ ---------------------------------------------------------
+  1 U-s       Both         2.00        1.732000      14.676000
+ 
+  2 U-p       Both         2.00        1.115000       5.175700
+ 
+  3 U-d       Both         2.00        1.203000      -1.816000
+ 
+  bq_Mg2_e
+  --------
+             Channel    R-exponent     Exponent     Coefficients
+         ------------ ---------------------------------------------------------
+  1 U-s       Both         2.00        1.732000      14.676000
+ 
+  2 U-p       Both         2.00        1.115000       5.175700
+ 
+  3 U-d       Both         2.00        1.203000      -1.816000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                                     bare ecps
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O1                      user specified              6       15   3s2p1d
+ Mg1                     user specified              4        8   2s2p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'         17
+        a"          6
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations: 100
+          AO basis - number of functions:    23
+                     number of shells:    10
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                    Becke 1988 Exchange Functional  1.000          
+              Lee-Yang-Parr Correlation Functional  1.000          
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O1                  0.60       49           8.0       434
+          Mg1                 1.50       88           7.0       590
+          bq_Mg2_e            0.00        0           0.0         0
+          Grid pruning is: on 
+          Number of quadrature shells:   137
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        100 iters           100 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -75.62780958
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.014920
+ 1-e energy   =    -111.827801
+ 2-e energy   =      33.032287
+ HOMO         =      -0.397383
+ LUMO         =       0.036061
+ 
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a"         10 a'      
+    11 a"         12 a'         13 a'         14 a'         15 a"      
+ 
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./bare_ecps.movecs
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+
+ Grid_pts file          = ./bare_ecps.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     30        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  54
+          Stack Space remaining (MW):       26.21            26214108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.6830768912 -7.95D+01  1.81D-01  2.12D+00     0.2
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.0,diis     2    -67.7035206765  7.98D+00  1.80D-01  1.66D+01     0.3
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.0,diis     3    -75.7880270091 -8.08D+00  1.57D-01  1.10D+00     0.3
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis     4    -74.8977885863  8.90D-01  8.74D-03  4.67D+00     0.4
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis     5    -75.0251956738 -1.27D-01  2.48D-02  3.73D+00     0.4
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis     6    -75.3344611061 -3.09D-01  1.98D-02  1.49D+00     0.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis     7    -75.4808071019 -1.46D-01  1.69D-02  5.55D-01     0.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis     8    -75.5550446183 -7.42D-02  1.48D-01  1.13D-01     0.6
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis     9    -75.4877500720  6.73D-02  2.57D-03  3.84D+00     0.6
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+  Resetting Diis
+ d= 0,ls=0.5,diis    10    -75.4747390112  1.30D-02  1.16D-03  3.92D+00     0.7
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    11    -75.4766640521 -1.93D-03  1.16D-01  3.88D+00     0.7
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    12    -75.2392717715  2.37D-01  4.32D-02  7.54D+00     0.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    13    -75.6592978277 -4.20D-01  1.51D-02  3.01D+00     0.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    14    -75.8487702792 -1.89D-01  8.42D-03  1.13D+00     0.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    15    -75.9212948441 -7.25D-02  7.06D-03  4.35D-01     0.9
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    16    -75.9586744426 -3.74D-02  4.16D-03  1.28D-01     0.9
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    17    -75.9706551874 -1.20D-02  2.21D-03  4.50D-02     1.0
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    18    -75.9742470307 -3.59D-03  1.55D-03  2.54D-02     1.0
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    19    -75.9760709127 -1.82D-03  1.12D-03  1.61D-02     1.1
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    20    -75.9771123509 -1.04D-03  9.06D-04  1.07D-02     1.1
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    21    -75.9778373869 -7.25D-04  7.32D-04  6.68D-03     1.2
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    22    -75.9783048751 -4.67D-04  5.46D-04  4.10D-03     1.2
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    23    -75.9785593319 -2.54D-04  4.34D-04  2.82D-03     1.2
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    24    -75.9787280541 -1.69D-04  3.48D-04  1.94D-03     1.3
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    25    -75.9788395405 -1.11D-04  2.91D-04  1.36D-03     1.3
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    26    -75.9789194036 -7.99D-05  2.34D-04  9.24D-04     1.4
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    27    -75.9789713696 -5.20D-05  1.95D-04  6.46D-04     1.4
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    28    -75.9790076803 -3.63D-05  1.58D-04  4.51D-04     1.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    29    -75.9790319878 -2.43D-05  1.35D-04  3.21D-04     1.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    30    -75.9790494876 -1.75D-05  1.09D-04  2.28D-04     1.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    31    -75.9790611703 -1.17D-05  8.88D-05  1.65D-04     1.6
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    32    -75.9790689294 -7.76D-06  7.66D-05  1.26D-04     1.6
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    33    -75.9790747149 -5.79D-06  6.80D-05  9.60D-05     1.7
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    34    -75.9790792249 -4.51D-06  5.90D-05  7.25D-05     1.7
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    35    -75.9790825231 -3.30D-06  5.24D-05  5.56D-05     1.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    36    -75.9790850049 -2.48D-06  4.55D-05  4.30D-05     1.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    37    -75.9790868229 -1.82D-06  4.21D-05  3.41D-05     1.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    38    -75.9790883156 -1.49D-06  3.87D-05  2.68D-05     1.9
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    39    -75.9790895204 -1.20D-06  3.54D-05  2.10D-05     1.9
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    40    -75.9790904532 -9.33D-07  3.64D-05  1.67D-05     2.0
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    41    -75.9790912908 -8.38D-07  3.47D-05  1.30D-05     2.0
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    42    -75.9790920079 -7.17D-07  3.22D-05  9.92D-06     2.1
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    43    -75.9790925818 -5.74D-07  3.07D-05  7.56D-06     2.1
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    44    -75.9790930485 -4.67D-07  2.63D-05  5.76D-06     2.2
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    45    -75.9790933080 -2.60D-07  2.34D-05  5.10D-06     2.2
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    46    -75.9790935098 -2.02D-07  2.22D-05  4.62D-06     2.2
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    47    -75.9790936818 -1.72D-07  2.06D-05  4.25D-06     2.3
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    48    -75.9790938379 -1.56D-07  1.98D-05  3.91D-06     2.3
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    49    -75.9790939784 -1.40D-07  1.92D-05  3.60D-06     2.4
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    50    -75.9790941222 -1.44D-07  1.85D-05  3.23D-06     2.4
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    51    -75.9790942541 -1.32D-07  1.65D-05  2.90D-06     2.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    52    -75.9790943795 -1.25D-07  1.57D-05  2.49D-06     2.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    53    -75.9790944847 -1.05D-07  1.71D-05  2.21D-06     2.5
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    54    -75.9790945921 -1.07D-07  1.64D-05  1.97D-06     2.6
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    55    -75.9790946908 -9.88D-08  1.58D-05  1.73D-06     2.6
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    56    -75.9790947782 -8.73D-08  1.44D-05  1.54D-06     2.7
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    57    -75.9790948473 -6.91D-08  1.35D-05  1.42D-06     2.7
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    58    -75.9790949011 -5.39D-08  1.26D-05  1.35D-06     2.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    59    -75.9790949558 -5.47D-08  1.20D-05  1.25D-06     2.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    60    -75.9790950018 -4.60D-08  1.14D-05  1.18D-06     2.8
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    61    -75.9790950450 -4.32D-08  1.10D-05  1.11D-06     2.9
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    62    -75.9790950857 -4.07D-08  1.11D-05  1.05D-06     2.9
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    63    -75.9790951305 -4.48D-08  1.04D-05  9.61D-07     3.0
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    64    -75.9790951711 -4.06D-08  1.03D-05  8.78D-07     3.0
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+ d= 0,ls=0.5,diis    65    -75.9790952090 -3.79D-08  9.78D-06  8.05D-07     3.1
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+
+
+         Total DFT energy =      -75.979095244749
+      One electron energy =     -114.835281007353
+           Coulomb energy =       44.061712004195
+    Exchange-Corr. energy =       -8.986119958395
+ Nuclear repulsion energy =        3.780593716803
+
+ Numeric. integr. density =        9.999999694206
+
+     Total iterative time =      3.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                4.0          4.0
+                     a"                1.0          1.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.851179D+01  Symmetry=a'
+              MO Center=  7.1D-02,  1.3D+00, -8.6D-21, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.988508  1 O  s                  3      0.081035  1 O  s          
+     2     -0.064851  1 O  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-5.283343D-01  Symmetry=a'
+              MO Center=  7.0D-02,  1.2D+00,  6.1D-18, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.687180  1 O  s                  1      0.302701  1 O  s          
+     3      0.287127  1 O  s                 13      0.081997  1 O  dyy        
+    10      0.059938  1 O  dxx               15      0.054997  1 O  dzz        
+    17      0.038705  2 Mg s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-6.404402D-02  Symmetry=a'
+              MO Center=  1.4D-02,  5.9D-01,  4.9D-15, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.553821  2 Mg s                  5     -0.491467  1 O  py         
+     8     -0.407536  1 O  py                16      0.147068  2 Mg s          
+    22     -0.113811  2 Mg py                 2     -0.079297  1 O  s          
+     4     -0.050103  1 O  px                 7     -0.041210  1 O  px         
+    19      0.034941  2 Mg py                 3     -0.029718  1 O  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-9.946419D-03  Symmetry=a'
+              MO Center=  7.8D-02,  1.1D+00, -3.3D-14, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.585355  1 O  px                 7      0.498163  1 O  px         
+    21      0.178418  2 Mg px                 3      0.116450  1 O  s          
+    22      0.093501  2 Mg py                 2     -0.073929  1 O  s          
+     5     -0.073444  1 O  py                18      0.059007  2 Mg px         
+     8     -0.058476  1 O  py                15     -0.055910  1 O  dzz        
+ 
+ Vector    5  Occ=2.000000D+00  E= 5.931540D-03  Symmetry=a"
+              MO Center=  6.7D-02,  1.2D+00, -2.2D-10, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.625430  1 O  pz                 9      0.521446  1 O  pz         
+    20      0.084672  2 Mg pz         
+ 
+ Vector    6  Occ=0.000000D+00  E= 7.100569D-03  Symmetry=a'
+              MO Center= -1.1D-01, -9.6D-01,  2.2D-10, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.817130  2 Mg s                  3      0.432204  1 O  s          
+    22     -0.365880  2 Mg py                 5      0.320479  1 O  py         
+     8      0.273185  1 O  py                 2     -0.196586  1 O  s          
+    16      0.193728  2 Mg s                 19     -0.142845  2 Mg py         
+    13     -0.126484  1 O  dyy               10     -0.103688  1 O  dxx        
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.042256D-01  Symmetry=a'
+              MO Center=  1.1D-01, -7.7D-01, -1.5D-15, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.905304  2 Mg px                 7     -0.252376  1 O  px         
+     4     -0.196632  1 O  px                17      0.122359  2 Mg s          
+    18      0.108969  2 Mg px                22      0.063583  2 Mg py         
+    19     -0.058698  2 Mg py                 8      0.050844  1 O  py         
+     2     -0.049890  1 O  s                  5      0.042957  1 O  py         
+ 
+ Vector    8  Occ=0.000000D+00  E= 2.051369D-01  Symmetry=a"
+              MO Center= -4.8D-02, -8.5D-01,  3.8D-16, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.718637  2 Mg pz                20      0.344068  2 Mg pz         
+     9     -0.172423  1 O  pz                 6     -0.124930  1 O  pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.407313D-01  Symmetry=a'
+              MO Center= -1.2D-01, -5.4D-01,  2.9D-15, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.374528  1 O  s                 22     -1.031637  2 Mg py         
+    17     -0.729873  2 Mg s                  8     -0.355640  1 O  py         
+    10     -0.274775  1 O  dxx               15     -0.251852  1 O  dzz        
+    13     -0.244356  1 O  dyy                2     -0.227530  1 O  s          
+     5     -0.206198  1 O  py                18      0.159580  2 Mg px         
+ 
+ Vector   10  Occ=0.000000D+00  E= 4.630388D-01  Symmetry=a'
+              MO Center= -4.3D-02, -8.4D-01, -9.3D-17, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.604154  2 Mg px                21     -1.364088  2 Mg px         
+    19      0.407825  2 Mg py                22     -0.226809  2 Mg py         
+     3     -0.123354  1 O  s                  8      0.107969  1 O  py         
+    17      0.101424  2 Mg s                 11     -0.078707  1 O  dxy        
+     5      0.066717  1 O  py                15      0.057437  1 O  dzz        
+ 
+ Vector   11  Occ=0.000000D+00  E= 5.533351D-01  Symmetry=a'
+              MO Center= -3.3D-02, -1.2D+00,  1.2D-15, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.781843  2 Mg py                 3      1.618129  1 O  s          
+    22     -1.548053  2 Mg py                 2     -0.703090  1 O  s          
+    13     -0.530997  1 O  dyy               10     -0.436513  1 O  dxx        
+    15     -0.411933  1 O  dzz               18     -0.326016  2 Mg px         
+    21      0.321245  2 Mg px                 8      0.261531  1 O  py         
+ 
+ Vector   12  Occ=0.000000D+00  E= 5.702130D-01  Symmetry=a"
+              MO Center= -4.7D-02, -8.5D-01, -1.2D-15, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.604658  2 Mg pz                23     -1.522838  2 Mg pz         
+    14     -0.110104  1 O  dyz                9      0.086115  1 O  pz         
+     6     -0.041309  1 O  pz         
+ 
+ Vector   13  Occ=0.000000D+00  E= 9.436827D-01  Symmetry=a'
+              MO Center=  2.1D-01,  1.7D+00,  3.0D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.547628  1 O  s                  2     -2.155663  1 O  s          
+    15     -0.767443  1 O  dzz               13     -0.730932  1 O  dyy        
+    10     -0.697921  1 O  dxx                5     -0.599849  1 O  py         
+     8      0.601340  1 O  py                22     -0.413747  2 Mg py         
+     1     -0.260701  1 O  s                 19      0.229148  2 Mg py         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.002418D+00  Symmetry=a'
+              MO Center=  2.9D-02,  1.4D+00, -7.4D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7     -0.961638  1 O  px                 4      0.888868  1 O  px         
+    11     -0.399172  1 O  dxy                3     -0.218620  1 O  s          
+    13      0.194772  1 O  dyy               21      0.181538  2 Mg px         
+     8      0.169015  1 O  py                15      0.166951  1 O  dzz        
+     5     -0.163557  1 O  py                18     -0.058488  2 Mg px         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.024737D+00  Symmetry=a"
+              MO Center=  7.8D-02,  1.5D+00,  6.8D-16, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.928546  1 O  pz                 6      0.850572  1 O  pz         
+    14     -0.719197  1 O  dyz               23      0.174897  2 Mg pz         
+    20     -0.089084  2 Mg pz         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.085975D+00  Symmetry=a'
+              MO Center=  1.7D-01,  1.1D+00, -6.9D-15, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.692725  1 O  dxy                3     -0.602055  1 O  s          
+     2      0.302978  1 O  s                 13      0.300677  1 O  dyy        
+    18      0.271626  2 Mg px                 7     -0.238176  1 O  px         
+     4      0.200909  1 O  px                22      0.144917  2 Mg py         
+    15      0.135297  1 O  dzz               19     -0.125870  2 Mg py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.086197D+00  Symmetry=a"
+              MO Center=  1.9D-02,  1.3D+00,  8.2D-15, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.713034  1 O  dxz               14      0.231289  1 O  dyz        
+     9     -0.079271  1 O  pz                 6      0.069361  1 O  pz         
+    20      0.067739  2 Mg pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 1.096718D+00  Symmetry=a"
+              MO Center=  1.1D-01,  9.4D-01, -4.3D-17, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.590427  1 O  dyz                9     -0.448003  1 O  pz         
+     6      0.384014  1 O  pz                20      0.309615  2 Mg pz         
+    12     -0.255525  1 O  dxz               23     -0.051540  2 Mg pz         
+ 
+ Vector   19  Occ=0.000000D+00  E= 1.097330D+00  Symmetry=a'
+              MO Center= -1.0D-01,  1.3D+00, -1.2D-15, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.433659  1 O  s                 13     -1.125314  1 O  dyy        
+     2     -0.851130  1 O  s                 22     -0.388529  2 Mg py         
+    10      0.379900  1 O  dxx                8     -0.321254  1 O  py         
+    11      0.280696  1 O  dxy                5      0.278374  1 O  py         
+    19      0.242918  2 Mg py                 7     -0.172616  1 O  px         
+ 
+ Vector   20  Occ=0.000000D+00  E= 1.128971D+00  Symmetry=a'
+              MO Center=  2.6D-02,  1.3D+00, -3.4D-16, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.973584  1 O  dzz               10     -0.689395  1 O  dxx        
+    13     -0.222007  1 O  dyy                2     -0.132713  1 O  s          
+     3      0.118173  1 O  s                  7      0.091454  1 O  px         
+     4     -0.079772  1 O  px                22     -0.080154  2 Mg py         
+     8     -0.069362  1 O  py                 5      0.061791  1 O  py         
+ 
+ Vector   21  Occ=0.000000D+00  E= 1.225550D+00  Symmetry=a'
+              MO Center=  3.6D-02,  4.0D-01, -1.7D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.378100  1 O  dyy                8     -1.115808  1 O  py         
+     3     -1.005126  1 O  s                 19     -0.923674  2 Mg py         
+    17     -0.659850  2 Mg s                  5      0.628612  1 O  py         
+    15      0.461977  1 O  dzz               10      0.458828  1 O  dxx        
+    22      0.208424  2 Mg py                 1     -0.172765  1 O  s          
+ 
+ Vector   22  Occ=0.000000D+00  E= 2.486248D+00  Symmetry=a'
+              MO Center=  6.5D-02,  1.3D+00,  2.8D-18, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     22.987076  1 O  s                  2     -9.801638  1 O  s          
+    10     -7.351694  1 O  dxx               15     -7.321515  1 O  dzz        
+    13     -7.041716  1 O  dyy               17     -0.724201  2 Mg s          
+     8     -0.600090  1 O  py                22     -0.489246  2 Mg py         
+    19     -0.241131  2 Mg py                 5      0.223581  1 O  py         
+ 
+ Vector   23  Occ=0.000000D+00  E= 4.029970D+00  Symmetry=a'
+              MO Center= -4.5D-02, -8.1D-01,  1.6D-18, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.923597  1 O  s                  2     -1.234861  1 O  s          
+    16     -1.167785  2 Mg s                 13     -0.920489  1 O  dyy        
+    10     -0.842616  1 O  dxx               15     -0.841390  1 O  dzz        
+    17     -0.514795  2 Mg s                 22     -0.178258  2 Mg py         
+     8     -0.082587  1 O  py                 1     -0.031923  1 O  s          
+ 
+ Nuclear repulsion energy =   4.01953210343439     
+ Bq nuclear interaction energy = -0.238938386631314     
+
+ center of mass
+ --------------
+ x =   0.00001629 y =   0.00029127 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         151.569982153802          -8.475241313035           0.000000000000
+          -8.475241313035           0.473904623419           0.000000000000
+           0.000000000000           0.000000000000         152.043886777221
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
+ 
+     1   1 0 0     -0.244538     -0.566732     -0.566732      0.888926
+     1   0 1 0     -4.548477    -10.222948    -10.222948     15.897418
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
+ 
+     2   2 0 0     -8.440872     -4.299455     -4.299455      0.158038
+     2   1 1 0     -0.631433     -1.728879     -1.728879      2.826325
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -10.707933    -30.626756    -30.626756     50.545579
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -7.782452     -3.891226     -3.891226      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations: 100
+          AO basis - number of functions:    23
+                     number of shells:    10
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                    Becke 1988 Exchange Functional  1.000          
+              Lee-Yang-Parr Correlation Functional  1.000          
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O1                  0.60       49           8.0       434
+          Mg1                 1.50       88           7.0       590
+          bq_Mg2_e            0.00        0           0.0         0
+          Grid pruning is: on 
+          Number of quadrature shells:   137
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        100 iters           100 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                                     bare ecps
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O1      0.133339   2.384613   0.000000   -0.041402   0.059373   0.000000
+   2 Mg1    -0.088893  -1.589742   0.000000   -0.008598  -0.062523   0.000000
+   3 bq_M    0.040506   2.387633  -3.979479    0.002233  -0.001902   0.052499
+   4 bq_M    0.169904   6.365008   0.000000   -0.000403  -0.036472   0.000000
+   5 bq_M    0.040506   2.387633   3.979479    0.002233  -0.001902  -0.052499
+   6 bq_M   -3.876985   2.515083   0.000000    0.047710  -0.005624   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |       0.05   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |       0.05   |
+                 ----------------------------------------
+                              NWChem Property Module
+                              ----------------------
+ 
+ 
+                                     bare ecps
+ 
+ scftyp:RHF
+ theory:dft                           
+
+ Task  times  cpu:        3.2s     wall:        3.2s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        43	        57
+	current total bytes		         0	         0
+	maximum total bytes		 271442584	  22511032
+	maximum total K-bytes		    271443	     22512
+	maximum total M-bytes		       272	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:        3.3s     wall:        3.3s
diff --git a/QA/tests/bas_details/bas_details.nw b/QA/tests/bas_details/bas_details.nw
new file mode 100644
index 0000000000..0f7c782542
--- /dev/null
+++ b/QA/tests/bas_details/bas_details.nw
@@ -0,0 +1,64 @@
+start
+
+title "test basis details keyword"
+
+echo
+
+geometry
+C     0.000000     0.000000     0.000000
+H     0.000000     0.000000     1.089000
+H     1.026719     0.000000    -0.363000
+H    -0.513360    -0.889165    -0.363000
+H    -0.513360     0.889165    -0.363000
+end
+
+basis b1 
+*  details library aug-cc-pvdz
+end
+
+basis b2 bse 
+*  library aug-cc-pvdz
+end
+
+basis b3 spherical
+*   library aug-cc-pvdz
+end
+
+basis b4 
+*   library aug-cc-pvdz
+end
+
+set "ao basis" b1
+
+dft
+vectors  output b1.mos
+print low
+end
+
+task dft
+
+set "ao basis" b2
+
+dft
+vectors input project b1 b1.mos output b2.mos
+end
+
+task dft
+
+set "ao basis" b3
+
+dft
+vectors input project b2 b2.mos output b3.mos
+end
+
+task dft
+
+
+set "ao basis" b4
+
+dft
+vectors input project b3 b3.mos output b4.mos
+end
+
+task dft
+
diff --git a/QA/tests/bas_details/bas_details.out b/QA/tests/bas_details/bas_details.out
new file mode 100644
index 0000000000..b387bded13
--- /dev/null
+++ b/QA/tests/bas_details/bas_details.out
@@ -0,0 +1,836 @@
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+start
+
+title "test basis details keyword"
+
+echo
+
+geometry
+C     0.000000     0.000000     0.000000
+H     0.000000     0.000000     1.089000
+H     1.026719     0.000000    -0.363000
+H    -0.513360    -0.889165    -0.363000
+H    -0.513360     0.889165    -0.363000
+end
+
+basis b1
+*  details library aug-cc-pvdz
+end
+
+basis b2 bse
+*  library aug-cc-pvdz
+end
+
+basis b3 spherical
+*   library aug-cc-pvdz
+end
+
+basis b4
+*   library aug-cc-pvdz
+end
+
+set "ao basis" b1
+
+dft
+vectors  output b1.mos
+print low
+end
+
+task dft
+
+set "ao basis" b2
+
+dft
+vectors input project b1 b1.mos output b2.mos
+end
+
+task dft
+
+set "ao basis" b3
+
+dft
+vectors input project b2 b2.mos output b3.mos
+end
+
+task dft
+
+
+set "ao basis" b4
+
+dft
+vectors input project b3 b3.mos output b4.mos
+end
+
+task dft
+
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Wed Dec 14 18:04:30 2022
+
+    compiled        = Wed_Dec_14_18:03:49_2022
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4232-g9621f8a386
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
+    prefix          = bas_details.
+    data base       = ./bas_details.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                            test basis details keyword
+                            --------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ TD  symmetry detected
+
+          ------
+          auto-z
+          ------
+  Looking for out-of-plane bends
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     0.00000000     0.00000000     0.00000000
+    2 H                    1.0000    -0.62873455     0.62873455     0.62873455
+    3 H                    1.0000     0.62873455    -0.62873455     0.62873455
+    4 H                    1.0000    -0.62873455    -0.62873455    -0.62873455
+    5 H                    1.0000     0.62873455     0.62873455    -0.62873455
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      13.4477252140
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name              Td       
+ Group number             42
+ Group order              24
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.08900
+    2 Stretch                  1     3                       1.08900
+    3 Stretch                  1     4                       1.08900
+    4 Stretch                  1     5                       1.08900
+    5 Bend                     2     1     3               109.47122
+    6 Bend                     2     1     4               109.47122
+    7 Bend                     2     1     5               109.47122
+    8 Bend                     3     1     4               109.47122
+    9 Bend                     3     1     5               109.47122
+   10 Bend                     4     1     5               109.47122
+ 
+ 
+            XYZ format geometry
+            -------------------
+     5
+ geometry
+ C                     0.00000000     0.00000000     0.00000000
+ H                    -0.62873455     0.62873455     0.62873455
+ H                     0.62873455    -0.62873455     0.62873455
+ H                    -0.62873455    -0.62873455    -0.62873455
+ H                     0.62873455     0.62873455    -0.62873455
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |     2.05791  |     1.08900
+    3 H                |   1 C                |     2.05791  |     1.08900
+    4 H                |   1 C                |     2.05791  |     1.08900
+    5 H                |   1 C                |     2.05791  |     1.08900
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |   3 H                |   109.47
+    2 H                |   1 C                |   4 H                |   109.47
+    2 H                |   1 C                |   5 H                |   109.47
+    3 H                |   1 C                |   4 H                |   109.47
+    3 H                |   1 C                |   5 H                |   109.47
+    4 H                |   1 C                |   5 H                |   109.47
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          6
+ ==============================================================================
+
+
+
+
+
+ Summary of "b1" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b2" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b3" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b4" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b1" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b1" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./b1.mos
+   Time after variat. SCF:      0.4
+   Time prior to 1st pass:      0.4
+
+
+         Total DFT energy =      -40.098721470454
+      One electron energy =      -79.817762448480
+           Coulomb energy =       32.731732491192
+    Exchange-Corr. energy =       -6.460416727190
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610713
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b2" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b2" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b2.mos
+   Time after variat. SCF:      0.7
+   Time prior to 1st pass:      0.7
+
+
+         Total DFT energy =      -40.098721474766
+      One electron energy =      -79.817417679667
+           Coulomb energy =       32.731340846306
+    Exchange-Corr. energy =       -6.460369855430
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610781
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b3" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b3" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b3.mos
+   Time after variat. SCF:      1.0
+   Time prior to 1st pass:      1.0
+
+
+         Total DFT energy =      -40.098721474784
+      One electron energy =      -79.817393093582
+           Coulomb energy =       32.731313156390
+    Exchange-Corr. energy =       -6.460366751616
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610778
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b4" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b4" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       25   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b4.mos
+   Time after variat. SCF:      1.3
+   Time prior to 1st pass:      1.3
+
+
+         Total DFT energy =      -40.100836427564
+      One electron energy =      -79.804187567806
+           Coulomb energy =       32.702475992294
+    Exchange-Corr. energy =       -6.446850066076
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005618093
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 74, address 0x7fedf6985698:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x7fedf6985700
+	index for client space:		17581915250195
+	total number of bytes:		268435568
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        25	        55
+	current total bytes		 268435568	         0
+	maximum total bytes		 273176464	  22512552
+	maximum total K-bytes		    273177	     22513
+	maximum total M-bytes		       274	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        1.6s     wall:        1.6s
diff --git a/QA/tests/carbon-frac-so/carbon-frac-so.nw b/QA/tests/carbon-frac-so/carbon-frac-so.nw
index 62d2202ad2..740ce20128 100644
--- a/QA/tests/carbon-frac-so/carbon-frac-so.nw
+++ b/QA/tests/carbon-frac-so/carbon-frac-so.nw
@@ -24,7 +24,7 @@ dft
 end
 
 relativistic
- zora
+ zora on
 end
 task sodft energy
 
diff --git a/QA/tests/carbon-frac-so/carbon-frac-so.out b/QA/tests/carbon-frac-so/carbon-frac-so.out
index d0ce1bc09c..ea2c87524c 100644
--- a/QA/tests/carbon-frac-so/carbon-frac-so.out
+++ b/QA/tests/carbon-frac-so/carbon-frac-so.out
@@ -1,4 +1,4 @@
- argument  1 = carbon-frac-so.nw
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw
 
 
 
@@ -29,7 +29,7 @@ dft
 end
 
 relativistic
- zora
+ zora on
 end
 task sodft energy
 
@@ -43,15 +43,15 @@ task sodft energy
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.3
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2013
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -76,20 +76,21 @@ task sodft energy
            Job information
            ---------------
 
-    hostname        = orion
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Apr 23 12:14:10 2014
+    hostname        = WD86392
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Sat Mar 25 00:04:05 2023
 
-    compiled        = Tue_Apr_22_14:35:59_2014
-    source          = /home/niri/nwchem/nwchem-tddft-grad-merge
-    nwchem branch   = Development
-    nwchem revision = 25498
-    ga revision     = 10472
-    input           = carbon-frac-so.nw
+    compiled        = Sat_Mar_25_00:03:14_2023
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = bca010ea
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw
     prefix          = carbon-frac-so.
     data base       = ./carbon-frac-so.db
     status          = startup
-    nproc           =        4
+    nproc           =        1
     time left       =     -1s
 
 
@@ -97,10 +98,10 @@ task sodft energy
            Memory information
            ------------------
 
-    heap     =    4194298 doubles =     32.0 Mbytes
-    stack    =    4194303 doubles =     32.0 Mbytes
+    heap     =    4194300 doubles =     32.0 Mbytes
+    stack    =    4194305 doubles =     32.0 Mbytes
     global   =    8388608 doubles =     64.0 Mbytes (distinct from heap & stack)
-    total    =   16777209 doubles =    128.0 Mbytes
+    total    =   16777213 doubles =    128.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -156,9 +157,6 @@ task sodft energy
  geometry
  C                     0.00000000     0.00000000     0.00000000
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-tddft-grad-merge/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -210,8 +208,6 @@ task sodft energy
  C                           6-31G                   5        9   3s2p
 
 
-  WARNING: CD fitting not compatible with spinorbit
-  WARNING: disabling CD fitting
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -234,13 +230,13 @@ task sodft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:     9
                      number of shells:     5
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -267,23 +263,23 @@ task sodft energy
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-10
+          Schwarz screening/accCoul:  1.00D-10
 
  Performing spin-orbit DFT (SO-DFT) calculations
  -----------------------------------------------
@@ -307,7 +303,7 @@ task sodft energy
 
  Grid_pts file          = ./carbon-frac-so.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =      1976
+ Max. records in memory =      9        Max. recs in file   =   1697378
 
 
  Wrote atomic ZORA corrections to ./carbon-frac-so.zora_so
@@ -327,189 +323,223 @@ task sodft energy
  HOMO         =      -0.057689
  LUMO         =      -0.057689
 
-  frac. electrons    5.80000000000000       vs                     6
+  frac. electrons    5.7999999999999989       vs                     6
      tr(P*S):    0.5800000E+01
-   Time prior to 1st pass:      0.6
+   Time prior to 1st pass:      0.2
      tr(P*S):    0.5800000E+01
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        4.16             4156442
-          Stack Space remaining (MW):        4.19             4193204
+           Heap Space remaining (MW):        4.08             4082724
+          Stack Space remaining (MW):        4.19             4193244
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -37.6250568339 -3.76D+01  1.79D-02  2.48D-02     0.6
+ d= 0,ls=0.0,diis     1    -37.6250568656 -3.76D+01  1.79D-02  2.48D-02     0.2
                                                      1.79D-02  2.48D-02
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     2    -37.6421700430 -1.71D-02  4.24D-03  5.27D-03     0.7
+ d= 0,ls=0.5,diis     2    -37.6421700747 -1.71D-02  4.24D-03  5.27D-03     0.2
                                                      4.24D-03  5.27D-03
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     3    -37.6451921975 -3.02D-03  1.45D-03  6.24D-04     0.8
+ d= 0,ls=0.5,diis     3    -37.6451922292 -3.02D-03  1.45D-03  6.24D-04     0.2
                                                      1.45D-03  6.24D-04
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     4    -37.6456146342 -4.22D-04  4.74D-04  7.63D-05     0.8
+ d= 0,ls=0.5,diis     4    -37.6456146659 -4.22D-04  4.74D-04  7.63D-05     0.2
                                                      4.74D-04  7.63D-05
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     5    -37.6456749242 -6.03D-05  1.72D-04  1.05D-05     0.9
+ d= 0,ls=0.5,diis     5    -37.6456749242 -6.03D-05  1.72D-04  1.05D-05     0.2
                                                      1.72D-04  1.05D-05
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     6    -37.6456843334 -9.41D-06  6.51D-05  1.54D-06     0.9
+ d= 0,ls=0.5,diis     6    -37.6456843334 -9.41D-06  6.51D-05  1.54D-06     0.3
                                                      6.51D-05  1.54D-06
   Singularity in Pulay matrix. Error and Fock matrices removed. 
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     7    -37.6456858388 -1.51D-06  2.55D-05  2.33D-07     1.0
+ d= 0,ls=0.5,diis     7    -37.6456858388 -1.51D-06  2.55D-05  2.33D-07     0.3
                                                      2.55D-05  2.33D-07
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     8    -37.6456860838 -2.45D-07  1.02D-05  3.64D-08     1.0
+ d= 0,ls=0.5,diis     8    -37.6456860838 -2.45D-07  1.02D-05  3.64D-08     0.3
                                                      1.02D-05  3.64D-08
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     9    -37.6456861241 -4.03D-08  4.10D-06  5.82D-09     1.1
+ d= 0,ls=0.5,diis     9    -37.6456861241 -4.03D-08  4.10D-06  5.82D-09     0.3
                                                      4.10D-06  5.82D-09
+  zoraso: enough mem for repl
 
 
-         Total DFT energy =    -37.645686130828
-      One electron energy =    -49.839700217438
-           Coulomb energy =     17.152774907349
-    Exchange-Corr. energy =     -4.958760820740
- Nuclear repulsion energy =      0.000000000000
+      Total SO-DFT energy =      -37.645686130829
+      One electron energy =      -49.839700217438
+           Coulomb energy =       17.152774907348
+    Exchange-Corr. energy =       -4.958760820739
+ Nuclear repulsion energy =        0.000000000000
 
-       Scaling correction =      0.009027622823
+       Scaling correction =        0.009027622823
 
- Numeric. integr. density =      5.799999590183
+ Numeric. integr. density =        5.799999590183
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    2  Occ=1.000000D+00  E=-1.049214D+01
-              MO Center= -2.9D-16, -3.0D-16, -2.9D-16, r^2= 2.5D-02
+ Vector    1  Occ=1.000000D+00  E=-1.049214D+01
+              MO Center= -1.6D-18, -2.0D-18, -1.8D-18, r^2= 2.8D-02
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     1    -0.943241   0.318301  1 C  s          
+     1    -0.995500   0.000000  1 C  s                  2    -0.027118  -0.000000  1 C  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.049214D+01
+              MO Center= -5.2D-38,  5.6D-37,  2.0D-37, r^2= 2.5D-33
+  Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
+  ----     -------------------  ------------         ----     -------------------  ------------
+    10     0.995500   0.000405  1 C  s                 11     0.027118   0.000011  1 C  s          
 
  Vector    3  Occ=1.000000D+00  E=-6.466583D-01
-              MO Center= -2.3D-20, -5.4D-21, -1.7D-20, r^2= 3.9D-08
+              MO Center=  3.1D-16, -4.4D-17,  4.6D-17, r^2= 8.0D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    15    -0.566236   0.000000  1 C  s                 11    -0.508125   0.000000  1 C  s          
-    10     0.232249   0.000000  1 C  s          
+     6     0.566236   0.000000  1 C  s                  2     0.508125  -0.000000  1 C  s          
+     1    -0.232249  -0.000000  1 C  s          
 
  Vector    4  Occ=1.000000D+00  E=-6.466583D-01
-              MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 8.0D-02
+              MO Center=  6.6D-36, -1.9D-35, -3.6D-35, r^2= 6.0D-31
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     6    -0.178855  -0.537247  1 C  s                  2    -0.160500  -0.482111  1 C  s          
-     1     0.073360   0.220359  1 C  s          
+    15     0.566184  -0.007688  1 C  s                 11     0.508078  -0.006899  1 C  s          
+    10    -0.232228   0.003153  1 C  s          
 
  Vector    5  Occ=3.000000D-01  E=-2.398775D-01
-              MO Center=  3.7D-14,  5.0D-27,  4.3D-17, r^2= 3.3D-01
+              MO Center= -1.2D-16,  5.7D-18, -1.3D-17, r^2= 3.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     4     0.000000  -0.368970  1 C  py                 3     0.368970   0.000000  1 C  px         
-    14    -0.368970   0.000000  1 C  pz                 8     0.000000  -0.281079  1 C  py         
-     7     0.281079   0.000000  1 C  px                18    -0.281079   0.000000  1 C  pz         
+     3    -0.366227   0.018098  1 C  px                 4     0.018098   0.366227  1 C  py         
+    14     0.366227  -0.018098  1 C  pz                 7    -0.278990   0.013787  1 C  px         
+     8     0.013787   0.278990  1 C  py                18     0.278990  -0.013787  1 C  pz         
+    12    -0.040960   0.003956  1 C  px                13    -0.003956  -0.040960  1 C  py         
+     5    -0.040960   0.003956  1 C  pz                16    -0.031203   0.003014  1 C  px         
 
  Vector    6  Occ=3.000000D-01  E=-2.398775D-01
-              MO Center= -4.1D-17,  7.6D-27,  1.4D-15, r^2= 1.4D-02
+              MO Center=  1.0D-18, -8.8D-19, -8.6D-18, r^2= 1.8D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    13     0.361213  -0.075256  1 C  py                12    -0.075256  -0.361213  1 C  px         
-     5    -0.075256  -0.361213  1 C  pz                17     0.275170  -0.057330  1 C  py         
-    16    -0.057330  -0.275170  1 C  px                 9    -0.057330  -0.275170  1 C  pz         
+    12     0.265113  -0.253308  1 C  px                13     0.253308   0.265113  1 C  py         
+     5     0.265113  -0.253308  1 C  pz                16     0.201962  -0.192968  1 C  px         
+    17     0.192968   0.201962  1 C  py                 9     0.201962  -0.192968  1 C  pz         
+    14     0.031053  -0.027001  1 C  pz                 3    -0.031053   0.027001  1 C  px         
+     4     0.027001   0.031053  1 C  py                18     0.023656  -0.020570  1 C  pz         
 
  Vector    7  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center=  9.4D-15,  4.1D-15,  2.0D-14, r^2= 1.3D-01
+              MO Center= -8.4D-17,  1.9D-17,  4.9D-17, r^2= 4.2D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    13    -0.031668   0.496895  1 C  py                17    -0.024169   0.379226  1 C  py         
-    12    -0.290347  -0.084619  1 C  px                16    -0.221591  -0.064580  1 C  px         
-     5    -0.206547   0.052951  1 C  pz                 9    -0.157635   0.040412  1 C  pz         
+     4     0.079557  -0.443348  1 C  py                 3    -0.351603  -0.013689  1 C  px         
+     8     0.060717  -0.338360  1 C  py                 7    -0.268341  -0.010447  1 C  px         
+     5     0.206790  -0.002893  1 C  pz                 9     0.157821  -0.002208  1 C  pz         
+    12    -0.146819   0.016069  1 C  px                14     0.091745   0.065868  1 C  pz         
+    16    -0.112051   0.012264  1 C  px                18     0.070019   0.050270  1 C  pz         
 
  Vector    8  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center=  1.4D-14,  2.9D-16, -3.0D-16, r^2= 1.3D-01
+              MO Center= -1.2D-16, -1.3D-17, -7.9D-17, r^2= 4.8D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    14    -0.520254   0.000000  1 C  pz                18    -0.397054   0.000000  1 C  pz         
-     4    -0.004713   0.288255  1 C  py                 3    -0.231999   0.004713  1 C  px         
-     8    -0.003597   0.219994  1 C  py                 7    -0.177060   0.003597  1 C  px         
+    14     0.379838   0.042548  1 C  pz                 3     0.371334   0.002880  1 C  px         
+    18     0.289889   0.032472  1 C  pz                 7     0.283399   0.002198  1 C  px         
+    12    -0.242869   0.058210  1 C  px                 5     0.236950   0.001966  1 C  pz         
+    16    -0.185356   0.044425  1 C  px                 9     0.180839   0.001500  1 C  pz         
+    13     0.060176   0.005919  1 C  py                17     0.045926   0.004517  1 C  py         
 
  Vector    9  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center=  5.5D-14, -6.4D-15,  3.5D-14, r^2= 4.7D-01
+              MO Center= -6.6D-18, -6.8D-18, -4.3D-18, r^2= 4.4D-02
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     3     0.365939   0.042505  1 C  px                 4    -0.042505   0.333843  1 C  py         
-    12    -0.288270  -0.045061  1 C  px                 7     0.279282   0.032440  1 C  px         
-     8    -0.032440   0.254787  1 C  py                 5     0.235748  -0.059084  1 C  pz         
-    16    -0.220006  -0.034390  1 C  px                 9     0.179922  -0.045092  1 C  pz         
+    13    -0.297207  -0.363166  1 C  py                17    -0.226826  -0.277166  1 C  py         
+    12     0.307984  -0.158171  1 C  px                16     0.235051  -0.120715  1 C  px         
+    14     0.135697   0.096573  1 C  pz                 5     0.055182  -0.139035  1 C  pz         
+    18     0.103563   0.073704  1 C  pz                 9     0.042114  -0.106111  1 C  pz         
+     4     0.087815  -0.050465  1 C  py                 3     0.085232   0.008759  1 C  px         
 
  Vector   10  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center= -1.7D-14,  5.8D-15,  2.7D-14, r^2= 5.8D-01
+              MO Center= -9.1D-19,  4.4D-18,  3.1D-18, r^2= 1.1D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     5    -0.407466  -0.035559  1 C  pz                 9    -0.310975  -0.027138  1 C  pz         
-    12     0.306022   0.039337  1 C  px                 3     0.250837   0.087930  1 C  px         
-     4    -0.087930   0.237605  1 C  py                16     0.233554   0.030022  1 C  px         
-     7     0.191437   0.067108  1 C  px                 8    -0.067108   0.181338  1 C  py         
+     5    -0.123483   0.367871  1 C  pz                 9    -0.094241   0.280757  1 C  pz         
+    14     0.200252  -0.212577  1 C  pz                12     0.196647  -0.170711  1 C  px         
+     4    -0.173542  -0.164210  1 C  py                18     0.152831  -0.162237  1 C  pz         
+    13     0.197160  -0.073164  1 C  py                16     0.150080  -0.130285  1 C  px         
+     8    -0.132446  -0.125324  1 C  py                17     0.150471  -0.055839  1 C  py         
 
  Vector   11  Occ=0.000000D+00  E= 9.795197D-01
-              MO Center=  5.0D-14, -6.1D-26, -3.5D-13, r^2= 5.9D-01
+              MO Center= -2.4D-18, -8.5D-19, -1.3D-16, r^2= 5.0D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     9    -0.613551   0.174754  1 C  pz                17    -0.174754  -0.613551  1 C  py         
-    16    -0.613551   0.174754  1 C  px                 5     0.569702  -0.162265  1 C  pz         
-    13     0.162265   0.569702  1 C  py                12     0.569702  -0.162265  1 C  px         
+    17    -0.293696  -0.572851  1 C  py                16    -0.572851   0.293696  1 C  px         
+     9    -0.572851   0.293696  1 C  pz                13     0.272706   0.531911  1 C  py         
+    12     0.531911  -0.272706  1 C  px                 5     0.531911  -0.272706  1 C  pz         
 
  Vector   12  Occ=0.000000D+00  E= 9.795197D-01
-              MO Center= -5.1D-13,  1.0D-25, -6.6D-14, r^2= 6.3D-01
+              MO Center= -4.5D-15,  3.5D-15,  9.8D-18, r^2= 6.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     8     0.000000  -0.637953  1 C  py                18    -0.637953   0.000000  1 C  pz         
-     7     0.637953   0.000000  1 C  px                 4     0.000000   0.592360  1 C  py         
-    14     0.592360   0.000000  1 C  pz                 3    -0.592360   0.000000  1 C  px         
+     8    -0.392716  -0.510087  1 C  py                 7     0.510087  -0.392716  1 C  px         
+    18    -0.510087   0.392716  1 C  pz                 4     0.364650   0.473633  1 C  py         
+     3    -0.473633   0.364650  1 C  px                14     0.473633  -0.364650  1 C  pz         
 
  Vector   13  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center= -9.0D-14, -3.7D-14, -1.6D-13, r^2= 1.7D-01
+              MO Center= -2.9D-16,  1.3D-16,  2.7D-16, r^2= 6.5D-02
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    16     0.836243  -0.082601  1 C  px                12    -0.776863   0.076735  1 C  px         
-    17     0.169668  -0.550342  1 C  py                13    -0.157620   0.511263  1 C  py         
-     9    -0.285901   0.252269  1 C  pz                 5     0.265600  -0.234356  1 C  pz         
-     8    -0.066015  -0.160434  1 C  py                 7    -0.159654   0.066015  1 C  px         
-     4     0.061328   0.149042  1 C  py                 3     0.148317  -0.061328  1 C  px         
+    16    -0.806616  -0.002580  1 C  px                12     0.749339   0.002397  1 C  px         
+    17    -0.187837   0.673653  1 C  py                13     0.174499  -0.625818  1 C  py         
+     9     0.132963  -0.185257  1 C  pz                 5    -0.123521   0.172102  1 C  pz         
+     7    -0.144024  -0.095714  1 C  px                 3     0.133797   0.088918  1 C  px         
+     8     0.062678  -0.127206  1 C  py                 4    -0.058228   0.118173  1 C  py         
 
  Vector   14  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center=  7.2D-14,  3.0D-15, -1.3D-13, r^2= 5.6D-01
+              MO Center= -5.3D-15,  2.7D-15,  3.3D-16, r^2= 6.7D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     9    -0.533907  -0.475501  1 C  pz                 5     0.495995   0.441736  1 C  pz         
-    17    -0.492904   0.197551  1 C  py                13     0.457904  -0.183523  1 C  py         
-     8     0.012155   0.469429  1 C  py                 4    -0.011292  -0.436096  1 C  py         
-    16     0.336356  -0.017403  1 C  px                12    -0.312471   0.016167  1 C  px         
-     7     0.288082  -0.012155  1 C  px                 3    -0.267625   0.011292  1 C  px         
+     7     0.589610   0.522865  1 C  px                 3    -0.547743  -0.485737  1 C  px         
+     8    -0.300024   0.642604  1 C  py                 4     0.278719  -0.596974  1 C  py         
+    18    -0.052994   0.222841  1 C  pz                14     0.049231  -0.207018  1 C  pz         
+    17    -0.112192   0.157916  1 C  py                13     0.104226  -0.146702  1 C  py         
+    16    -0.121761   0.001841  1 C  px                 9    -0.036155  -0.114033  1 C  pz         
 
  Vector   15  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center= -2.6D-13, -5.1D-14, -2.1D-13, r^2= 3.0D-01
+              MO Center= -2.1D-15,  2.7D-15, -2.4D-15, r^2= 5.8D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     8     0.067171   0.756032  1 C  py                 4    -0.062401  -0.702347  1 C  py         
-    17     0.368809  -0.256182  1 C  py                13    -0.342620   0.237991  1 C  py         
-     9     0.271730   0.309020  1 C  pz                18    -0.408972   0.000000  1 C  pz         
-     5    -0.252435  -0.287077  1 C  pz                14     0.379931   0.000000  1 C  pz         
-     7     0.347061  -0.067171  1 C  px                 3    -0.322416   0.062401  1 C  px         
+     9     0.354408   0.502198  1 C  pz                18     0.366991  -0.478922  1 C  pz         
+     5    -0.329242  -0.466537  1 C  pz                14    -0.340932   0.444915  1 C  pz         
+     8    -0.399653  -0.061253  1 C  py                17     0.377564  -0.084650  1 C  py         
+     4     0.371274   0.056903  1 C  py                13    -0.350754   0.078639  1 C  py         
+     7     0.305739  -0.079269  1 C  px                16    -0.269757  -0.124634  1 C  px         
 
  Vector   16  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center= -7.0D-13, -3.4D-14, -1.7D-14, r^2= 9.0D-01
+              MO Center= -1.2D-15,  1.6D-15,  1.4D-15, r^2= 3.6D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    18    -0.792841   0.000000  1 C  pz                 7    -0.767716   0.037494  1 C  px         
-    14     0.736543   0.000000  1 C  pz                 3     0.713201  -0.034832  1 C  px         
+    18     0.447826  -0.458589  1 C  pz                 9    -0.277525  -0.554621  1 C  pz         
+    14    -0.416027   0.426026  1 C  pz                 5     0.257819   0.515238  1 C  pz         
+    17    -0.385396   0.062263  1 C  py                 8    -0.314053  -0.208746  1 C  py         
+    13     0.358030  -0.057842  1 C  py                 4     0.291752   0.193923  1 C  py         
+     7     0.239080  -0.144537  1 C  px                16     0.215262   0.169225  1 C  px         
+
+ Vector   17  Occ=0.000000D+00  E= 1.031823D+00
+              MO Center=  1.3D-14, -1.1D-14,  4.3D-16, r^2= 1.8D+00
+  Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
+  ----     -------------------  ------------         ----     -------------------  ------------
+     2    -1.650489  -0.000000  1 C  s                  6     1.618332   0.000000  1 C  s          
+     1     0.074673   0.000000  1 C  s          
+
+ Vector   18  Occ=0.000000D+00  E= 1.031823D+00
+              MO Center=  1.6D-33, -4.5D-33, -6.9D-32, r^2= 1.2D-28
+  Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
+  ----     -------------------  ------------         ----     -------------------  ------------
+    11     1.181258  -1.152711  1 C  s                 15    -1.158244   1.130253  1 C  s          
+    10    -0.053444   0.052152  1 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -526,29 +556,12 @@ task sodft energy
       <S2> =      0.7300 (Exact =     0.0000)
 
 
- Task  times  cpu:        1.1s     wall:        1.9s
-
-
-                                NWChem Input Module
-                                -------------------
-
-
+ Task  times  cpu:        0.3s     wall:        0.3s
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1269     1269     3750     2450      787        0        0      256     
-number of processes/call 1.30e+00 1.37e+00 1.07e+00 0.00e+00 0.00e+00
-bytes total:             1.36e+06 1.02e+06 5.26e+05 0.00e+00 0.00e+00 2.05e+03
-bytes remote:            4.44e+05 3.42e+05 8.06e+03 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 57680 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -557,43 +570,70 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        19	        58
+	maximum number of blocks	        20	        59
 	current total bytes		         0	         0
-	maximum total bytes		    302888	  22510360
-	maximum total K-bytes		       303	     22511
+	maximum total bytes		    892768	  22517096
+	maximum total K-bytes		       893	     22518
 	maximum total M-bytes		         1	        23
 
 
+                                NWChem Input Module
+                                -------------------
+
+
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
           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,
-          F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. S mith, 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. 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,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. Wong, Z. Zhang.
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:        1.2s     wall:        2.1s
+ Total times  cpu:        0.3s     wall:        0.3s
diff --git a/QA/tests/carbon_fon/carbon_fon.nw b/QA/tests/carbon_fon/carbon_fon.nw
index 18431ccbc4..917364727e 100644
--- a/QA/tests/carbon_fon/carbon_fon.nw
+++ b/QA/tests/carbon_fon/carbon_fon.nw
@@ -44,7 +44,7 @@ fon partial 6 electrons 1.8 filled 4
 end
 
 relativistic 
- zora
+ zora on
 end
 
 task sodft energy
diff --git a/QA/tests/carbon_fon/carbon_fon.out b/QA/tests/carbon_fon/carbon_fon.out
index 249100b406..0bcd505800 100644
--- a/QA/tests/carbon_fon/carbon_fon.out
+++ b/QA/tests/carbon_fon/carbon_fon.out
@@ -1,6 +1,5 @@
- argument  1 = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw
-  NWChem w/ OpenMP: maximum threads =  1
- 
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon_fon/carbon_fon.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -50,7 +49,7 @@ fon partial 6 electrons 1.8 filled 4
 end
 
 relativistic
- zora
+ zora on
 end
 
 task sodft energy
@@ -60,26 +59,26 @@ task sodft energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2017
+
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -95,71 +94,71 @@ task sodft energy
            Job information
            ---------------
 
-    hostname        = g1198
-    program         = /home/scicons/cascade/apps/nwchem-6.8/bin/LINUX64/nwchem
-    date            = Tue Oct  3 18:48:30 2017
+    hostname        = WD86392
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Sat Mar 25 00:04:04 2023
 
-    compiled        = Tue_Oct_03_10:04:36_2017
-    source          = /home/scicons/cascade/apps/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29529
-    ga revision     = N/A
-    input           = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/carbon_fon/carbon_fon.nw
+    compiled        = Sat_Mar_25_00:03:14_2023
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = bca010ea
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon_fon/carbon_fon.nw
     prefix          = carbon_fon.
-    data base       = /scratch/carbon_fon.db
+    data base       = ./carbon_fon.db
     status          = startup
-    nproc           =       64
-    time left       = 168688s
+    nproc           =        1
+    time left       =     -1s
 
 
 
            Memory information
            ------------------
 
-    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
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
-  0 permanent = /scratch
-  0 scratch   = /scratch
- 
- 
-                     0  ppn                     16
- 
- 
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                       carbon
                                       ------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
- 
- 
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000     0.00000000     0.00000000     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       C                 12.000000
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -168,14 +167,14 @@ task sodft energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
             XYZ format geometry
             -------------------
      1
  geometry
  C                     0.00000000     0.00000000     0.00000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -185,14 +184,14 @@ task sodft energy
  *                           6-31G                    on all atoms 
 
 
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                                       carbon
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   C (Carbon)
@@ -205,19 +204,19 @@ task sodft energy
   1 S  2.92101550E+01  0.232184
   1 S  9.28666300E+00  0.467941
   1 S  3.16392700E+00  0.362312
- 
+
   2 S  7.86827240E+00 -0.119332
   2 S  1.88128850E+00 -0.160854
   2 S  5.44249300E-01  1.143456
- 
+
   3 P  7.86827240E+00  0.068999
   3 P  1.88128850E+00  0.316424
   3 P  5.44249300E-01  0.744308
- 
+
   4 S  1.68714400E-01  1.000000
- 
+
   5 P  1.68714400E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -241,7 +240,7 @@ task sodft energy
   convergence criterion.
   tol_rho modified to match energy
   convergence criterion.
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -253,14 +252,14 @@ task sodft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:     9
                      number of shells:     5
           Convergence on energy requested:  1.00D-08
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                          PBE0 Method XC Functional
@@ -268,7 +267,7 @@ task sodft energy
           PerdewBurkeErnzerhof Exchange Functional  0.750          
             Perdew 1991 LDA Correlation Functional  1.000 local    
            PerdewBurkeErnz. Correlation Functional  1.000 non-local
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -280,7 +279,7 @@ task sodft energy
           Grid pruning is: on 
           Number of quadrature shells:   100
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -293,9 +292,9 @@ task sodft energy
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-11
@@ -304,12 +303,12 @@ task sodft energy
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-09
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -37.66025415
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -318,157 +317,155 @@ task sodft energy
  2-e energy   =      13.156950
  HOMO         =      -0.057689
  LUMO         =      -0.057689
- 
-   Time after variat. SCF:      0.4
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./carbon_fon.movecs
+   Time after variat. SCF:      0.0
      FON applied
      tr(P*S):    58.000000E-01
-   Time prior to 1st pass:      0.4
+   Time prior to 1st pass:      0.0
      FON applied
      tr(P*S):    0.5800000E+01
 
- Grid_pts file          = /scratch/carbon_fon.gridpts.00
+ Grid_pts file          = ./carbon_fon.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      2        Max. recs in file   =  15832045
+ Max. records in memory =     54        Max. recs in file   =   1697378
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.79             6790074
-          Stack Space remaining (MW):       13.11            13107020
+           Heap Space remaining (MW):       25.55            25549716
+          Stack Space remaining (MW):       26.21            26214228
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -37.6025154470 -3.76D+01  3.57D-02  5.00D-02     0.4
+ d= 0,ls=0.0,diis     1    -37.6025154302 -3.76D+01  3.57D-02  5.00D-02     0.1
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     2    -37.6195750985 -1.71D-02  9.81D-03  1.05D-02     0.4
+ d= 0,ls=0.5,diis     2    -37.6195751256 -1.71D-02  9.81D-03  1.05D-02     0.1
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     3    -37.6228827566 -3.31D-03  2.16D-03  5.88D-04     0.5
+ d= 0,ls=0.5,diis     3    -37.6228827617 -3.31D-03  2.16D-03  5.88D-04     0.1
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     4    -37.6230325236 -1.50D-04  1.01D-03  1.06D-04     0.5
+ d= 0,ls=0.5,diis     4    -37.6230325239 -1.50D-04  1.01D-03  1.06D-04     0.1
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     5    -37.6230647162 -3.22D-05  3.05D-04  1.01D-05     0.5
+ d= 0,ls=0.5,diis     5    -37.6230647162 -3.22D-05  3.05D-04  1.01D-05     0.1
      FON applied
      tr(P*S):    0.5800000E+01
   Resetting Diis
- d= 0,ls=0.5,diis     6    -37.6230687060 -3.99D-06  1.05D-04  1.30D-06     0.5
+ d= 0,ls=0.5,diis     6    -37.6230687060 -3.99D-06  1.05D-04  1.30D-06     0.2
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     7    -37.6230693098 -6.04D-07  4.94D-05  1.74D-07     0.5
+ d= 0,ls=0.5,diis     7    -37.6230693098 -6.04D-07  4.94D-05  1.74D-07     0.2
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     8    -37.6230694064 -9.66D-08  1.57D-05  1.33D-08     0.5
+ d= 0,ls=0.5,diis     8    -37.6230694064 -9.66D-08  1.57D-05  1.33D-08     0.2
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     9    -37.6230694193 -1.28D-08  5.28D-06  2.47D-09     0.6
+ d= 0,ls=0.5,diis     9    -37.6230694193 -1.28D-08  5.28D-06  2.47D-09     0.2
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis    10    -37.6230694214 -2.16D-09  2.17D-06  3.53D-10     0.6
+ d= 0,ls=0.5,diis    10    -37.6230694214 -2.16D-09  2.17D-06  3.53D-10     0.3
      FON applied
      tr(P*S):    0.5800000E+01
 
 
          Total DFT energy =      -37.623069421744
-      One electron energy =      -49.815211977544
-           Coulomb energy =       17.150423353337
-    Exchange-Corr. energy =       -4.958280797536
+      One electron energy =      -49.815211977342
+           Coulomb energy =       17.150423353103
+    Exchange-Corr. energy =       -4.958280797505
  Nuclear repulsion energy =        0.000000000000
 
  Numeric. integr. density =        5.800000001164
 
-     Total iterative time =      0.2s
+     Total iterative time =      0.3s
+
 
 
- 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
+
  Vector    1  Occ=2.000000D+00  E=-1.048676D+01
-              MO Center=  2.6D-18,  1.8D-18,  1.6D-18, r^2= 2.8D-02
+              MO Center=  3.0D-17, -1.6D-17,  1.2D-18, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.995426  1 C  s                  2      0.027493  1 C  s          
- 
+
  Vector    2  Occ=2.000000D+00  E=-6.461713D-01
-              MO Center= -7.9D-17, -8.2D-19,  1.7D-17, r^2= 8.0D-01
+              MO Center=  8.4D-15,  3.1D-16,  2.6D-16, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.566775  1 C  s                  2      0.507571  1 C  s          
      1     -0.232493  1 C  s          
- 
+
  Vector    3  Occ=6.000000D-01  E=-2.397767D-01
-              MO Center=  2.6D-17,  3.1D-16,  1.1D-16, r^2= 1.0D+00
+              MO Center= -9.2D-15, -4.3D-16, -3.9D-16, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.600286  1 C  py                 8      0.458052  1 C  py         
-     5      0.212114  1 C  pz                 9      0.161855  1 C  pz         
-     3      0.050342  1 C  px                 7      0.038414  1 C  px         
- 
+     3      0.637401  1 C  px                 7      0.486373  1 C  px         
+     4      0.029576  1 C  py                 5      0.026739  1 C  pz         
+
  Vector    4  Occ=6.000000D-01  E=-2.397767D-01
-              MO Center=  9.7D-17, -1.5D-17,  1.9D-17, r^2= 1.0D+00
+              MO Center= -2.9D-18,  2.5D-17,  4.1D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.620063  1 C  px                 7      0.473166  1 C  px         
-     5      0.120205  1 C  pz                 4     -0.094475  1 C  py         
-     9      0.091728  1 C  pz                 8     -0.072094  1 C  py         
- 
+     5      0.543739  1 C  pz                 9      0.414923  1 C  pz         
+     4      0.332774  1 C  py                 8      0.253938  1 C  py         
+     3     -0.038251  1 C  px                 7     -0.029189  1 C  px         
+
  Vector    5  Occ=6.000000D-01  E=-2.397767D-01
-              MO Center=  2.5D-17,  3.4D-17, -1.0D-16, r^2= 1.0D+00
+              MO Center= -2.6D-18,  1.2D-16, -7.6D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.590266  1 C  pz                 9      0.450428  1 C  pz         
-     4     -0.196467  1 C  py                 8     -0.149922  1 C  py         
-     3     -0.144363  1 C  px                 7     -0.110163  1 C  px         
- 
+     4      0.544279  1 C  py                 8      0.415336  1 C  py         
+     5     -0.333897  1 C  pz                 9     -0.254794  1 C  pz         
+
  Vector    6  Occ=0.000000D+00  E= 4.798802D-01
-              MO Center= -1.6D-16, -4.6D-17,  1.7D-16, r^2= 1.9D+00
+              MO Center=  8.7D-17, -1.3D-15, -5.9D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.794649  1 C  pz                 7     -0.751164  1 C  px         
-     5     -0.738196  1 C  pz                 3      0.697800  1 C  px         
-     8     -0.217798  1 C  py                 4      0.202326  1 C  py         
- 
+     8     -1.017854  1 C  py                 4      0.945545  1 C  py         
+     9     -0.450279  1 C  pz                 5      0.418290  1 C  pz         
+     7      0.066118  1 C  px                 3     -0.061421  1 C  px         
+
  Vector    7  Occ=0.000000D+00  E= 4.798802D-01
-              MO Center= -3.8D-15,  1.4D-15, -3.2D-15, r^2= 1.9D+00
+              MO Center= -1.6D-16, -3.3D-15,  7.4D-15, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7     -0.819255  1 C  px                 3      0.761054  1 C  px         
-     9     -0.688877  1 C  pz                 5      0.639938  1 C  pz         
-     8      0.312123  1 C  py                 4     -0.289949  1 C  py         
- 
+     9     -1.018931  1 C  pz                 5      0.946544  1 C  pz         
+     8      0.452169  1 C  py                 4     -0.420046  1 C  py         
+
  Vector    8  Occ=0.000000D+00  E= 4.798802D-01
-              MO Center=  4.2D-17,  5.1D-16,  1.8D-16, r^2= 1.9D+00
+              MO Center=  1.2D-13,  5.5D-15,  5.0D-15, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -1.048000  1 C  py                 4      0.973536  1 C  py         
-     9     -0.370316  1 C  pz                 5      0.344004  1 C  pz         
-     7     -0.087888  1 C  px                 3      0.081644  1 C  px         
- 
+     7     -1.112797  1 C  px                 3      1.033729  1 C  px         
+     8     -0.051634  1 C  py                 4      0.047966  1 C  py         
+     9     -0.046682  1 C  pz                 5      0.043365  1 C  pz         
+
  Vector    9  Occ=0.000000D+00  E= 5.320112D-01
-              MO Center=  3.8D-15, -2.0D-15,  2.8D-15, r^2= 1.8D+00
+              MO Center= -1.2D-13, -9.4D-16, -1.2D-14, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.650653  1 C  s                  6     -1.618143  1 C  s          
      1     -0.074894  1 C  s          
- 
 
- Task  times  cpu:        0.2s     wall:        0.3s
- 
- 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                                       carbon
- 
- 
+
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -479,7 +476,7 @@ task sodft energy
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -491,14 +488,14 @@ task sodft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:     9
                      number of shells:     5
           Convergence on energy requested:  1.00D-08
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                          PBE0 Method XC Functional
@@ -506,7 +503,7 @@ task sodft energy
           PerdewBurkeErnzerhof Exchange Functional  0.750          
             Perdew 1991 LDA Correlation Functional  1.000 local    
            PerdewBurkeErnz. Correlation Functional  1.000 non-local
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -518,7 +515,7 @@ task sodft energy
           Grid pruning is: on 
           Number of quadrature shells:   100
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -531,9 +528,9 @@ task sodft energy
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-11
@@ -542,45 +539,45 @@ task sodft energy
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-09
 
-  movecs_read: failing reading from /scratch/carbon_fon.movecs
+  movecs_read: failing reading from ./carbon_fon.movecs
    Duplicating RHF/ROHF vectors for UHF
 
  Loading old vectors from job with title :
 
 carbon
 
-   Time after variat. SCF:      0.6
+   Time after variat. SCF:      0.3
      FON applied
      tr(P*S):    29.000000E-01
-   Time prior to 1st pass:      0.6
+   Time prior to 1st pass:      0.3
      FON applied
      tr(P*S):    0.5800000E+01
 
- Grid_pts file          = /scratch/carbon_fon.gridpts.00
+ Grid_pts file          = ./carbon_fon.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      2        Max. recs in file   =  15832045
+ Max. records in memory =     54        Max. recs in file   =   1697357
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.79             6790026
-          Stack Space remaining (MW):       13.11            13106996
+           Heap Space remaining (MW):       25.55            25549692
+          Stack Space remaining (MW):       26.21            26214204
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.5,diis     1    -37.6230694217 -3.76D+01  4.50D-07  1.56D-11     0.6
+ d= 0,ls=0.5,diis     1    -37.6230694217 -3.76D+01  4.50D-07  1.56D-11     0.4
                                                      4.50D-07  1.56D-11
      FON applied
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     2    -37.6230694218 -5.62D-11  2.28D-07  2.92D-12     0.7
+ d= 0,ls=0.5,diis     2    -37.6230694218 -5.62D-11  2.28D-07  2.92D-12     0.4
                                                      2.28D-07  2.92D-12
      FON applied
      tr(P*S):    0.5800000E+01
 
 
          Total DFT energy =      -37.623069421809
-      One electron energy =      -49.815200462302
-           Coulomb energy =       17.150410025440
-    Exchange-Corr. energy =       -4.958278984946
+      One electron energy =      -49.815200462261
+           Coulomb energy =       17.150410025392
+    Exchange-Corr. energy =       -4.958278984940
  Nuclear repulsion energy =        0.000000000000
 
  Numeric. integr. density =        5.800000001164
@@ -588,150 +585,146 @@ carbon
      Total iterative time =      0.1s
 
 
- 
+
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
- 
+
  Vector    1  Occ=1.000000D+00  E=-1.048676D+01
-              MO Center= -4.9D-21,  1.7D-19, -1.1D-18, r^2= 2.8D-02
+              MO Center=  5.0D-18, -7.2D-19, -6.2D-19, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.995426  1 C  s                  2      0.027493  1 C  s          
- 
+
  Vector    2  Occ=1.000000D+00  E=-6.461716D-01
-              MO Center= -4.1D-17, -2.5D-16, -8.2D-17, r^2= 8.0D-01
+              MO Center=  1.4D-15,  3.4D-17,  7.1D-17, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.566774  1 C  s                  2      0.507571  1 C  s          
      1     -0.232493  1 C  s          
- 
+
  Vector    3  Occ=3.000000D-01  E=-2.397771D-01
-              MO Center=  1.1D-17,  1.4D-16,  4.8D-17, r^2= 1.0D+00
+              MO Center= -1.9D-15, -8.8D-17, -7.9D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.600276  1 C  py                 8      0.458062  1 C  py         
-     5      0.212111  1 C  pz                 9      0.161859  1 C  pz         
-     3      0.050341  1 C  px                 7      0.038414  1 C  px         
- 
+     3      0.637391  1 C  px                 7      0.486384  1 C  px         
+     4      0.029575  1 C  py                 5      0.026739  1 C  pz         
+
  Vector    4  Occ=3.000000D-01  E=-2.397770D-01
-              MO Center=  3.4D-17,  1.3D-17, -4.4D-17, r^2= 1.0D+00
+              MO Center=  1.6D-18, -9.7D-18, -2.8D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.492525  1 C  pz                 3     -0.380896  1 C  px         
-     9      0.375842  1 C  pz                 7     -0.290659  1 C  px         
-     4     -0.142093  1 C  py                 8     -0.108430  1 C  py         
- 
+     5      0.603569  1 C  pz                 9      0.460579  1 C  pz         
+     4      0.205774  1 C  py                 8      0.157024  1 C  py         
+     3     -0.034868  1 C  px                 7     -0.026607  1 C  px         
+
  Vector    5  Occ=3.000000D-01  E=-2.397770D-01
-              MO Center= -7.6D-18,  2.5D-18, -5.2D-18, r^2= 1.0D+00
+              MO Center= -1.9D-18,  6.0D-17, -2.1D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.510135  1 C  px                 7      0.389280  1 C  px         
-     5      0.346817  1 C  pz                 9      0.264653  1 C  pz         
-     4     -0.165331  1 C  py                 8     -0.126163  1 C  py         
- 
+     4      0.603851  1 C  py                 8      0.460794  1 C  py         
+     5     -0.206987  1 C  pz                 9     -0.157950  1 C  pz         
+
  Vector    6  Occ=0.000000D+00  E= 4.798799D-01
-              MO Center= -1.1D-16, -1.3D-15, -4.7D-16, r^2= 1.9D+00
+              MO Center=  2.2D-14,  1.0D-15,  9.0D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -1.047996  1 C  py                 4      0.973542  1 C  py         
-     9     -0.370314  1 C  pz                 5      0.344006  1 C  pz         
-     7     -0.087888  1 C  px                 3      0.081644  1 C  px         
- 
+     7     -1.112792  1 C  px                 3      1.033736  1 C  px         
+     8     -0.051634  1 C  py                 4      0.047966  1 C  py         
+     9     -0.046682  1 C  pz                 5      0.043366  1 C  pz         
+
  Vector    7  Occ=0.000000D+00  E= 4.798799D-01
-              MO Center=  9.0D-16, -2.0D-16,  3.4D-16, r^2= 1.9D+00
+              MO Center= -7.2D-17,  1.7D-15, -2.0D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7     -1.021893  1 C  px                 3      0.949296  1 C  px         
-     9     -0.386605  1 C  pz                 5      0.359140  1 C  pz         
-     8      0.222308  1 C  py                 4     -0.206515  1 C  py         
- 
+     8     -1.106418  1 C  py                 4      1.027817  1 C  py         
+     9      0.129932  1 C  pz                 5     -0.120702  1 C  pz         
+     7      0.045888  1 C  px                 3     -0.042628  1 C  px         
+
  Vector    8  Occ=0.000000D+00  E= 4.798799D-01
-              MO Center= -4.3D-17, -3.1D-17,  9.7D-17, r^2= 1.9D+00
+              MO Center= -2.2D-17,  5.4D-17,  4.7D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -0.978036  1 C  pz                 5      0.908555  1 C  pz         
-     7      0.437219  1 C  px                 3     -0.406158  1 C  px         
-     8      0.308927  1 C  py                 4     -0.286981  1 C  py         
- 
+     9     -1.106385  1 C  pz                 5      1.027786  1 C  pz         
+     8     -0.127758  1 C  py                 4      0.118682  1 C  py         
+     7      0.052341  1 C  px                 3     -0.048623  1 C  px         
+
  Vector    9  Occ=0.000000D+00  E= 5.320109D-01
-              MO Center= -7.6D-16,  1.5D-15,  5.2D-17, r^2= 1.8D+00
+              MO Center= -2.2D-14, -2.8D-15, -1.1D-15, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.650653  1 C  s                  6     -1.618144  1 C  s          
      1     -0.074894  1 C  s          
- 
- 
+
+
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
- 
+
  Vector    1  Occ=1.000000D+00  E=-1.048676D+01
-              MO Center= -5.4D-21,  1.7D-19, -1.1D-18, r^2= 2.8D-02
+              MO Center=  5.0D-18, -7.2D-19, -6.2D-19, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.995426  1 C  s                  2      0.027493  1 C  s          
- 
+
  Vector    2  Occ=1.000000D+00  E=-6.461716D-01
-              MO Center= -4.5D-17, -2.5D-16, -8.4D-17, r^2= 8.0D-01
+              MO Center=  1.4D-15,  3.4D-17,  7.1D-17, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.566774  1 C  s                  2      0.507571  1 C  s          
      1     -0.232493  1 C  s          
- 
+
  Vector    3  Occ=3.000000D-01  E=-2.397771D-01
-              MO Center= -8.1D-18, -9.7D-17, -3.4D-17, r^2= 1.0D+00
+              MO Center= -1.9D-15, -8.8D-17, -7.9D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.600276  1 C  py                 8      0.458062  1 C  py         
-     5      0.212111  1 C  pz                 9      0.161859  1 C  pz         
-     3      0.050341  1 C  px                 7      0.038414  1 C  px         
- 
+     3      0.637391  1 C  px                 7      0.486384  1 C  px         
+     4      0.029575  1 C  py                 5      0.026739  1 C  pz         
+
  Vector    4  Occ=3.000000D-01  E=-2.397770D-01
-              MO Center=  3.5D-17,  1.1D-17, -4.1D-17, r^2= 1.0D+00
+              MO Center=  1.6D-18, -9.7D-18, -2.8D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.473249  1 C  pz                 3     -0.407665  1 C  px         
-     9      0.361132  1 C  pz                 7     -0.311086  1 C  px         
-     4     -0.133037  1 C  py                 8     -0.101519  1 C  py         
- 
+     5      0.603569  1 C  pz                 9      0.460579  1 C  pz         
+     4      0.205774  1 C  py                 8      0.157024  1 C  py         
+     3     -0.034868  1 C  px                 7     -0.026607  1 C  px         
+
  Vector    5  Occ=3.000000D-01  E=-2.397770D-01
-              MO Center= -1.1D-17,  3.9D-18, -8.5D-18, r^2= 1.0D+00
+              MO Center= -1.9D-18,  6.0D-17, -2.1D-17, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.489008  1 C  px                 5      0.372691  1 C  pz         
-     7      0.373158  1 C  px                 9      0.284398  1 C  pz         
-     4     -0.172702  1 C  py                 8     -0.131788  1 C  py         
- 
+     4      0.603851  1 C  py                 8      0.460794  1 C  py         
+     5     -0.206987  1 C  pz                 9     -0.157950  1 C  pz         
+
  Vector    6  Occ=0.000000D+00  E= 4.798799D-01
-              MO Center= -1.1D-16, -1.4D-15, -4.8D-16, r^2= 1.9D+00
+              MO Center=  2.2D-14,  1.0D-15,  9.0D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -1.047996  1 C  py                 4      0.973542  1 C  py         
-     9     -0.370314  1 C  pz                 5      0.344006  1 C  pz         
-     7     -0.087888  1 C  px                 3      0.081644  1 C  px         
- 
+     7     -1.112792  1 C  px                 3      1.033736  1 C  px         
+     8     -0.051634  1 C  py                 4      0.047966  1 C  py         
+     9     -0.046682  1 C  pz                 5      0.043366  1 C  pz         
+
  Vector    7  Occ=0.000000D+00  E= 4.798799D-01
-              MO Center=  5.5D-16, -7.9D-17,  9.3D-17, r^2= 1.9D+00
+              MO Center= -7.2D-17,  1.7D-15, -2.0D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7     -1.088034  1 C  px                 3      1.010738  1 C  px         
-     9     -0.186201  1 C  pz                 5      0.172973  1 C  pz         
-     8      0.157041  1 C  py                 4     -0.145884  1 C  py         
- 
+     8     -1.106418  1 C  py                 4      1.027817  1 C  py         
+     9      0.129932  1 C  pz                 5     -0.120702  1 C  pz         
+     7      0.045888  1 C  px                 3     -0.042628  1 C  px         
+
  Vector    8  Occ=0.000000D+00  E= 4.798799D-01
-              MO Center= -7.8D-17, -1.2D-16,  3.5D-16, r^2= 1.9D+00
+              MO Center= -2.2D-17,  5.4D-17,  4.7D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -1.035059  1 C  pz                 5      0.961527  1 C  pz         
-     8      0.346692  1 C  py                 4     -0.322062  1 C  py         
-     7      0.227175  1 C  px                 3     -0.211036  1 C  px         
- 
+     9     -1.106385  1 C  pz                 5      1.027786  1 C  pz         
+     8     -0.127758  1 C  py                 4      0.118682  1 C  py         
+     7      0.052341  1 C  px                 3     -0.048623  1 C  px         
+
  Vector    9  Occ=0.000000D+00  E= 5.320109D-01
-              MO Center= -3.6D-16,  1.4D-15,  3.6D-17, r^2= 1.8D+00
+              MO Center= -2.2D-14, -2.8D-15, -1.1D-15, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.650653  1 C  s                  6     -1.618144  1 C  s          
      1     -0.074894  1 C  s          
- 
+
 
    alpha - beta orbital overlaps 
    ----------------------------- 
@@ -739,29 +732,29 @@ carbon
 
    alpha      1      2      3      4      5      6      7      8      9
     beta      1      2      3      4      5      6      7      8      9
- overlap   1.000  1.000  1.000  0.999  0.999  1.000  0.980  0.980  1.000
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
 
      --------------------------
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7300 (Exact =     0.0000)
- 
+
 
  Task  times  cpu:        0.1s     wall:        0.1s
- 
- 
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                                       carbon
- 
- 
+
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -773,10 +766,10 @@ carbon
 
                                   Spin-Orbit DFT
                                   --------------
- 
- 
+
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -788,14 +781,14 @@ carbon
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:     9
                      number of shells:     5
           Convergence on energy requested:  1.00D-08
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                          PBE0 Method XC Functional
@@ -803,7 +796,7 @@ carbon
           PerdewBurkeErnzerhof Exchange Functional  0.750          
             Perdew 1991 LDA Correlation Functional  1.000 local    
            PerdewBurkeErnz. Correlation Functional  1.000 non-local
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -815,7 +808,7 @@ carbon
           Grid pruning is: on 
           Number of quadrature shells:   100
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -828,9 +821,9 @@ carbon
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-11
@@ -841,184 +834,238 @@ carbon
 
  Performing spin-orbit DFT (SO-DFT) calculations
  -----------------------------------------------
- 
+
+          Performing ZORA calculations
+          ----------------------------
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -37.66025415
+     tr(P*S):    0.6000000E+01
+
+ Read atomic ZORA corrections from ./carbon_fon.zora_so
+
+ dft_zora_read_so: failed to open ./carbon_fon.zora_so
+       Generating atomic ZORA corrections
+       ----------------------------------
+
+
+ Grid_pts file          = ./carbon_fon.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   =   1697357
+
+
+ Wrote atomic ZORA corrections to ./carbon_fon.zora_so
+
 
  Loading old vectors from job with title :
 
 carbon
 
-  frac. electrons    5.80000000000000       vs                      6
+  frac. electrons    5.7999999999999989       vs                     6
      tr(P*S):    0.5800000E+01
-   Time prior to 1st pass:      0.5
-
- Grid_pts file          = /scratch/carbon_fon.gridpts.00
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      2        Max. recs in file   =  15832045
-
+   Time prior to 1st pass:      0.7
      tr(P*S):    0.5800000E+01
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.79             6790154
-          Stack Space remaining (MW):       13.11            13106132
+           Heap Space remaining (MW):       25.55            25549812
+          Stack Space remaining (MW):       26.21            26213340
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.5,diis     1    -37.6230694218 -3.76D+01  7.88D-08  1.00D-12     0.5
-                                                     7.88D-08  1.00D-12
+ d= 0,ls=0.5,diis     1    -37.6456853094 -3.76D+01  1.03D-04  1.12D-05     0.7
+                                                     1.03D-04  1.12D-05
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     2    -37.6230694218 -1.85D-12  3.87D-08  1.86D-13     0.6
-                                                     3.87D-08  1.86D-13
+ d= 0,ls=0.5,diis     2    -37.6456861260 -8.17D-07  1.40D-05  4.31D-08     0.7
+                                                     1.40D-05  4.31D-08
+     tr(P*S):    0.5800000E+01
+ d= 0,ls=0.5,diis     3    -37.6456861473 -2.12D-08  5.09D-06  3.94D-09     0.8
+                                                     5.09D-06  3.94D-09
+     tr(P*S):    0.5800000E+01
+ d= 0,ls=0.5,diis     4    -37.6456861507 -3.42D-09  1.47D-06  4.22D-10     0.8
+                                                     1.47D-06  4.22D-10
+  zoraso: enough mem for repl
 
 
-      Total SO-DFT energy =      -37.623069421811
-      One electron energy =      -49.815198272848
-           Coulomb energy =       17.150407500313
-    Exchange-Corr. energy =       -4.958278649276
+      Total SO-DFT energy =      -37.645686151185
+      One electron energy =      -49.839589195612
+           Coulomb energy =       17.152645086207
+    Exchange-Corr. energy =       -4.958742041780
  Nuclear repulsion energy =        0.000000000000
 
+       Scaling correction =        0.009027616075
+
  Numeric. integr. density =        5.800000001164
 
      Total iterative time =      0.2s
 
 
- 
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector    1  Occ=1.000000D+00  E=-1.048676D+01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+
+ Vector    1  Occ=1.000000D+00  E=-1.049213D+01
+              MO Center=  1.7D-19, -3.3D-18, -2.0D-18, r^2= 2.8D-02
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    10    -0.995426   0.000000  1 C  s                 11    -0.027493   0.000000  1 C  s          
- 
- Vector    2  Occ=1.000000D+00  E=-1.048676D+01
-              MO Center=  5.0D-19, -1.8D-19,  8.4D-19, r^2= 2.8D-02
+     1     0.995500   0.000000  1 C  s                  2     0.027118  -0.000000  1 C  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.049213D+01
+              MO Center=  3.3D-37, -5.5D-36,  2.1D-36, r^2= 3.8D-31
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     1    -0.995426   0.000000  1 C  s                  2    -0.027493   0.000000  1 C  s          
- 
- Vector    3  Occ=1.000000D+00  E=-6.461714D-01
-              MO Center= -5.1D-17,  6.8D-17, -3.5D-17, r^2= 8.0D-01
+    10    -0.189238   0.977348  1 C  s                 11    -0.005155   0.026623  1 C  s          
+
+ Vector    3  Occ=1.000000D+00  E=-6.466567D-01
+              MO Center=  1.0D-35, -1.6D-35, -1.9D-35, r^2= 8.8D-32
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     6     0.566774   0.000000  1 C  s                  2     0.507572   0.000000  1 C  s          
-     1    -0.232493   0.000000  1 C  s          
- 
- Vector    4  Occ=1.000000D+00  E=-6.461714D-01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+    15     0.107347  -0.555974  1 C  s                 11     0.096328  -0.498905  1 C  s          
+    10    -0.044029   0.228037  1 C  s          
+
+ Vector    4  Occ=1.000000D+00  E=-6.466567D-01
+              MO Center=  6.9D-17,  1.6D-16,  6.2D-17, r^2= 8.0D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    15     0.566774   0.000000  1 C  s                 11     0.507572   0.000000  1 C  s          
-    10    -0.232493   0.000000  1 C  s          
- 
- Vector    5  Occ=3.000000D-01  E=-2.397768D-01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+     6     0.566242  -0.000000  1 C  s                  2     0.508119   0.000000  1 C  s          
+     1    -0.232249   0.000000  1 C  s          
+
+ Vector    5  Occ=3.000000D-01  E=-2.398759D-01
+              MO Center= -3.8D-19, -3.5D-19,  1.2D-18, r^2= 2.6D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    13    -0.600274   0.000000  1 C  py                17    -0.458064   0.000000  1 C  py         
-    14    -0.212110   0.000000  1 C  pz                18    -0.161859   0.000000  1 C  pz         
-    12    -0.050341   0.000000  1 C  px                16    -0.038415   0.000000  1 C  px         
- 
- Vector    6  Occ=3.000000D-01  E=-2.397768D-01
-              MO Center= -2.9D-18, -3.4D-17, -1.2D-17, r^2= 1.0D+00
+    12    -0.298662   0.176217  1 C  px                13    -0.176217  -0.298661  1 C  py         
+     5    -0.298661   0.176217  1 C  pz                16    -0.227551   0.134260  1 C  px         
+    17    -0.134260  -0.227550  1 C  py                 9    -0.227550   0.134260  1 C  pz         
+     3     0.092344   0.085727  1 C  px                14    -0.092343  -0.085727  1 C  pz         
+     4     0.085727  -0.092343  1 C  py                 7     0.070357   0.065316  1 C  px         
+
+ Vector    6  Occ=3.000000D-01  E=-2.398759D-01
+              MO Center= -1.5D-17, -3.5D-17, -1.4D-17, r^2= 3.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     4    -0.600274   0.000000  1 C  py                 8    -0.458064   0.000000  1 C  py         
-     5    -0.212110   0.000000  1 C  pz                 9    -0.161859   0.000000  1 C  pz         
-     3    -0.050341   0.000000  1 C  px                 7    -0.038415   0.000000  1 C  px         
- 
- Vector    7  Occ=3.000000D-01  E=-2.397768D-01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+     3    -0.132589  -0.320424  1 C  px                 4    -0.320423   0.132589  1 C  py         
+    14     0.132589   0.320423  1 C  pz                 7    -0.101020  -0.244131  1 C  px         
+     8    -0.244131   0.101019  1 C  py                18     0.101019   0.244131  1 C  pz         
+    12    -0.125336   0.012937  1 C  px                 5    -0.125336   0.012937  1 C  pz         
+    13    -0.012937  -0.125336  1 C  py                16    -0.095494   0.009857  1 C  px         
+
+ Vector    7  Occ=3.000000D-01  E=-2.396163D-01
+              MO Center= -8.0D-18, -3.3D-18,  2.6D-18, r^2= 3.4D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    14    -0.523762   0.000000  1 C  pz                18    -0.399679   0.000000  1 C  pz         
-    12     0.329766   0.000000  1 C  px                16     0.251642   0.000000  1 C  px         
-    13     0.157419   0.000000  1 C  py                17     0.120125   0.000000  1 C  py         
- 
- Vector    8  Occ=3.000000D-01  E=-2.397768D-01
-              MO Center= -4.2D-17,  3.8D-18, -8.8D-19, r^2= 1.0D+00
+     3    -0.327095   0.233286  1 C  px                12    -0.217708  -0.249498  1 C  px         
+     7    -0.249656   0.178056  1 C  px                16    -0.166166  -0.190430  1 C  px         
+    14    -0.178818   0.097712  1 C  pz                 4    -0.135574  -0.148278  1 C  py         
+    13    -0.125499   0.110833  1 C  py                 5     0.106875   0.124000  1 C  pz         
+    18    -0.136483   0.074579  1 C  pz                 8    -0.103477  -0.113174  1 C  py         
+
+ Vector    8  Occ=3.000000D-01  E=-2.396163D-01
+              MO Center= -1.4D-17, -9.3D-18, -1.3D-17, r^2= 2.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     3    -0.635844   0.000000  1 C  px                 7    -0.485208   0.000000  1 C  px         
-     4     0.058085   0.000000  1 C  py                 8     0.044324   0.000000  1 C  py         
- 
- Vector    9  Occ=3.000000D-01  E=-2.397768D-01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+    12     0.341640   0.211415  1 C  px                 3    -0.200940   0.263190  1 C  px         
+    16     0.260757   0.161363  1 C  px                 7    -0.153368   0.200881  1 C  px         
+     5    -0.184820  -0.085819  1 C  pz                13     0.125596  -0.156820  1 C  py         
+     4    -0.132473  -0.102396  1 C  py                14    -0.098544   0.130718  1 C  pz         
+     9    -0.141065  -0.065502  1 C  pz                17     0.095861  -0.119693  1 C  py         
+
+ Vector    9  Occ=3.000000D-01  E=-2.396163D-01
+              MO Center=  8.6D-18, -6.8D-17, -1.3D-16, r^2= 4.9D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    12     0.544586   0.000000  1 C  px                16     0.415569   0.000000  1 C  px         
-    14     0.297550   0.000000  1 C  pz                18     0.227058   0.000000  1 C  pz         
-    13    -0.150811   0.000000  1 C  py                17    -0.115083   0.000000  1 C  py         
- 
- Vector   10  Occ=3.000000D-01  E=-2.397768D-01
-              MO Center= -2.5D-18, -1.7D-17,  4.8D-17, r^2= 1.0D+00
+    13     0.018971  -0.397741  1 C  py                 5     0.396230   0.009235  1 C  pz         
+    17     0.014480  -0.303577  1 C  py                 9     0.302424   0.007049  1 C  pz         
+    14    -0.056978   0.207855  1 C  pz                 4     0.209664   0.030627  1 C  py         
+    18    -0.043488   0.158646  1 C  pz                 8     0.160026   0.023376  1 C  py         
+     3    -0.026350  -0.001809  1 C  px         
+
+ Vector   10  Occ=3.000000D-01  E=-2.396163D-01
+              MO Center=  1.1D-18, -4.6D-17,  2.4D-17, r^2= 5.0D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     5    -0.602230   0.000000  1 C  pz                 9    -0.459558   0.000000  1 C  pz         
-     4     0.210121   0.000000  1 C  py                 8     0.160342   0.000000  1 C  py         
-     3     0.031957   0.000000  1 C  px         
- 
- Vector   11  Occ=0.000000D+00  E= 9.798801D-01
-              MO Center= -2.3D-16, -2.8D-15, -9.8D-16, r^2= 1.9D+00
+     4    -0.397590  -0.021904  1 C  py                14     0.031433  -0.395089  1 C  pz         
+     8    -0.303462  -0.016718  1 C  py                18     0.023992  -0.301553  1 C  pz         
+     5     0.212601  -0.035369  1 C  pz                13    -0.008972  -0.211699  1 C  py         
+     9     0.162268  -0.026996  1 C  pz                17    -0.006848  -0.161580  1 C  py         
+    12    -0.000902   0.026397  1 C  px         
+
+ Vector   11  Occ=0.000000D+00  E= 9.795211D-01
+              MO Center=  2.8D-16, -3.1D-16,  2.7D-15, r^2= 6.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     8    -1.047995   0.000000  1 C  py                 4     0.973544   0.000000  1 C  py         
-     9    -0.370314   0.000000  1 C  pz                 5     0.344006   0.000000  1 C  pz         
-     7    -0.087888   0.000000  1 C  px                 3     0.081644   0.000000  1 C  px         
- 
- Vector   12  Occ=0.000000D+00  E= 9.798801D-01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+    16     0.635542   0.022919  1 C  px                 9     0.635541   0.022919  1 C  pz         
+    17    -0.022919   0.635541  1 C  py                12    -0.590144  -0.021282  1 C  px         
+     5    -0.590143  -0.021282  1 C  pz                13     0.021282  -0.590143  1 C  py         
+     7     0.067973  -0.073954  1 C  px                 8    -0.073954  -0.067973  1 C  py         
+    18    -0.067973   0.073954  1 C  pz                 3    -0.063117   0.068671  1 C  px         
+
+ Vector   12  Occ=0.000000D+00  E= 9.795211D-01
+              MO Center= -2.1D-16,  9.4D-16,  1.3D-16, r^2= 6.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    17     1.047995   0.000000  1 C  py                13    -0.973544   0.000000  1 C  py         
-    18     0.370314   0.000000  1 C  pz                14    -0.344006   0.000000  1 C  pz         
-    16     0.087888   0.000000  1 C  px                12    -0.081644   0.000000  1 C  px         
- 
- Vector   13  Occ=0.000000D+00  E= 9.798801D-01
-              MO Center= -5.9D-15,  5.5D-16, -1.7D-16, r^2= 1.9D+00
+     7    -0.141656   0.619978  1 C  px                18     0.141656  -0.619977  1 C  pz         
+     8     0.619977   0.141656  1 C  py                 3     0.131538  -0.575691  1 C  px         
+    14    -0.131537   0.575691  1 C  pz                 4    -0.575691  -0.131537  1 C  py         
+    16     0.088975  -0.046616  1 C  px                17     0.046616   0.088974  1 C  py         
+     9     0.088974  -0.046616  1 C  pz                12    -0.082619   0.043286  1 C  px         
+
+ Vector   13  Occ=0.000000D+00  E= 9.799518D-01
+              MO Center=  5.8D-16, -4.0D-16,  1.1D-15, r^2= 3.5D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     7    -1.109585   0.000000  1 C  px                 3     1.030759   0.000000  1 C  px         
-     8     0.104503   0.000000  1 C  py                 4    -0.097079   0.000000  1 C  py         
-     9    -0.032403   0.000000  1 C  pz                 5     0.030101   0.000000  1 C  pz         
- 
- Vector   14  Occ=0.000000D+00  E= 9.798801D-01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+    16    -0.816554   0.138631  1 C  px                12     0.758587  -0.128790  1 C  px         
+     9     0.409445  -0.087602  1 C  pz                17     0.051029   0.407109  1 C  py         
+     5    -0.380379   0.081383  1 C  pz                13    -0.047407  -0.378209  1 C  py         
+     7     0.208657   0.311109  1 C  px                 3    -0.193845  -0.289024  1 C  px         
+     8    -0.142798   0.140637  1 C  py                 4     0.132661  -0.130653  1 C  py         
+
+ Vector   14  Occ=0.000000D+00  E= 9.799518D-01
+              MO Center=  9.1D-16,  7.3D-16,  2.6D-16, r^2= 5.2D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    16    -1.110462   0.000000  1 C  px                12     1.031573   0.000000  1 C  px         
-    17     0.098820   0.000000  1 C  py                13    -0.091800   0.000000  1 C  py         
- 
- Vector   15  Occ=0.000000D+00  E= 9.798801D-01
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+     7    -0.445681   0.698102  1 C  px                 3     0.414042  -0.648545  1 C  px         
+    18    -0.240139   0.343005  1 C  pz                 8    -0.355097  -0.205543  1 C  py         
+    14     0.223091  -0.318656  1 C  pz                 4     0.329890   0.190951  1 C  py         
+    16     0.205290   0.313341  1 C  px                12    -0.190717  -0.291097  1 C  px         
+    17     0.185145  -0.076754  1 C  py                13    -0.172002   0.071305  1 C  py         
+
+ Vector   15  Occ=0.000000D+00  E= 9.799518D-01
+              MO Center= -4.1D-17,  9.0D-16, -2.8D-17, r^2= 8.2D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    18     1.051550   0.000000  1 C  pz                14    -0.976847   0.000000  1 C  pz         
-    17    -0.367548   0.000000  1 C  py                13     0.341437   0.000000  1 C  py         
-    16    -0.047967   0.000000  1 C  px                12     0.044559   0.000000  1 C  px         
- 
- Vector   16  Occ=0.000000D+00  E= 9.798801D-01
-              MO Center= -2.5D-16, -1.4D-15,  4.1D-15, r^2= 1.9D+00
+    18    -0.313134   0.721392  1 C  pz                 8     0.732783   0.280091  1 C  py         
+    14     0.290905  -0.670181  1 C  pz                 4    -0.680763  -0.260208  1 C  py         
+    17    -0.068933   0.006503  1 C  py                13     0.064040  -0.006041  1 C  py         
+     9    -0.022835  -0.038370  1 C  pz                 5     0.021214   0.035646  1 C  pz         
+     7    -0.033043  -0.011391  1 C  px                16     0.016333  -0.030563  1 C  px         
+
+ Vector   16  Occ=0.000000D+00  E= 9.799518D-01
+              MO Center= -1.9D-16,  1.9D-16,  4.4D-15, r^2= 9.5D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     9    -1.051174   0.000000  1 C  pz                 5     0.976497   0.000000  1 C  pz         
-     8     0.365973   0.000000  1 C  py                 4    -0.339973   0.000000  1 C  py         
-     7     0.065165   0.000000  1 C  px                 3    -0.060536   0.000000  1 C  px         
- 
- Vector   17  Occ=0.000000D+00  E= 1.032011D+00
-              MO Center=  6.4D-15,  3.6D-15, -2.9D-15, r^2= 1.8D+00
+     9    -0.786331  -0.011959  1 C  pz                17    -0.046760   0.783094  1 C  py         
+     5     0.730510   0.011110  1 C  pz                13     0.043441  -0.727503  1 C  py         
+     8    -0.034330   0.060129  1 C  py                 4     0.031893  -0.055861  1 C  py         
+    18    -0.025550  -0.036618  1 C  pz                14     0.023736   0.034019  1 C  pz         
+    16     0.003237  -0.034801  1 C  px                 7     0.034579  -0.002288  1 C  px         
+
+ Vector   17  Occ=0.000000D+00  E= 1.031824D+00
+              MO Center=  3.1D-34, -9.7D-34,  2.2D-35, r^2= 2.1D-28
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     2    -1.650653   0.000000  1 C  s                  6     1.618144   0.000000  1 C  s          
-     1     0.074894   0.000000  1 C  s          
- 
- Vector   18  Occ=0.000000D+00  E= 1.032011D+00
-              MO Center=  0.0D+00,  0.0D+00,  0.0D+00, r^2= 0.0D+00
+    11    -0.267366   1.628691  1 C  s                 15     0.262156  -1.596956  1 C  s          
+    10     0.012097  -0.073688  1 C  s          
+
+ Vector   18  Occ=0.000000D+00  E= 1.031824D+00
+              MO Center= -1.3D-15, -2.1D-15, -8.6D-15, r^2= 1.8D+00
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    11    -1.650653   0.000000  1 C  s                 15     1.618144   0.000000  1 C  s          
-    10     0.074894   0.000000  1 C  s          
- 
+     2    -1.650491   0.000000  1 C  s                  6     1.618330  -0.000000  1 C  s          
+     1     0.074674  -0.000000  1 C  s          
+
 
    alpha - beta orbital overlaps 
    ----------------------------- 
@@ -1032,77 +1079,79 @@ carbon
      Expectation value of S2:  
      --------------------------
       <S2> =      0.7300 (Exact =     0.0000)
- 
 
- Task  times  cpu:        0.2s     wall:        0.2s
- 
- 
-                                NWChem Input Module
-                                -------------------
- 
- 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  792      792     1812      760      575        0        0      153     
-number of processes/call 3.73e+00 4.84e+00 3.63e+00 0.00e+00 0.00e+00
-bytes total:             6.24e+05 2.39e+05 2.21e+05 0.00e+00 0.00e+00 1.22e+03
-bytes remote:            1.77e+05 7.01e+04 5.83e+04 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 40824 bytes
- 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 90, address 0xedc93d8:
-	type of elements:		double precision
-	number of elements:		6291456
-	address of client space:	0xedc9440
-	index for client space:		13370009
-	total number of bytes:		50331760
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        21	        55
-	current total bytes		  50331760	         0
-	maximum total bytes		  50536800	  22510040
-	maximum total K-bytes		     50537	     22511
-	maximum total M-bytes		        51	        23
- 
- 
+	current number of blocks	         0	         0
+	maximum number of blocks	        20	        59
+	current total bytes		         0	         0
+	maximum total bytes		   5317280	  22517096
+	maximum total K-bytes		      5318	     22518
+	maximum total M-bytes		         6	        23
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       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, V. Konjkov, 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,
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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,
@@ -1112,4 +1161,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        0.6s     wall:        1.0s
+ Total times  cpu:        0.9s     wall:        0.9s
diff --git a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out
index 9f40eb33e4..7bcd5e7fab 100644
--- a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out
+++ b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out
@@ -1,5 +1,4 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
 
 
 
@@ -46,7 +45,7 @@ task dft property
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
 
 
@@ -79,17 +78,17 @@ task dft property
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Sat Oct 22 17:54:12 2022
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
+    date            = Wed Aug  9 16:08:16 2023
 
-    compiled        = Sat_Oct_22_17:54:05_2022
-    source          = /Users/edo/nwchem/nwchem
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-4191-g39d87d64de
+    compiled        = Wed_Aug_09_15:56:44_2023
+    source          = /data/edo/nwchem/nwchemgit/
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
+    input           = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
     prefix          = ch3f_notrans_cosmo_dat.
     data base       = ./ch3f_notrans_cosmo_dat.db
     status          = startup
@@ -101,10 +100,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   26214396 doubles =    200.0 Mbytes
-    stack    =   26214401 doubles =    200.0 Mbytes
-    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857597 doubles =    800.0 Mbytes
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -320,19 +319,19 @@ task dft property
  h                           6-311G                  3        3   3s
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -458,187 +457,187 @@ task dft property
  LUMO         =       0.112239
 
   WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_notrans_cosmo_dat.movecs
-   Time after variat. SCF:      0.2
-   Time prior to 1st pass:      0.2
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
 
  Grid_pts file          = ./ch3f_notrans_cosmo_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     24        Max. recs in file   = 337750284
+ Max. records in memory =     24        Max. recs in file   =    515876
 
- Grid integrated density:      17.999998193171
+ Grid integrated density:      17.999997563682
  Requested integration accuracy:   0.10E-06
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  54
+           Heap Space remaining (MW):       25.92            25917084
           Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.7045926763 -1.77D+02  1.78D-02  5.05D-01     0.4
- Grid integrated density:      17.999998115194
+ d= 0,ls=0.0,diis     1   -139.7045923945 -1.77D+02  1.78D-02  5.05D-01     0.5
+ Grid integrated density:      17.999997611128
  Requested integration accuracy:   0.10E-06
- d= 0,ls=0.0,diis     2   -139.6932239303  1.14D-02  1.02D-02  6.68D-01     0.5
- d= 0,ls=0.0,diis     3   -139.7494357159 -5.62D-02  1.59D-03  3.42D-02     0.7
- d= 0,ls=0.0,diis     4   -139.7513770007 -1.94D-03  6.05D-04  1.59D-03     0.9
- d= 0,ls=0.0,diis     5   -139.7515473793 -1.70D-04  1.23D-04  7.02D-05     1.1
+ d= 0,ls=0.0,diis     2   -139.6932236098  1.14D-02  1.02D-02  6.68D-01     0.7
+ d= 0,ls=0.0,diis     3   -139.7494357241 -5.62D-02  1.59D-03  3.42D-02     0.9
+ d= 0,ls=0.0,diis     4   -139.7513769991 -1.94D-03  6.05D-04  1.59D-03     1.1
+ d= 0,ls=0.0,diis     5   -139.7515473794 -1.70D-04  1.23D-04  7.02D-05     1.3
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.7515542170 -6.84D-06  5.14D-06  8.52D-08     1.3
- d= 0,ls=0.0,diis     7   -139.7515542263 -9.24D-09  3.96D-07  1.74D-10     1.5
+ d= 0,ls=0.0,diis     6   -139.7515542172 -6.84D-06  5.14D-06  8.51D-08     1.5
+ d= 0,ls=0.0,diis     7   -139.7515542264 -9.24D-09  3.96D-07  1.74D-10     1.7
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  30
+           Heap Space remaining (MW):       25.92            25916724
           Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.7565959292 -5.04D-03  2.68D-03  2.05D-03     1.7
- d= 0,ls=0.0,diis     2   -139.7571550088 -5.59D-04  5.03D-04  1.62D-03     1.9
- d= 0,ls=0.0,diis     3   -139.7572609621 -1.06D-04  1.57D-04  2.38D-04     2.1
- d= 0,ls=0.0,diis     4   -139.7572753085 -1.43D-05  4.60D-05  4.98D-06     2.3
- d= 0,ls=0.0,diis     5   -139.7572757251 -4.17D-07  1.58D-05  1.67D-06     2.5
- d= 0,ls=0.0,diis     6   -139.7572759214 -1.96D-07  6.93D-07  1.24D-09     2.7
- d= 0,ls=0.0,diis     7   -139.7572759216 -1.66D-10  4.96D-08  5.04D-12     2.9
+ d= 0,ls=0.0,diis     1   -139.7565955952 -5.04D-03  2.68D-03  2.05D-03     1.9
+ d= 0,ls=0.0,diis     2   -139.7571545928 -5.59D-04  5.03D-04  1.62D-03     2.1
+ d= 0,ls=0.0,diis     3   -139.7572605342 -1.06D-04  1.56D-04  2.38D-04     2.3
+ d= 0,ls=0.0,diis     4   -139.7572748785 -1.43D-05  4.60D-05  4.97D-06     2.5
+ d= 0,ls=0.0,diis     5   -139.7572752950 -4.17D-07  1.58D-05  1.67D-06     2.7
+ d= 0,ls=0.0,diis     6   -139.7572754914 -1.96D-07  6.93D-07  1.24D-09     2.9
+ d= 0,ls=0.0,diis     7   -139.7572754916 -1.66D-10  4.96D-08  5.04D-12     3.1
 
 
-         Total DFT energy =     -139.757275921600
-      One electron energy =     -266.795165564458
-           Coulomb energy =      106.566272292473
-    Exchange-Corr. energy =      -17.043383454389
+         Total DFT energy =     -139.757275491551
+      One electron energy =     -266.795150021444
+           Coulomb energy =      106.566264315159
+    Exchange-Corr. energy =      -17.043382970295
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.097598209869
+             COSMO energy =        0.097590590123
 
- Numeric. integr. density =       18.000000076656
+ Numeric. integr. density =       18.000000076830
 
-     Total iterative time =      2.7s
+     Total iterative time =      3.0s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.751554226274
-                 sol phase energy =      -139.757275921600
- (electrostatic) solvation energy =         0.005721695325 (    3.59 kcal/mol)
+                 gas phase energy =      -139.751554226393
+                 sol phase energy =      -139.757275491551
+ (electrostatic) solvation energy =         0.005721265158 (    3.59 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
  Vector    1  Occ=2.000000D+00  E=-2.464865D+01
-              MO Center= -1.5D-08, -5.8D-14,  1.4D+00, r^2= 1.2D-02
+              MO Center= -1.5D-08, -6.8D-14,  1.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.547666  2 F  s                 15      0.471991  2 F  s          
 
  Vector    2  Occ=2.000000D+00  E=-1.023419D+01
-              MO Center= -1.4D-07,  2.5D-15,  1.8D-04, r^2= 2.8D-02
+              MO Center= -1.4D-07,  3.9D-14,  1.8D-04, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.562836  1 C  s                  2      0.464022  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.197581D+00
-              MO Center= -7.6D-06, -2.8D-11,  1.2D+00, r^2= 4.2D-01
+ Vector    3  Occ=2.000000D+00  E=-1.197580D+00
+              MO Center= -7.6D-06, -2.4D-11,  1.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.575399  2 F  s                 23      0.461267  2 F  s          
-    15     -0.194599  2 F  s                  6      0.139422  1 C  s          
+    15     -0.194598  2 F  s                  6      0.139423  1 C  s          
     14     -0.120328  2 F  s                 22     -0.079938  2 F  pz         
      9      0.065770  1 C  pz                 2     -0.052891  1 C  s          
-    26     -0.050586  2 F  pz                 5      0.046534  1 C  pz         
+    26     -0.050587  2 F  pz                 5      0.046534  1 C  pz         
 
- Vector    4  Occ=2.000000D+00  E=-7.014048D-01
-              MO Center= -2.6D-04,  2.8D-10,  1.2D-01, r^2= 1.3D+00
+ Vector    4  Occ=2.000000D+00  E=-7.014053D-01
+              MO Center= -2.6D-04,  3.3D-10,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.466556  1 C  s                 10      0.310669  1 C  s          
-    23     -0.221185  2 F  s                 19     -0.191486  2 F  s          
-     2     -0.166925  1 C  s                 22     -0.129167  2 F  pz         
-     1     -0.104746  1 C  s                 18     -0.091249  2 F  pz         
+    23     -0.221184  2 F  s                 19     -0.191487  2 F  s          
+     2     -0.166925  1 C  s                 22     -0.129166  2 F  pz         
+     1     -0.104746  1 C  s                 18     -0.091248  2 F  pz         
     30      0.090863  4 H  s                 33      0.090863  5 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.860609D-01
-              MO Center= -1.5D-02, -6.1D-09,  8.7D-01, r^2= 1.3D+00
+ Vector    5  Occ=2.000000D+00  E=-4.860605D-01
+              MO Center= -1.5D-02, -8.1D-09,  8.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.355216  2 F  pz                26      0.327974  2 F  pz         
+    22      0.355216  2 F  pz                26      0.327973  2 F  pz         
     18      0.248958  2 F  pz                 9     -0.244002  1 C  pz         
-     5     -0.155821  1 C  pz                10      0.130300  1 C  s          
-    23      0.116947  2 F  s                 19      0.110442  2 F  s          
-    13     -0.060782  1 C  pz                30      0.058466  4 H  s          
+     5     -0.155821  1 C  pz                10      0.130297  1 C  s          
+    23      0.116949  2 F  s                 19      0.110444  2 F  s          
+    13     -0.060783  1 C  pz                30      0.058467  4 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-4.851368D-01
-              MO Center=  1.2D-01, -2.2D-07,  5.0D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-4.851369D-01
+              MO Center=  1.2D-01, -1.0D-07,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.274220  2 F  px                 7      0.265890  1 C  px         
-    24      0.246246  2 F  px                16      0.193093  2 F  px         
+    20      0.274217  2 F  px                 7      0.265891  1 C  px         
+    24      0.246243  2 F  px                16      0.193092  2 F  px         
     11      0.172357  1 C  px                 3      0.168290  1 C  px         
-    28      0.131098  3 H  s                 27      0.124646  3 H  s          
-    31     -0.062322  4 H  s                 34     -0.062323  5 H  s          
+    28      0.131100  3 H  s                 27      0.124648  3 H  s          
+    31     -0.062322  4 H  s                 34     -0.062322  5 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-4.851174D-01
-              MO Center= -1.1D-01,  2.3D-07,  5.0D-01, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-4.851175D-01
+              MO Center= -1.1D-01,  1.1D-07,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.274470  2 F  py                 8      0.266089  1 C  py         
-    25      0.246521  2 F  py                17      0.193277  2 F  py         
-    12      0.172362  1 C  py                 4      0.168426  1 C  py         
-    31      0.111798  4 H  s                 34     -0.111798  5 H  s          
+    21      0.274468  2 F  py                 8      0.266090  1 C  py         
+    25      0.246519  2 F  py                17      0.193276  2 F  py         
+    12      0.172362  1 C  py                 4      0.168427  1 C  py         
+    31      0.111799  4 H  s                 34     -0.111799  5 H  s          
     30      0.106100  4 H  s                 33     -0.106100  5 H  s          
 
  Vector    8  Occ=2.000000D+00  E=-3.450884D-01
-              MO Center=  1.3D-01,  6.5D-08,  6.9D-01, r^2= 1.5D+00
+              MO Center=  1.3D-01, -4.4D-09,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.379492  2 F  px                20      0.355241  2 F  px         
-    16      0.256951  2 F  px                28     -0.223986  3 H  s          
-     7     -0.205356  1 C  px                 3     -0.135559  1 C  px         
-    27     -0.129996  3 H  s                 31      0.111938  4 H  s          
-    34      0.111938  5 H  s                 29     -0.095867  3 H  s          
+    24      0.379493  2 F  px                20      0.355243  2 F  px         
+    16      0.256952  2 F  px                28     -0.223986  3 H  s          
+     7     -0.205354  1 C  px                 3     -0.135557  1 C  px         
+    27     -0.129995  3 H  s                 31      0.111938  4 H  s          
+    34      0.111938  5 H  s                 29     -0.095868  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.450756D-01
-              MO Center= -1.3D-01, -6.5D-08,  6.9D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.450755D-01
+              MO Center= -1.3D-01,  4.1D-09,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.379413  2 F  py                21      0.355209  2 F  py         
-    17      0.256921  2 F  py                 8     -0.205415  1 C  py         
-    31     -0.194059  4 H  s                 34      0.194059  5 H  s          
-     4     -0.135603  1 C  py                30     -0.112591  4 H  s          
-    33      0.112591  5 H  s                 32     -0.083035  4 H  s          
+    25      0.379414  2 F  py                21      0.355211  2 F  py         
+    17      0.256922  2 F  py                 8     -0.205413  1 C  py         
+    31     -0.194058  4 H  s                 34      0.194058  5 H  s          
+     4     -0.135602  1 C  py                30     -0.112590  4 H  s          
+    33      0.112590  5 H  s                 32     -0.083036  4 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 6.108267D-02
-              MO Center=  7.4D-05, -1.2D-10, -3.8D-01, r^2= 4.7D+00
+ Vector   10  Occ=0.000000D+00  E= 6.108169D-02
+              MO Center=  7.4D-05, -1.7D-10, -3.8D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.817714  1 C  s                 29     -0.912574  3 H  s          
-    32     -0.912502  4 H  s                 35     -0.912502  5 H  s          
-    13     -0.504392  1 C  pz                 6      0.183342  1 C  s          
-    23      0.142030  2 F  s                  9     -0.112033  1 C  pz         
-     5     -0.088694  1 C  pz                 2     -0.083357  1 C  s          
+    10      1.817724  1 C  s                 29     -0.912576  3 H  s          
+    32     -0.912504  4 H  s                 35     -0.912504  5 H  s          
+    13     -0.504381  1 C  pz                 6      0.183343  1 C  s          
+    23      0.142022  2 F  s                  9     -0.112031  1 C  pz         
+     5     -0.088693  1 C  pz                 2     -0.083358  1 C  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.007993D-01
-              MO Center= -2.5D-03,  4.7D-10,  3.9D-02, r^2= 2.3D+00
+ Vector   11  Occ=0.000000D+00  E= 1.007988D-01
+              MO Center= -2.5D-03,  5.3D-10,  3.9D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.058374  1 C  pz                23     -0.826502  2 F  s          
-    10      0.816795  1 C  s                 26      0.498687  2 F  pz         
-     9      0.274827  1 C  pz                22      0.211809  2 F  pz         
-     6      0.194611  1 C  s                 32     -0.171309  4 H  s          
-    35     -0.171309  5 H  s                 19     -0.169911  2 F  s          
+    13      1.058380  1 C  pz                23     -0.826503  2 F  s          
+    10      0.816775  1 C  s                 26      0.498686  2 F  pz         
+     9      0.274826  1 C  pz                22      0.211810  2 F  pz         
+     6      0.194610  1 C  s                 32     -0.171301  4 H  s          
+    35     -0.171301  5 H  s                 19     -0.169911  2 F  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.198896D-01
-              MO Center=  7.3D-01,  4.8D-08, -4.8D-01, r^2= 4.3D+00
+ Vector   12  Occ=0.000000D+00  E= 1.198885D-01
+              MO Center=  7.3D-01, -1.9D-08, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.984227  3 H  s                 11     -1.078202  1 C  px         
-    32     -0.991189  4 H  s                 35     -0.991188  5 H  s          
+    29      1.984227  3 H  s                 11     -1.078203  1 C  px         
+    32     -0.991189  4 H  s                 35     -0.991189  5 H  s          
      7     -0.254555  1 C  px                 3     -0.176502  1 C  px         
-    24      0.104519  2 F  px                28      0.060313  3 H  s          
+    24      0.104520  2 F  px                28      0.060313  3 H  s          
     27      0.032287  3 H  s                 31     -0.030694  4 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.199030D-01
-              MO Center= -7.3D-01, -4.8D-08, -4.8D-01, r^2= 4.3D+00
+ Vector   13  Occ=0.000000D+00  E= 1.199019D-01
+              MO Center= -7.3D-01,  1.9D-08, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      1.718375  4 H  s                 35     -1.718375  5 H  s          
@@ -647,168 +646,168 @@ task dft property
     31      0.053453  4 H  s                 34     -0.053453  5 H  s          
     30      0.027960  4 H  s                 33     -0.027960  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 3.127031D-01
-              MO Center=  2.2D-01,  5.8D-08,  4.1D-03, r^2= 2.9D+00
+ Vector   14  Occ=0.000000D+00  E= 3.127024D-01
+              MO Center=  2.2D-01,  4.4D-08,  4.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.586482  1 C  py                31     -1.134222  4 H  s          
-    34      1.134222  5 H  s                 25     -0.269674  2 F  py         
-    32      0.178241  4 H  s                 35     -0.178241  5 H  s          
+    12      1.586481  1 C  py                31     -1.134222  4 H  s          
+    34      1.134222  5 H  s                 25     -0.269675  2 F  py         
+    32      0.178242  4 H  s                 35     -0.178242  5 H  s          
     21     -0.103190  2 F  py                17     -0.083435  2 F  py         
     30     -0.076607  4 H  s                 33      0.076607  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 3.128081D-01
-              MO Center= -2.2D-01, -5.8D-08,  4.1D-03, r^2= 2.9D+00
+ Vector   15  Occ=0.000000D+00  E= 3.128075D-01
+              MO Center= -2.2D-01, -4.4D-08,  4.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.587171  1 C  px                28     -1.310295  3 H  s          
+    11      1.587170  1 C  px                28     -1.310295  3 H  s          
     31      0.654678  4 H  s                 34      0.654677  5 H  s          
-    24     -0.269727  2 F  px                29      0.205037  3 H  s          
-    20     -0.103218  2 F  px                32     -0.101840  4 H  s          
-    35     -0.101840  5 H  s                 27     -0.088588  3 H  s          
+    24     -0.269728  2 F  px                29      0.205038  3 H  s          
+    20     -0.103218  2 F  px                32     -0.101841  4 H  s          
+    35     -0.101841  5 H  s                 27     -0.088588  3 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 4.317586D-01
-              MO Center=  1.6D-04, -1.4D-10, -1.3D-02, r^2= 2.0D+00
+ Vector   16  Occ=0.000000D+00  E= 4.317580D-01
+              MO Center=  1.6D-04, -9.4D-11, -1.3D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.222318  1 C  pz                 9     -0.792217  1 C  pz         
-     6     -0.517597  1 C  s                 28      0.408550  3 H  s          
-    31      0.407654  4 H  s                 34      0.407654  5 H  s          
-    10     -0.372485  1 C  s                 23     -0.310907  2 F  s          
-     5     -0.270173  1 C  pz                22     -0.235416  2 F  pz         
+    13      1.222316  1 C  pz                 9     -0.792215  1 C  pz         
+     6     -0.517597  1 C  s                 28      0.408558  3 H  s          
+    31      0.407663  4 H  s                 34      0.407663  5 H  s          
+    10     -0.372506  1 C  s                 23     -0.310903  2 F  s          
+     5     -0.270172  1 C  pz                22     -0.235416  2 F  pz         
 
- Vector   17  Occ=0.000000D+00  E= 4.830781D-01
-              MO Center= -6.7D-04,  1.4D-10, -1.3D-01, r^2= 2.5D+00
+ Vector   17  Occ=0.000000D+00  E= 4.830773D-01
+              MO Center= -6.7D-04,  2.1D-10, -1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.804733  1 C  s                 28     -1.165242  3 H  s          
-    31     -1.166530  4 H  s                 34     -1.166530  5 H  s          
-     9     -0.468930  1 C  pz                23     -0.439381  2 F  s          
-    29      0.257989  3 H  s                 32      0.256872  4 H  s          
-    35      0.256872  5 H  s                  6      0.205997  1 C  s          
+    10      1.804727  1 C  s                 28     -1.165239  3 H  s          
+    31     -1.166527  4 H  s                 34     -1.166527  5 H  s          
+     9     -0.468935  1 C  pz                23     -0.439385  2 F  s          
+    29      0.257990  3 H  s                 32      0.256873  4 H  s          
+    35      0.256873  5 H  s                  6      0.205995  1 C  s          
 
- Vector   18  Occ=0.000000D+00  E= 5.647602D-01
-              MO Center=  2.6D-01, -2.0D-07, -2.2D-01, r^2= 3.0D+00
+ Vector   18  Occ=0.000000D+00  E= 5.647594D-01
+              MO Center=  2.6D-01, -3.9D-08, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.935848  3 H  s                 11      1.919329  1 C  px         
-     7     -1.044995  1 C  px                32      0.968113  4 H  s          
-    35      0.968115  5 H  s                 28      0.529528  3 H  s          
-     3     -0.273424  1 C  px                31     -0.265515  4 H  s          
+    29     -1.935847  3 H  s                 11      1.919330  1 C  px         
+     7     -1.044995  1 C  px                32      0.968114  4 H  s          
+    35      0.968114  5 H  s                 28      0.529527  3 H  s          
+     3     -0.273424  1 C  px                31     -0.265514  4 H  s          
     34     -0.265515  5 H  s                 24     -0.131201  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 5.647784D-01
-              MO Center= -2.6D-01,  2.0D-07, -2.2D-01, r^2= 3.0D+00
+ Vector   19  Occ=0.000000D+00  E= 5.647776D-01
+              MO Center= -2.6D-01,  4.0D-08, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.918661  1 C  py                32     -1.676685  4 H  s          
+    12      1.918662  1 C  py                32     -1.676684  4 H  s          
     35      1.676684  5 H  s                  8     -1.045075  1 C  py         
     31      0.459458  4 H  s                 34     -0.459458  5 H  s          
      4     -0.273443  1 C  py                25     -0.131145  2 F  py         
     30      0.077369  4 H  s                 33     -0.077369  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 7.234194D-01
+ Vector   20  Occ=0.000000D+00  E= 7.234186D-01
               MO Center= -1.4D-04, -1.9D-10, -3.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.057188  1 C  s                  6     -2.051134  1 C  s          
+    10      5.057190  1 C  s                  6     -2.051135  1 C  s          
     29     -0.940578  3 H  s                 32     -0.941319  4 H  s          
-    35     -0.941319  5 H  s                 13     -0.580238  1 C  pz         
-    23     -0.492107  2 F  s                 26      0.459285  2 F  pz         
+    35     -0.941319  5 H  s                 13     -0.580236  1 C  pz         
+    23     -0.492109  2 F  s                 26      0.459284  2 F  pz         
     28     -0.445981  3 H  s                 31     -0.445983  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 1.005740D+00
-              MO Center=  6.0D-05, -1.4D-10,  1.8D+00, r^2= 9.5D-01
+ Vector   21  Occ=0.000000D+00  E= 1.005742D+00
+              MO Center=  6.0D-05,  1.4D-10,  1.8D+00, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.344428  2 F  pz                22     -0.724304  2 F  pz         
-     6      0.604167  1 C  s                 19     -0.422736  2 F  s          
-     9      0.399807  1 C  pz                10     -0.315864  1 C  s          
-    23      0.282185  2 F  s                 18     -0.216806  2 F  pz         
+    26      1.344429  2 F  pz                22     -0.724304  2 F  pz         
+     6      0.604165  1 C  s                 19     -0.422736  2 F  s          
+     9      0.399807  1 C  pz                10     -0.315855  1 C  s          
+    23      0.282184  2 F  s                 18     -0.216806  2 F  pz         
     13     -0.092689  1 C  pz                15      0.075882  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.041230D+00
-              MO Center=  4.1D-02, -8.6D-08,  1.4D+00, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.041231D+00
+              MO Center=  4.1D-02,  5.8D-08,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.338571  2 F  py                21     -0.784729  2 F  py         
-    12     -0.757749  1 C  py                31      0.296937  4 H  s          
+    25      1.338571  2 F  py                21     -0.784728  2 F  py         
+    12     -0.757748  1 C  py                31      0.296936  4 H  s          
     34     -0.296936  5 H  s                 17     -0.260529  2 F  py         
-    32      0.120483  4 H  s                 35     -0.120482  5 H  s          
+    32      0.120482  4 H  s                 35     -0.120482  5 H  s          
      8     -0.060714  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 1.041251D+00
-              MO Center= -4.1D-02,  8.6D-08,  1.4D+00, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.041252D+00
+              MO Center= -4.1D-02, -5.8D-08,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      1.338634  2 F  px                20     -0.784730  2 F  px         
-    11     -0.758131  1 C  px                28      0.342820  3 H  s          
-    16     -0.260525  2 F  px                31     -0.171639  4 H  s          
-    34     -0.171640  5 H  s                 29      0.139248  3 H  s          
-    32     -0.069751  4 H  s                 35     -0.069751  5 H  s          
+    11     -0.758129  1 C  px                28      0.342820  3 H  s          
+    16     -0.260525  2 F  px                31     -0.171640  4 H  s          
+    34     -0.171639  5 H  s                 29      0.139247  3 H  s          
+    32     -0.069751  4 H  s                 35     -0.069750  5 H  s          
 
  Vector   24  Occ=0.000000D+00  E= 1.693453D+00
-              MO Center= -8.9D-05,  2.8D-10,  9.9D-01, r^2= 1.3D+00
+              MO Center= -8.9D-05,  2.9D-10,  9.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -3.003305  2 F  s                 10      2.737450  1 C  s          
+    23     -3.003304  2 F  s                 10      2.737448  1 C  s          
     19      1.780070  2 F  s                 26      1.352657  2 F  pz         
      9      0.658053  1 C  pz                13      0.484211  1 C  pz         
-    28     -0.464379  3 H  s                 31     -0.464733  4 H  s          
-    34     -0.464733  5 H  s                 22     -0.291186  2 F  pz         
+    28     -0.464379  3 H  s                 31     -0.464732  4 H  s          
+    34     -0.464732  5 H  s                 22     -0.291186  2 F  pz         
 
- Vector   25  Occ=0.000000D+00  E= 2.188915D+00
-              MO Center= -7.0D-04, -6.4D-09, -3.3D-01, r^2= 2.1D+00
+ Vector   25  Occ=0.000000D+00  E= 2.188914D+00
+              MO Center= -7.0D-04, -1.7D-09, -3.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.460541  3 H  s                 31      1.462060  4 H  s          
     34      1.462060  5 H  s                 10     -1.301306  1 C  s          
     27     -0.867154  3 H  s                 30     -0.867984  4 H  s          
     33     -0.867984  5 H  s                 23      0.466855  2 F  s          
-     9      0.386457  1 C  pz                 5     -0.329080  1 C  pz         
+     9      0.386456  1 C  pz                 5     -0.329080  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.205885D+00
-              MO Center=  5.2D-01,  8.2D-07, -3.6D-01, r^2= 1.8D+00
+ Vector   26  Occ=0.000000D+00  E= 2.205884D+00
+              MO Center=  5.2D-01,  4.6D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.772131  3 H  s                 27     -1.158101  3 H  s          
-    29     -0.977069  3 H  s                 31     -0.885128  4 H  s          
-    34     -0.885126  5 H  s                  7     -0.703172  1 C  px         
-    30      0.578404  4 H  s                 33      0.578403  5 H  s          
-     3      0.494624  1 C  px                32      0.488199  4 H  s          
+    29     -0.977069  3 H  s                 31     -0.885134  4 H  s          
+    34     -0.885120  5 H  s                  7     -0.703172  1 C  px         
+    30      0.578408  4 H  s                 33      0.578399  5 H  s          
+     3      0.494623  1 C  px                32      0.488202  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 2.205898D+00
-              MO Center= -5.2D-01, -8.1D-07, -3.6D-01, r^2= 1.8D+00
+ Vector   27  Occ=0.000000D+00  E= 2.205897D+00
+              MO Center= -5.2D-01, -4.6D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534285  4 H  s                 34     -1.534286  5 H  s          
-    30     -1.002677  4 H  s                 33      1.002678  5 H  s          
-    32     -0.846118  4 H  s                 35      0.846119  5 H  s          
+    31      1.534282  4 H  s                 34     -1.534290  5 H  s          
+    30     -1.002675  4 H  s                 33      1.002680  5 H  s          
+    32     -0.846117  4 H  s                 35      0.846121  5 H  s          
      8     -0.702818  1 C  py                 4      0.494408  1 C  py         
     12      0.115219  1 C  py                25      0.053690  2 F  py         
 
  Vector   28  Occ=0.000000D+00  E= 2.778984D+00
-              MO Center=  1.3D-05, -1.1D-11, -1.1D-01, r^2= 8.4D-01
+              MO Center=  1.3D-05, -3.7D-11, -1.1D-01, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.664111  1 C  pz                 5     -1.306829  1 C  pz         
     10      1.068058  1 C  s                 13     -0.710250  1 C  pz         
-    28     -0.426607  3 H  s                 31     -0.426690  4 H  s          
-    34     -0.426690  5 H  s                 26      0.295208  2 F  pz         
+    28     -0.426607  3 H  s                 31     -0.426689  4 H  s          
+    34     -0.426689  5 H  s                 26      0.295208  2 F  pz         
     27      0.285327  3 H  s                 30      0.285401  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.839981D+00
-              MO Center=  1.5D-02,  4.0D-09,  5.5D-03, r^2= 9.2D-01
+ Vector   29  Occ=0.000000D+00  E= 2.839980D+00
+              MO Center=  1.5D-02,  8.0D-09,  5.5D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.598799  1 C  py                 4     -1.258823  1 C  py         
+     8      1.598800  1 C  py                 4     -1.258823  1 C  py         
     12     -1.100500  1 C  py                30     -0.532155  4 H  s          
     33      0.532155  5 H  s                 31      0.417514  4 H  s          
     34     -0.417514  5 H  s                 32      0.365186  4 H  s          
     35     -0.365187  5 H  s                 25      0.046693  2 F  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.840091D+00
-              MO Center= -1.5D-02, -4.0D-09,  5.5D-03, r^2= 9.2D-01
+ Vector   30  Occ=0.000000D+00  E= 2.840090D+00
+              MO Center= -1.5D-02, -7.9D-09,  5.5D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.598604  1 C  px                 3     -1.258742  1 C  px         
@@ -817,8 +816,8 @@ task dft property
     30      0.307393  4 H  s                 33      0.307393  5 H  s          
     31     -0.241258  4 H  s                 34     -0.241258  5 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 6.083967D+00
-              MO Center=  2.5D-03,  1.7D-08,  1.4D+00, r^2= 3.6D-01
+ Vector   31  Occ=0.000000D+00  E= 6.083968D+00
+              MO Center=  2.5D-03,  1.5D-08,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.412950  2 F  py                17     -1.250989  2 F  py         
@@ -828,7 +827,7 @@ task dft property
     35      0.064276  5 H  s                  4      0.050624  1 C  py         
 
  Vector   32  Occ=0.000000D+00  E= 6.083979D+00
-              MO Center= -2.5D-03, -1.7D-08,  1.4D+00, r^2= 3.6D-01
+              MO Center= -2.5D-03, -1.5D-08,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.412956  2 F  px                16     -1.250990  2 F  px         
@@ -837,18 +836,18 @@ task dft property
      7     -0.071232  1 C  px                 3      0.050625  1 C  px         
     31      0.045466  4 H  s                 34      0.045465  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 6.098766D+00
-              MO Center=  7.1D-06, -2.1D-10,  1.4D+00, r^2= 3.7D-01
+ Vector   33  Occ=0.000000D+00  E= 6.098767D+00
+              MO Center=  7.1D-06, -1.9D-10,  1.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.446190  2 F  pz                18     -1.256683  2 F  pz         
-    26     -0.715049  2 F  pz                23      0.341312  2 F  s          
+    26     -0.715050  2 F  pz                23      0.341312  2 F  s          
     10     -0.319372  1 C  s                 13     -0.179034  1 C  pz         
     19     -0.158131  2 F  s                  9      0.085666  1 C  pz         
      5     -0.075731  1 C  pz                29      0.029677  3 H  s          
 
  Vector   34  Occ=0.000000D+00  E= 2.331008D+01
-              MO Center= -3.2D-06,  9.3D-15, -1.3D-03, r^2= 9.6D-02
+              MO Center= -3.2D-06, -1.3D-14, -1.3D-03, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2     -2.173141  1 C  s                  1      2.026011  1 C  s          
@@ -858,7 +857,7 @@ task dft property
     26      0.028720  2 F  pz         
 
  Vector   35  Occ=0.000000D+00  E= 6.671984D+01
-              MO Center= -2.0D-07, -1.4D-12,  1.4D+00, r^2= 2.7D-02
+              MO Center= -2.0D-07, -2.5D-12,  1.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15     -2.394457  2 F  s                 14      2.325824  2 F  s          
@@ -887,37 +886,39 @@ task dft property
 
      1   1 0 0     -0.000057     -0.000028     -0.000028      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -0.989266    -11.263236    -11.263236     21.537207
+     1   0 0 1     -0.989256    -11.263231    -11.263231     21.537207
 
-     2   2 0 0     -8.698003     -7.179384     -7.179384      5.660765
+     2   2 0 0     -8.698009     -7.179387     -7.179387      5.660765
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1     -0.000573     -0.000287     -0.000287      0.000000
-     2   0 2 0     -8.698093     -7.177686     -7.177686      5.657280
+     2   0 2 0     -8.698099     -7.177690     -7.177690      5.657280
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -11.629470    -37.207428    -37.207428     62.785385
+     2   0 0 2    -11.629453    -37.207419    -37.207419     62.785385
 
 
           -----------------------------------------
           Chemical Shielding Tensors (GIAO, in ppm)
           -----------------------------------------
 
+  fock_xc: ctype                     2
+  fock_xc: ctype                     4
                                 NWChem CPHF Module
                                 ------------------
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -968,7 +969,8 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    1.9902747986778284E-007
+  fock_xcd3d: ctype                     1
+ SCF residual:    1.9901469360129075E-007
 
 
 Iterative solution of linear equations
@@ -982,9 +984,13 @@ Iterative solution of linear equations
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
+  fock_xc: ctype                     2
      1      3    2.19D-01       7.5
+  fock_xc: ctype                     2
      2      6    5.88D-03       8.3
-     3      9    4.27D-04       9.1
+  fock_xc: ctype                     2
+     3      9    4.27D-04       9.2
+  fock_xc: ctype                     2
      4     12    2.06D-05      10.0
 
  Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf
@@ -994,24 +1000,24 @@ Iterative solution of linear equations
         Diamagnetic
     243.2752     -0.0000     -0.0052
      -0.0000    243.2847      0.0000
-     -0.0052      0.0000    258.4061
+     -0.0052      0.0000    258.4060
 
         Paramagnetic
-   -160.8022      0.0000     -0.0699
-      0.0000   -160.8083     -0.0000
+   -160.8018      0.0000     -0.0699
+      0.0000   -160.8079     -0.0000
      -0.0699     -0.0000    -68.7727
 
         Total Shielding Tensor
-     82.4730      0.0000     -0.0751
-      0.0000     82.4765     -0.0000
-     -0.0751     -0.0000    189.6334
+     82.4734      0.0000     -0.0751
+      0.0000     82.4768     -0.0000
+     -0.0751     -0.0000    189.6333
 
-           isotropic =     118.1943
-          anisotropy =     107.1588
+           isotropic =     118.1945
+          anisotropy =     107.1583
 
           Principal Components and Axis System
                  1           2           3
-              189.6335     82.4765     82.4730
+              189.6334     82.4768     82.4733
 
       1        -0.0007      0.0000      1.0000
       2        -0.0000      1.0000     -0.0000
@@ -1021,29 +1027,29 @@ Iterative solution of linear equations
 
       Atom:    2  F 
         Diamagnetic
-    466.2167      0.0000      0.0057
-      0.0000    466.2155      0.0000
+    466.2166      0.0000      0.0057
+      0.0000    466.2154      0.0000
       0.0057      0.0000    493.9763
 
         Paramagnetic
-     29.6249     -0.0000     -0.0872
-     -0.0000     29.5427      0.0000
-     -0.0872      0.0000    -75.8752
+     29.6241     -0.0000     -0.0872
+     -0.0000     29.5420     -0.0000
+     -0.0872     -0.0000    -75.8759
 
         Total Shielding Tensor
-    495.8416     -0.0000     -0.0815
-     -0.0000    495.7583      0.0000
-     -0.0815      0.0000    418.1011
+    495.8407     -0.0000     -0.0815
+     -0.0000    495.7573     -0.0000
+     -0.0815     -0.0000    418.1005
 
-           isotropic =     469.9003
-          anisotropy =      38.9120
+           isotropic =     469.8995
+          anisotropy =      38.9119
 
           Principal Components and Axis System
                  1           2           3
-              495.8417    495.7583    418.1011
+              495.8408    495.7573    418.1004
 
       1         1.0000      0.0000      0.0010
-      2        -0.0000      1.0000     -0.0000
+      2        -0.0000      1.0000      0.0000
       3        -0.0010     -0.0000      1.0000
 
 
@@ -1057,11 +1063,11 @@ Iterative solution of linear equations
         Paramagnetic
      -7.2683      0.0000      3.3321
       0.0000      2.3619     -0.0000
-      3.3321     -0.0000      2.8252
+      3.3321     -0.0000      2.8251
 
         Total Shielding Tensor
      28.1986      0.0000     -2.7693
-      0.0000     25.2535     -0.0000
+      0.0000     25.2536     -0.0000
      -2.7693     -0.0000     31.5207
 
            isotropic =      28.3243
@@ -1069,7 +1075,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0889     26.6304     25.2535
+               33.0889     26.6304     25.2536
 
       1        -0.4928      0.8702     -0.0000
       2        -0.0000      0.0000      1.0000
@@ -1085,11 +1091,11 @@ Iterative solution of linear equations
 
         Paramagnetic
      -0.0480      4.1748     -1.6674
-      4.1748     -4.8650      2.8884
+      4.1748     -4.8649      2.8884
      -1.6674      2.8884      2.8191
 
         Total Shielding Tensor
-     25.9934     -1.2727      1.3835
+     25.9935     -1.2727      1.3835
      -1.2727     27.4656     -2.3961
       1.3835     -2.3961     31.5232
 
@@ -1098,7 +1104,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0890     26.6339     25.2593
+               33.0890     26.6340     25.2593
 
       1         0.2462     -0.4345      0.8664
       2        -0.4266      0.7541      0.4994
@@ -1114,11 +1120,11 @@ Iterative solution of linear equations
 
         Paramagnetic
      -0.0480     -4.1748     -1.6674
-     -4.1748     -4.8650     -2.8884
+     -4.1748     -4.8649     -2.8884
      -1.6674     -2.8884      2.8191
 
         Total Shielding Tensor
-     25.9934      1.2727      1.3835
+     25.9935      1.2727      1.3835
       1.2727     27.4656      2.3961
       1.3835      2.3961     31.5232
 
@@ -1127,7 +1133,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0890     26.6339     25.2593
+               33.0890     26.6340     25.2593
 
       1         0.2462      0.4345      0.8664
       2         0.4266      0.7541     -0.4994
@@ -1136,7 +1142,7 @@ Iterative solution of linear equations
 
 
 
- Task  times  cpu:       10.2s     wall:       10.2s
+ Task  times  cpu:       10.3s     wall:       10.3s
 
 
                                 NWChem Input Module
@@ -1149,24 +1155,18 @@ Iterative solution of linear equations
 
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 77, address 0x13135a1b8:
-	type of elements:		double precision
-	number of elements:		33554432
-	address of client space:	0x13135a240
-	index for client space:		41783789
-	total number of bytes:		268435600
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        30	        59
-	current total bytes		 268435600	         0
-	maximum total bytes		 270816728	  22511656
-	maximum total K-bytes		    270817	     22512
-	maximum total M-bytes		       271	        23
+	current number of blocks	         0	         0
+	maximum number of blocks	        29	        53
+	current total bytes		         0	         0
+	maximum total bytes		   2381144	  22511656
+	maximum total K-bytes		      2382	     22512
+	maximum total M-bytes		         3	        23
 
 
                                      CITATION
@@ -1222,7 +1222,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:       10.3s     wall:       10.3s
- 1 freed nb_state ptr 0x613000005d00 
- 0 freed nb_state ptr 0x613000005d00 
- 2 freed nb_state ptr 0x613000005d00 
+ Total times  cpu:       10.4s     wall:       10.4s
diff --git a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out
index 1d47e78e6b..de6886d712 100644
--- a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out
+++ b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out
@@ -1,5 +1,4 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = /data/edo/nwchem/nwchem-symrot/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw
 
 
 
@@ -58,7 +57,7 @@ task dft property
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
 
 
@@ -91,21 +90,21 @@ task dft property
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Sat Oct 22 17:57:49 2022
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem
+    date            = Mon Aug 21 13:09:52 2023
 
-    compiled        = Sat_Oct_22_17:54:05_2022
-    source          = /Users/edo/nwchem/nwchem
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-4191-g39d87d64de
+    compiled        = Wed_Aug_16_15:41:23_2023
+    source          = /data/edo/nwchem/nwchem-symrot
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-664-g1840480707
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = /Users/edo/nwchem/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw
+    input           = /data/edo/nwchem/nwchem-symrot/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw
     prefix          = ch3f_trans_cam_nmr.
     data base       = ./ch3f_trans_cam_nmr.db
     status          = startup
-    nproc           =        3
+    nproc           =        2
     time left       =     -1s
 
 
@@ -113,10 +112,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   26214396 doubles =    200.0 Mbytes
-    stack    =   26214401 doubles =    200.0 Mbytes
-    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857597 doubles =    800.0 Mbytes
+    heap     =     26214394 doubles =      200.0 Mbytes
+    stack    =     26214399 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857593 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -423,39 +422,39 @@ task dft property
  LUMO         =       0.112239
 
   WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_trans_cam_nmr.movecs
-   Time after variat. SCF:      0.2
-   Time prior to 1st pass:      0.2
+   Time after variat. SCF:      0.5
+   Time prior to 1st pass:      0.5
 
  Grid_pts file          = ./ch3f_trans_cam_nmr.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     24        Max. recs in file   = 337750284
+ Max. records in memory =     35        Max. recs in file   =    601830
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  54
+           Heap Space remaining (MW):       25.78            25783634
           Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -139.6531680978 -1.77D+02  1.43D-02  5.15D-01     0.4
- d= 0,ls=0.0,diis     2   -139.6666943315 -1.35D-02  7.27D-03  3.99D-01     0.6
- d= 0,ls=0.0,diis     3   -139.6973921440 -3.07D-02  1.42D-03  2.70D-02     0.9
- d= 0,ls=0.0,diis     4   -139.6990027108 -1.61D-03  3.72D-04  7.74D-04     1.1
- d= 0,ls=0.0,diis     5   -139.6990819583 -7.92D-05  7.21D-05  2.51D-05     1.3
+ d= 0,ls=0.0,diis     1   -139.6531685439 -1.77D+02  1.43D-02  5.15D-01     1.1
+ d= 0,ls=0.0,diis     2   -139.6666947897 -1.35D-02  7.27D-03  3.99D-01     1.5
+ d= 0,ls=0.0,diis     3   -139.6973921509 -3.07D-02  1.42D-03  2.70D-02     1.9
+ d= 0,ls=0.0,diis     4   -139.6990027165 -1.61D-03  3.72D-04  7.74D-04     2.3
+ d= 0,ls=0.0,diis     5   -139.6990819633 -7.92D-05  7.21D-05  2.51D-05     2.7
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.6990844043 -2.45D-06  1.32D-05  1.15D-07     1.6
- d= 0,ls=0.0,diis     7   -139.6990844271 -2.28D-08  1.34D-06  4.44D-10     1.8
+ d= 0,ls=0.0,diis     6   -139.6990844093 -2.45D-06  1.32D-05  1.15D-07     3.2
+ d= 0,ls=0.0,diis     7   -139.6990844321 -2.28D-08  1.34D-06  4.43D-10     3.6
 
 
-         Total DFT energy =     -139.699084427076
-      One electron energy =     -266.574472995816
-           Coulomb energy =      106.437400128924
-    Exchange-Corr. energy =      -16.979414155089
+         Total DFT energy =     -139.699084432126
+      One electron energy =     -266.574472973245
+           Coulomb energy =      106.437400102950
+    Exchange-Corr. energy =      -16.979414156737
  Nuclear repulsion energy =       37.417402594906
 
- Numeric. integr. density =       18.000000049088
+ Numeric. integr. density =       18.000000078972
 
-     Total iterative time =      1.7s
+     Total iterative time =      3.1s
 
 
 
@@ -502,7 +501,7 @@ task dft property
     24      0.222053  2 F  px                16      0.179110  2 F  px         
      3      0.175158  1 C  px                11      0.175950  1 C  px         
     28      0.143486  3 H  s                 27      0.128199  3 H  s          
-    31     -0.071837  4 H  s                 34     -0.071824  5 H  s          
+    31     -0.071830  4 H  s                 34     -0.071830  5 H  s          
 
  Vector    6  Occ=2.000000D+00  E=-5.580498D-01
               MO Center=  8.8D-01,  3.0D+00,  5.4D+00, r^2= 1.4D+00
@@ -511,8 +510,8 @@ task dft property
      8      0.276251  1 C  py                21      0.255101  2 F  py         
     25      0.222068  2 F  py                17      0.179117  2 F  py         
      4      0.175172  1 C  py                12      0.175926  1 C  py         
-    31      0.124318  4 H  s                 34     -0.124325  5 H  s          
-    30      0.111094  4 H  s                 33     -0.111100  5 H  s          
+    31      0.124321  4 H  s                 34     -0.124321  5 H  s          
+    30      0.111097  4 H  s                 33     -0.111097  5 H  s          
 
  Vector    7  Occ=2.000000D+00  E=-5.478233D-01
               MO Center=  1.0D+00,  3.0D+00,  5.9D+00, r^2= 1.3D+00
@@ -531,18 +530,18 @@ task dft property
     24      0.390742  2 F  px                20      0.370194  2 F  px         
     16      0.267819  2 F  px                28     -0.221693  3 H  s          
      7     -0.187926  1 C  px                 3     -0.125322  1 C  px         
-    27     -0.121756  3 H  s                 31      0.110880  4 H  s          
-    34      0.110812  5 H  s                 29     -0.101773  3 H  s          
+    27     -0.121756  3 H  s                 31      0.110845  4 H  s          
+    34      0.110847  5 H  s                 29     -0.101773  3 H  s          
 
  Vector    9  Occ=2.000000D+00  E=-4.096568D-01
               MO Center=  8.8D-01,  3.0D+00,  5.8D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      0.390737  2 F  py                21      0.370189  2 F  py         
-    17      0.267816  2 F  py                31     -0.191974  4 H  s          
-    34      0.192014  5 H  s                  8     -0.187936  1 C  py         
-     4     -0.125344  1 C  py                30     -0.105438  4 H  s          
-    33      0.105460  5 H  s                 32     -0.088129  4 H  s          
+    17      0.267816  2 F  py                31     -0.191995  4 H  s          
+    34      0.191994  5 H  s                  8     -0.187936  1 C  py         
+     4     -0.125344  1 C  py                30     -0.105449  4 H  s          
+    33      0.105449  5 H  s                 32     -0.088138  4 H  s          
 
  Vector   10  Occ=0.000000D+00  E= 8.910683D-02
               MO Center=  1.0D+00,  3.0D+00,  4.5D+00, r^2= 4.8D+00
@@ -559,7 +558,7 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      2.045475  3 H  s                 11     -1.093398  1 C  px         
-    32     -1.023625  4 H  s                 35     -1.023619  5 H  s          
+    32     -1.023622  4 H  s                 35     -1.023622  5 H  s          
      7     -0.222174  1 C  px                 3     -0.169710  1 C  px         
     24      0.099908  2 F  px                27      0.027406  3 H  s          
     16      0.026293  2 F  px                20      0.025841  2 F  px         
@@ -568,7 +567,7 @@ task dft property
               MO Center=  2.5D-01,  3.0D+00,  4.5D+00, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.772386  4 H  s                 35     -1.772389  5 H  s          
+    32      1.772388  4 H  s                 35     -1.772387  5 H  s          
     12     -1.093389  1 C  py                 8     -0.222145  1 C  py         
      4     -0.169701  1 C  py                25      0.099892  2 F  py         
     17      0.026288  2 F  py                21      0.025836  2 F  py         
@@ -598,7 +597,7 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.632102  1 C  px                28     -1.319568  3 H  s          
-    31      0.659365  4 H  s                 34      0.659367  5 H  s          
+    31      0.659366  4 H  s                 34      0.659366  5 H  s          
     24     -0.287424  2 F  px                29      0.146612  3 H  s          
     20     -0.096619  2 F  px                27     -0.083114  3 H  s          
     16     -0.082576  2 F  px                32     -0.072780  4 H  s          
@@ -668,9 +667,9 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.336470  2 F  py                21     -0.785192  2 F  py         
-    12     -0.736100  1 C  py                31      0.289714  4 H  s          
-    34     -0.289672  5 H  s                 17     -0.260422  2 F  py         
-    32      0.117597  4 H  s                 35     -0.117579  5 H  s          
+    12     -0.736100  1 C  py                31      0.289693  4 H  s          
+    34     -0.289693  5 H  s                 17     -0.260422  2 F  py         
+    32      0.117588  4 H  s                 35     -0.117588  5 H  s          
      8     -0.064254  1 C  py         
 
  Vector   23  Occ=0.000000D+00  E= 1.123726D+00
@@ -679,9 +678,9 @@ task dft property
   ----- ------------  ---------------      ----- ------------  ---------------
     24      1.336523  2 F  px                20     -0.785195  2 F  px         
     11     -0.736343  1 C  px                28      0.334466  3 H  s          
-    16     -0.260420  2 F  px                31     -0.167457  4 H  s          
-    34     -0.167531  5 H  s                 29      0.135688  3 H  s          
-    32     -0.067987  4 H  s                 35     -0.068017  5 H  s          
+    16     -0.260420  2 F  px                31     -0.167494  4 H  s          
+    34     -0.167494  5 H  s                 29      0.135688  3 H  s          
+    32     -0.068002  4 H  s                 35     -0.068002  5 H  s          
 
  Vector   24  Occ=0.000000D+00  E= 1.768589D+00
               MO Center=  1.0D+00,  3.0D+00,  6.0D+00, r^2= 1.3D+00
@@ -708,10 +707,10 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.761591  3 H  s                 27     -1.157671  3 H  s          
-    29     -0.964085  3 H  s                 31     -0.881569  4 H  s          
+    29     -0.964085  3 H  s                 31     -0.881570  4 H  s          
     34     -0.881570  5 H  s                  7     -0.699941  1 C  px         
-    30      0.579206  4 H  s                 33      0.579207  5 H  s          
-     3      0.497458  1 C  px                32      0.482013  4 H  s          
+    30      0.579207  4 H  s                 33      0.579207  5 H  s          
+     3      0.497458  1 C  px                32      0.482014  4 H  s          
 
  Vector   27  Occ=0.000000D+00  E= 2.266080D+00
               MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
@@ -738,7 +737,7 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      1.596594  1 C  py                 4     -1.258481  1 C  py         
-    12     -1.093935  1 C  py                30     -0.533662  4 H  s          
+    12     -1.093935  1 C  py                30     -0.533661  4 H  s          
     33      0.533661  5 H  s                 31      0.417816  4 H  s          
     34     -0.417816  5 H  s                 32      0.361254  4 H  s          
     35     -0.361254  5 H  s                 25      0.044771  2 F  py         
@@ -750,7 +749,7 @@ task dft property
      7      1.596421  1 C  px                 3     -1.258423  1 C  px         
     11     -1.093933  1 C  px                27     -0.616197  3 H  s          
     28      0.482529  3 H  s                 29      0.416795  3 H  s          
-    30      0.308348  4 H  s                 33      0.308349  5 H  s          
+    30      0.308349  4 H  s                 33      0.308349  5 H  s          
     31     -0.241540  4 H  s                 34     -0.241540  5 H  s          
 
  Vector   31  Occ=0.000000D+00  E= 6.170269D+00
@@ -759,9 +758,9 @@ task dft property
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.412929  2 F  py                17     -1.250932  2 F  py         
     25     -0.630430  2 F  py                12      0.275283  1 C  py         
-    31     -0.078115  4 H  s                 34      0.078089  5 H  s          
-     8     -0.070527  1 C  py                32     -0.064125  4 H  s          
-    35      0.064103  5 H  s                  4      0.050188  1 C  py         
+    31     -0.078102  4 H  s                 34      0.078102  5 H  s          
+     8     -0.070527  1 C  py                32     -0.064114  4 H  s          
+    35      0.064114  5 H  s                  4      0.050188  1 C  py         
 
  Vector   32  Occ=0.000000D+00  E= 6.170279D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
@@ -771,7 +770,7 @@ task dft property
     24     -0.630451  2 F  px                11      0.275347  1 C  px         
     28     -0.090149  3 H  s                 29     -0.074009  3 H  s          
      7     -0.070529  1 C  px                 3      0.050188  1 C  px         
-    31      0.045156  4 H  s                 34      0.045202  5 H  s          
+    31      0.045179  4 H  s                 34      0.045179  5 H  s          
 
  Vector   33  Occ=0.000000D+00  E= 6.184786D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.7D-01
@@ -822,7 +821,7 @@ task dft property
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
      1   1 0 0     -0.000104    -17.007586    -17.007586     34.015068
-     1   0 1 0     -0.000000    -51.022602    -51.022602    102.045203
+     1   0 1 0      0.000000    -51.022602    -51.022602    102.045203
      1   0 0 1     -0.877410    -96.244978    -96.244978    191.612546
 
      2   2 0 0     -8.793836    -39.366879    -39.366879     69.939923
@@ -830,7 +829,7 @@ task dft property
      2   1 0 1     -1.658938   -181.877073   -181.877073    362.095208
      2   0 2 0     -8.794159   -296.481929   -296.481929    584.169699
      2   0 1 1     -4.974195   -545.629909   -545.629909   1086.285624
-     2   0 0 2    -28.059533  -1052.409029  -1052.409029   2076.758525
+     2   0 0 2    -28.059534  -1052.409029  -1052.409029   2076.758525
 
 
           -----------------------------------------
@@ -838,6 +837,8 @@ task dft property
           -----------------------------------------
 
   int_init: cando_txs set to always be  F
+  fock_xcd3d: ctype                     2
+  fock_xc: ctype                     4
                                 NWChem CPHF Module
                                 ------------------
 
@@ -853,7 +854,8 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    1.0895179956740881E-005
+  fock_xc: ctype                     1
+ SCF residual:    1.0892218050936118E-005
 
 
 Iterative solution of linear equations
@@ -862,16 +864,21 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time      6.8
+        Start time      8.7
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    1.75D+00       7.6
-     2      6    1.37D-01       8.4
-     3      9    1.21D-02       9.1
-     4     12    8.45D-04       9.9
-     5     15    9.11D-05      10.7
+  fock_xcd3d: ctype                     2
+     1      3    1.75D+00      10.1
+  fock_xcd3d: ctype                     2
+     2      6    1.37D-01      11.6
+  fock_xcd3d: ctype                     2
+     3      9    1.21D-02      13.0
+  fock_xcd3d: ctype                     2
+     4     12    8.45D-04      14.4
+  fock_xcd3d: ctype                     2
+     5     15    9.11D-05      15.8
 
  Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf
 
@@ -880,8 +887,8 @@ Iterative solution of linear equations
       Atom:    1  C 
         Diamagnetic
     243.3144     -0.0000      0.0002
-     -0.0000    243.3172     -0.0000
-      0.0002     -0.0000    257.0833
+     -0.0000    243.3172      0.0000
+      0.0002      0.0000    257.0833
 
         Paramagnetic
    -153.7288     -0.0009     -0.0160
@@ -908,8 +915,8 @@ Iterative solution of linear equations
 
       Atom:    2  F 
         Diamagnetic
-    464.5114     -0.0000      0.0011
-     -0.0000    464.5118     -0.0000
+    464.5114      0.0000      0.0011
+      0.0000    464.5118     -0.0000
       0.0011     -0.0000    494.1448
 
         Paramagnetic
@@ -927,7 +934,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-              493.8463    493.8268    415.0189
+              493.8464    493.8268    415.0189
 
       1         0.8913     -0.4535      0.0003
       2         0.4535      0.8913     -0.0001
@@ -937,9 +944,9 @@ Iterative solution of linear equations
 
       Atom:    3  H 
         Diamagnetic
-     35.6095      0.0000     -5.9841
-      0.0000     23.1593     -0.0000
-     -5.9841     -0.0000     28.7129
+     35.6095     -0.0000     -5.9841
+     -0.0000     23.1593      0.0000
+     -5.9841      0.0000     28.7129
 
         Paramagnetic
      -6.8812     -0.0002      3.1756
@@ -1023,7 +1030,7 @@ Iterative solution of linear equations
 
 
 
- Task  times  cpu:       10.8s     wall:       10.8s
+ Task  times  cpu:       15.9s     wall:       15.9s
 
 
                                 NWChem Input Module
@@ -1057,19 +1064,19 @@ Iterative solution of linear equations
  h                           6-311G                  3        3   3s
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -1190,63 +1197,63 @@ Iterative solution of linear equations
 
 ch3f_trans_cam_nmr
 
-   Time after variat. SCF:     10.9
-   Time prior to 1st pass:     10.9
+   Time after variat. SCF:     16.1
+   Time prior to 1st pass:     16.1
 
  Grid_pts file          = ./ch3f_trans_cam_nmr.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     24        Max. recs in file   = 337750284
+ Max. records in memory =     35        Max. recs in file   =    601830
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  54
+           Heap Space remaining (MW):       25.78            25783250
           Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.6990844272 -1.77D+02  3.72D-07  5.94D-11    11.2
- d= 0,ls=0.0,diis     2   -139.6990844272 -8.73D-12  6.97D-08  4.41D-11    11.4
+ d= 0,ls=0.0,diis     1   -139.6990844325 -1.77D+02  3.72D-07  5.93D-11    16.8
+ d= 0,ls=0.0,diis     2   -139.6990844325 -8.84D-12  6.97D-08  4.41D-11    17.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  30
+           Heap Space remaining (MW):       25.78            25782890
           Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.7043987181 -5.31D-03  2.24D-03  2.14D-03    11.7
- d= 0,ls=0.0,diis     2   -139.7050233898 -6.25D-04  4.16D-04  1.02D-03    11.9
- d= 0,ls=0.0,diis     3   -139.7050864636 -6.31D-05  2.60D-04  2.29D-04    12.2
- d= 0,ls=0.0,diis     4   -139.7051054756 -1.90D-05  4.57D-05  2.16D-06    12.4
- d= 0,ls=0.0,diis     5   -139.7051057785 -3.03D-07  1.24D-05  6.93D-07    12.7
- d= 0,ls=0.0,diis     6   -139.7051058623 -8.39D-08  2.60D-06  6.20D-09    12.9
+ d= 0,ls=0.0,diis     1   -139.7043983715 -5.31D-03  2.24D-03  2.14D-03    17.6
+ d= 0,ls=0.0,diis     2   -139.7050229551 -6.25D-04  4.15D-04  1.02D-03    18.1
+ d= 0,ls=0.0,diis     3   -139.7050860202 -6.31D-05  2.60D-04  2.29D-04    18.5
+ d= 0,ls=0.0,diis     4   -139.7051050292 -1.90D-05  4.57D-05  2.16D-06    18.9
+ d= 0,ls=0.0,diis     5   -139.7051053320 -3.03D-07  1.24D-05  6.93D-07    19.4
+ d= 0,ls=0.0,diis     6   -139.7051054159 -8.38D-08  2.60D-06  6.20D-09    19.8
 
 
-         Total DFT energy =     -139.705105862342
-      One electron energy =     -266.783434600716
-           Coulomb energy =      106.546567170288
-    Exchange-Corr. energy =      -16.986381996021
+         Total DFT energy =     -139.705105415851
+      One electron energy =     -266.783418717338
+           Coulomb energy =      106.546559072707
+    Exchange-Corr. energy =      -16.986381490746
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.100740969201
+             COSMO energy =        0.100733124620
 
- Numeric. integr. density =       18.000000046267
+ Numeric. integr. density =       18.000000077502
 
-     Total iterative time =      2.1s
+     Total iterative time =      3.7s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.699084427203
-                 sol phase energy =      -139.705105862342
- (electrostatic) solvation energy =         0.006021435140 (    3.78 kcal/mol)
+                 gas phase energy =      -139.699084432482
+                 sol phase energy =      -139.705105415851
+ (electrostatic) solvation energy =         0.006020983369 (    3.78 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.472005D+01
+ Vector    1  Occ=2.000000D+00  E=-2.472004D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -1258,283 +1265,283 @@ ch3f_trans_cam_nmr
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.563154  1 C  s                  2      0.463641  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.276186D+00
+ Vector    3  Occ=2.000000D+00  E=-1.276185D+00
               MO Center=  1.0D+00,  3.0D+00,  6.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.572212  2 F  s                 23      0.459667  2 F  s          
+    19      0.572212  2 F  s                 23      0.459666  2 F  s          
     15     -0.193716  2 F  s                  6      0.139969  1 C  s          
     14     -0.120033  2 F  s                 22     -0.079976  2 F  pz         
      9      0.066048  1 C  pz                 2     -0.053510  1 C  s          
     26     -0.049110  2 F  pz                 5      0.046722  1 C  pz         
 
- Vector    4  Occ=2.000000D+00  E=-7.789031D-01
+ Vector    4  Occ=2.000000D+00  E=-7.789036D-01
               MO Center=  1.0D+00,  3.0D+00,  5.1D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460819  1 C  s                 10      0.309232  1 C  s          
+     6      0.460819  1 C  s                 10      0.309233  1 C  s          
     23     -0.223715  2 F  s                 19     -0.192492  2 F  s          
-     2     -0.165707  1 C  s                 22     -0.128974  2 F  pz         
-     1     -0.104299  1 C  s                 18     -0.091721  2 F  pz         
-    26     -0.091739  2 F  pz                27      0.089900  3 H  s          
+     2     -0.165707  1 C  s                 22     -0.128973  2 F  pz         
+     1     -0.104299  1 C  s                 18     -0.091720  2 F  pz         
+    26     -0.091738  2 F  pz                27      0.089900  3 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.557449D-01
+ Vector    5  Occ=2.000000D+00  E=-5.557450D-01
               MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.281255  2 F  px                 7      0.261315  1 C  px         
-    24      0.254807  2 F  px                16      0.198779  2 F  px         
-    11      0.170985  1 C  px                 3      0.165247  1 C  px         
-    28      0.124167  3 H  s                 27      0.117860  3 H  s          
-    31     -0.063040  4 H  s                 34     -0.063036  5 H  s          
+    20      0.281253  2 F  px                 7      0.261316  1 C  px         
+    24      0.254804  2 F  px                16      0.198778  2 F  px         
+    11      0.170985  1 C  px                 3      0.165248  1 C  px         
+    28      0.124169  3 H  s                 27      0.117861  3 H  s          
+    31     -0.063039  4 H  s                 34     -0.063039  5 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-5.557256D-01
+ Vector    6  Occ=2.000000D+00  E=-5.557257D-01
               MO Center=  9.0D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.281313  2 F  py                 8      0.261325  1 C  py         
-    25      0.254911  2 F  py                17      0.198828  2 F  py         
-    12      0.170860  1 C  py                 4      0.165264  1 C  py         
-    31      0.108136  4 H  s                 34     -0.108138  5 H  s          
-    30      0.102683  4 H  s                 33     -0.102685  5 H  s          
+    21      0.281311  2 F  py                 8      0.261326  1 C  py         
+    25      0.254908  2 F  py                17      0.198826  2 F  py         
+    12      0.170861  1 C  py                 4      0.165265  1 C  py         
+    31      0.108138  4 H  s                 34     -0.108138  5 H  s          
+    30      0.102685  4 H  s                 33     -0.102684  5 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.528076D-01
+ Vector    7  Occ=2.000000D+00  E=-5.528072D-01
               MO Center=  1.0D+00,  3.0D+00,  5.9D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.355190  2 F  pz                26      0.331234  2 F  pz         
-    18      0.249563  2 F  pz                 9     -0.243527  1 C  pz         
-     5     -0.155392  1 C  pz                10      0.134629  1 C  s          
-    23      0.111734  2 F  s                 19      0.110961  2 F  s          
-    13     -0.057203  1 C  pz                27      0.057045  3 H  s          
+    22      0.355190  2 F  pz                26      0.331233  2 F  pz         
+    18      0.249563  2 F  pz                 9     -0.243528  1 C  pz         
+     5     -0.155392  1 C  pz                10      0.134627  1 C  s          
+    23      0.111736  2 F  s                 19      0.110962  2 F  s          
+    13     -0.057204  1 C  pz                27      0.057044  3 H  s          
 
  Vector    8  Occ=2.000000D+00  E=-4.112764D-01
               MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.376057  2 F  px                20      0.348741  2 F  px         
-    16      0.253101  2 F  px                28     -0.223913  3 H  s          
-     7     -0.213953  1 C  px                 3     -0.140139  1 C  px         
-    27     -0.130693  3 H  s                 31      0.111912  4 H  s          
-    34      0.111891  5 H  s                 29     -0.094244  3 H  s          
+    24      0.376058  2 F  px                20      0.348743  2 F  px         
+    16      0.253102  2 F  px                28     -0.223913  3 H  s          
+     7     -0.213951  1 C  px                 3     -0.140138  1 C  px         
+    27     -0.130693  3 H  s                 31      0.111902  4 H  s          
+    34      0.111901  5 H  s                 29     -0.094244  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.112650D-01
+ Vector    9  Occ=2.000000D+00  E=-4.112649D-01
               MO Center=  8.6D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.375979  2 F  py                21      0.348713  2 F  py         
-    17      0.253073  2 F  py                 8     -0.214004  1 C  py         
-    31     -0.193993  4 H  s                 34      0.194004  5 H  s          
-     4     -0.140180  1 C  py                30     -0.113190  4 H  s          
-    33      0.113196  5 H  s                 12     -0.081709  1 C  py         
+    25      0.375980  2 F  py                21      0.348714  2 F  py         
+    17      0.253074  2 F  py                 8     -0.214002  1 C  py         
+    31     -0.193998  4 H  s                 34      0.193999  5 H  s          
+     4     -0.140178  1 C  py                30     -0.113192  4 H  s          
+    33      0.113193  5 H  s                 12     -0.081706  1 C  py         
 
- Vector   10  Occ=0.000000D+00  E= 1.030798D-01
+ Vector   10  Occ=0.000000D+00  E= 1.030788D-01
               MO Center=  1.0D+00,  3.0D+00,  4.6D+00, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.871805  1 C  s                 29     -0.936314  3 H  s          
+    10      1.871813  1 C  s                 29     -0.936315  3 H  s          
     32     -0.936813  4 H  s                 35     -0.936813  5 H  s          
-    13     -0.466571  1 C  pz                 6      0.160636  1 C  s          
-    23      0.113259  2 F  s                  9     -0.089247  1 C  pz         
-     2     -0.081648  1 C  s                  5     -0.079567  1 C  pz         
+    13     -0.466562  1 C  pz                 6      0.160636  1 C  s          
+    23      0.113253  2 F  s                  9     -0.089247  1 C  pz         
+     2     -0.081648  1 C  s                  5     -0.079566  1 C  pz         
 
- Vector   11  Occ=0.000000D+00  E= 1.555031D-01
+ Vector   11  Occ=0.000000D+00  E= 1.555026D-01
               MO Center=  9.9D-01,  3.0D+00,  5.0D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.114429  1 C  pz                23     -0.849418  2 F  s          
-    10      0.742156  1 C  s                 26      0.495773  2 F  pz         
-     9      0.257643  1 C  pz                22      0.201702  2 F  pz         
-     6      0.169059  1 C  s                 19     -0.167267  2 F  s          
+    13      1.114434  1 C  pz                23     -0.849419  2 F  s          
+    10      0.742139  1 C  s                 26      0.495772  2 F  pz         
+     9      0.257642  1 C  pz                22      0.201703  2 F  pz         
+     6      0.169058  1 C  s                 19     -0.167267  2 F  s          
      5      0.160886  1 C  pz                18      0.154544  2 F  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.625808D-01
+ Vector   12  Occ=0.000000D+00  E= 1.625797D-01
               MO Center=  1.8D+00,  3.0D+00,  4.5D+00, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      2.047088  3 H  s                 11     -1.087246  1 C  px         
-    32     -1.020810  4 H  s                 35     -1.020797  5 H  s          
-     7     -0.221579  1 C  px                 3     -0.168799  1 C  px         
+    32     -1.020803  4 H  s                 35     -1.020805  5 H  s          
+     7     -0.221580  1 C  px                 3     -0.168799  1 C  px         
     24      0.098178  2 F  px                27      0.029999  3 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.625919D-01
+ Vector   13  Occ=0.000000D+00  E= 1.625908D-01
               MO Center=  2.5D-01,  3.0D+00,  4.5D+00, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.771964  4 H  s                 35     -1.771971  5 H  s          
+    32      1.771968  4 H  s                 35     -1.771967  5 H  s          
     12     -1.088916  1 C  py                 8     -0.221424  1 C  py         
      4     -0.168807  1 C  py                25      0.098490  2 F  py         
     30      0.026000  4 H  s                 33     -0.026000  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 3.648318D-01
+ Vector   14  Occ=0.000000D+00  E= 3.648312D-01
               MO Center=  1.2D+00,  3.0D+00,  5.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.642606  1 C  py                31     -1.138397  4 H  s          
-    34      1.138396  5 H  s                 25     -0.279124  2 F  py         
-    32      0.112643  4 H  s                 35     -0.112643  5 H  s          
+    12      1.642605  1 C  py                31     -1.138397  4 H  s          
+    34      1.138397  5 H  s                 25     -0.279125  2 F  py         
+    32      0.112644  4 H  s                 35     -0.112644  5 H  s          
     21     -0.099966  2 F  py                17     -0.082728  2 F  py         
     30     -0.071867  4 H  s                 33      0.071867  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 3.649464D-01
+ Vector   15  Occ=0.000000D+00  E= 3.649457D-01
               MO Center=  7.7D-01,  3.0D+00,  5.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.643335  1 C  px                28     -1.315027  3 H  s          
-    31      0.657091  4 H  s                 34      0.657092  5 H  s          
-    24     -0.279175  2 F  px                29      0.129259  3 H  s          
+    11      1.643334  1 C  px                28     -1.315028  3 H  s          
+    31      0.657092  4 H  s                 34      0.657091  5 H  s          
+    24     -0.279175  2 F  px                29      0.129260  3 H  s          
     20     -0.099990  2 F  px                16     -0.082747  2 F  px         
-    27     -0.083106  3 H  s                 32     -0.063968  4 H  s          
+    27     -0.083106  3 H  s                 32     -0.063969  4 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 4.930522D-01
+ Vector   16  Occ=0.000000D+00  E= 4.930516D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.197236  1 C  pz                 9     -0.807986  1 C  pz         
-     6     -0.520823  1 C  s                 10     -0.403360  1 C  s          
-    28      0.402606  3 H  s                 31      0.401784  4 H  s          
-    34      0.401784  5 H  s                 23     -0.290367  2 F  s          
-     5     -0.273119  1 C  pz                22     -0.237796  2 F  pz         
+    13      1.197234  1 C  pz                 9     -0.807984  1 C  pz         
+     6     -0.520822  1 C  s                 10     -0.403381  1 C  s          
+    28      0.402614  3 H  s                 31      0.401793  4 H  s          
+    34      0.401793  5 H  s                 23     -0.290363  2 F  s          
+     5     -0.273118  1 C  pz                22     -0.237796  2 F  pz         
 
- Vector   17  Occ=0.000000D+00  E= 5.454743D-01
+ Vector   17  Occ=0.000000D+00  E= 5.454735D-01
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.894656  1 C  s                 28     -1.182086  3 H  s          
-    31     -1.183229  4 H  s                 34     -1.183229  5 H  s          
-     9     -0.465139  1 C  pz                23     -0.446247  2 F  s          
-    29      0.233138  3 H  s                 32      0.231878  4 H  s          
-    35      0.231878  5 H  s                 26      0.204722  2 F  pz         
+    10      1.894650  1 C  s                 28     -1.182083  3 H  s          
+    31     -1.183226  4 H  s                 34     -1.183226  5 H  s          
+     9     -0.465144  1 C  pz                23     -0.446251  2 F  s          
+    29      0.233139  3 H  s                 32      0.231879  4 H  s          
+    35      0.231879  5 H  s                 26      0.204721  2 F  pz         
 
- Vector   18  Occ=0.000000D+00  E= 6.231335D-01
+ Vector   18  Occ=0.000000D+00  E= 6.231327D-01
               MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.885468  3 H  s                 11      1.873295  1 C  px         
-     7     -1.057422  1 C  px                32      0.942964  4 H  s          
-    35      0.942967  5 H  s                 28      0.553804  3 H  s          
-    31     -0.277708  4 H  s                 34     -0.277709  5 H  s          
+    29     -1.885468  3 H  s                 11      1.873296  1 C  px         
+     7     -1.057422  1 C  px                32      0.942965  4 H  s          
+    35      0.942966  5 H  s                 28      0.553804  3 H  s          
+    31     -0.277708  4 H  s                 34     -0.277708  5 H  s          
      3     -0.274187  1 C  px                24     -0.127685  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 6.231566D-01
+ Vector   19  Occ=0.000000D+00  E= 6.231558D-01
               MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.872683  1 C  py                32     -1.633062  4 H  s          
+    12      1.872684  1 C  py                32     -1.633061  4 H  s          
     35      1.633060  5 H  s                  8     -1.057492  1 C  py         
-    31      0.480469  4 H  s                 34     -0.480468  5 H  s          
+    31      0.480468  4 H  s                 34     -0.480468  5 H  s          
      4     -0.274203  1 C  py                25     -0.127630  2 F  py         
     30      0.074637  4 H  s                 33     -0.074637  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 7.798428D-01
+ Vector   20  Occ=0.000000D+00  E= 7.798419D-01
               MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.024336  1 C  s                  6     -2.061098  1 C  s          
-    29     -0.931130  3 H  s                 32     -0.931764  4 H  s          
-    35     -0.931764  5 H  s                 13     -0.573233  1 C  pz         
-    23     -0.499007  2 F  s                 26      0.452130  2 F  pz         
+    10      5.024338  1 C  s                  6     -2.061099  1 C  s          
+    29     -0.931130  3 H  s                 32     -0.931763  4 H  s          
+    35     -0.931763  5 H  s                 13     -0.573230  1 C  pz         
+    23     -0.499009  2 F  s                 26      0.452128  2 F  pz         
     28     -0.435662  3 H  s                 31     -0.435671  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 1.073435D+00
+ Vector   21  Occ=0.000000D+00  E= 1.073437D+00
               MO Center=  1.0D+00,  3.0D+00,  6.9D+00, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.348850  2 F  pz                22     -0.728184  2 F  pz         
-     6      0.589491  1 C  s                 19     -0.419680  2 F  s          
-     9      0.397811  1 C  pz                10     -0.282601  1 C  s          
-    23      0.271048  2 F  s                 18     -0.217568  2 F  pz         
+    26      1.348851  2 F  pz                22     -0.728183  2 F  pz         
+     6      0.589489  1 C  s                 19     -0.419680  2 F  s          
+     9      0.397811  1 C  pz                10     -0.282592  1 C  s          
+    23      0.271047  2 F  s                 18     -0.217568  2 F  pz         
     13     -0.088279  1 C  pz                15      0.075571  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.109192D+00
+ Vector   22  Occ=0.000000D+00  E= 1.109193D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.337431  2 F  py                21     -0.786502  2 F  py         
-    12     -0.749673  1 C  py                31      0.293961  4 H  s          
-    34     -0.293924  5 H  s                 17     -0.260249  2 F  py         
-    32      0.119768  4 H  s                 35     -0.119753  5 H  s          
+    12     -0.749672  1 C  py                31      0.293942  4 H  s          
+    34     -0.293942  5 H  s                 17     -0.260249  2 F  py         
+    32      0.119761  4 H  s                 35     -0.119761  5 H  s          
      8     -0.061832  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 1.109212D+00
+ Vector   23  Occ=0.000000D+00  E= 1.109214D+00
               MO Center=  9.6D-01,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      1.337493  2 F  px                20     -0.786504  2 F  px         
-    11     -0.750037  1 C  px                28      0.339361  3 H  s          
-    16     -0.260246  2 F  px                31     -0.169878  4 H  s          
-    34     -0.169942  5 H  s                 29      0.138402  3 H  s          
-    32     -0.069312  4 H  s                 35     -0.069338  5 H  s          
+    11     -0.750036  1 C  px                28      0.339360  3 H  s          
+    16     -0.260246  2 F  px                31     -0.169910  4 H  s          
+    34     -0.169910  5 H  s                 29      0.138402  3 H  s          
+    32     -0.069324  4 H  s                 35     -0.069325  5 H  s          
 
  Vector   24  Occ=0.000000D+00  E= 1.762569D+00
               MO Center=  1.0D+00,  3.0D+00,  6.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      3.001128  2 F  s                 10     -2.727202  1 C  s          
+    23      3.001128  2 F  s                 10     -2.727200  1 C  s          
     19     -1.782968  2 F  s                 26     -1.347455  2 F  pz         
      9     -0.655668  1 C  pz                13     -0.482120  1 C  pz         
-    28      0.467385  3 H  s                 31      0.467733  4 H  s          
-    34      0.467733  5 H  s                 22      0.290273  2 F  pz         
+    28      0.467385  3 H  s                 31      0.467732  4 H  s          
+    34      0.467732  5 H  s                 22      0.290273  2 F  pz         
 
- Vector   25  Occ=0.000000D+00  E= 2.263864D+00
+ Vector   25  Occ=0.000000D+00  E= 2.263863D+00
               MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.450368  3 H  s                 31      1.452505  4 H  s          
-    34      1.452505  5 H  s                 10     -1.290809  1 C  s          
-    27     -0.867121  3 H  s                 30     -0.868365  4 H  s          
+    28      1.450368  3 H  s                 31      1.452504  4 H  s          
+    34      1.452504  5 H  s                 10     -1.290809  1 C  s          
+    27     -0.867122  3 H  s                 30     -0.868365  4 H  s          
     33     -0.868365  5 H  s                 23      0.454835  2 F  s          
-     9      0.389564  1 C  pz                 5     -0.332253  1 C  pz         
+     9      0.389564  1 C  pz                 5     -0.332252  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.280022D+00
+ Vector   26  Occ=0.000000D+00  E= 2.280021D+00
               MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.762796  3 H  s                 27     -1.157584  3 H  s          
-    29     -0.963484  3 H  s                 31     -0.879952  4 H  s          
-    34     -0.879949  5 H  s                  7     -0.702776  1 C  px         
-    30      0.577837  4 H  s                 33      0.577835  5 H  s          
-     3      0.498944  1 C  px                32      0.481319  4 H  s          
+    29     -0.963484  3 H  s                 31     -0.879967  4 H  s          
+    34     -0.879935  5 H  s                  7     -0.702776  1 C  px         
+    30      0.577847  4 H  s                 33      0.577826  5 H  s          
+     3      0.498944  1 C  px                32      0.481327  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 2.280029D+00
+ Vector   27  Occ=0.000000D+00  E= 2.280028D+00
               MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.525909  4 H  s                 34     -1.525911  5 H  s          
-    30     -1.002055  4 H  s                 33      1.002056  5 H  s          
-    32     -0.834297  4 H  s                 35      0.834298  5 H  s          
+    31      1.525901  4 H  s                 34     -1.525919  5 H  s          
+    30     -1.002049  4 H  s                 33      1.002061  5 H  s          
+    32     -0.834292  4 H  s                 35      0.834302  5 H  s          
      8     -0.702413  1 C  py                 4      0.498723  1 C  py         
     12      0.112338  1 C  py                25      0.052980  2 F  py         
 
- Vector   28  Occ=0.000000D+00  E= 2.849820D+00
+ Vector   28  Occ=0.000000D+00  E= 2.849819D+00
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.661778  1 C  pz                 5     -1.306732  1 C  pz         
-    10      1.065607  1 C  s                 13     -0.706764  1 C  pz         
-    28     -0.427427  3 H  s                 31     -0.427511  4 H  s          
+    10      1.065606  1 C  s                 13     -0.706764  1 C  pz         
+    28     -0.427426  3 H  s                 31     -0.427511  4 H  s          
     34     -0.427511  5 H  s                 26      0.294667  2 F  pz         
     27      0.287136  3 H  s                 30      0.287213  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.912269D+00
+ Vector   29  Occ=0.000000D+00  E= 2.912268D+00
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      1.595414  1 C  py                 4     -1.257896  1 C  py         
-    12     -1.094098  1 C  py                30     -0.535006  4 H  s          
-    33      0.535005  5 H  s                 31      0.419735  4 H  s          
+    12     -1.094098  1 C  py                30     -0.535005  4 H  s          
+    33      0.535006  5 H  s                 31      0.419735  4 H  s          
     34     -0.419735  5 H  s                 32      0.360699  4 H  s          
-    35     -0.360699  5 H  s                 25      0.045701  2 F  py         
+    35     -0.360700  5 H  s                 25      0.045701  2 F  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.912380D+00
+ Vector   30  Occ=0.000000D+00  E= 2.912379D+00
               MO Center=  9.9D-01,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.595214  1 C  px                 3     -1.257812  1 C  px         
+     7      1.595215  1 C  px                 3     -1.257812  1 C  px         
     11     -1.094181  1 C  px                27     -0.617927  3 H  s          
     28      0.485017  3 H  s                 29      0.416230  3 H  s          
-    30      0.309036  4 H  s                 33      0.309037  5 H  s          
-    31     -0.242534  4 H  s                 34     -0.242535  5 H  s          
+    30      0.309037  4 H  s                 33      0.309036  5 H  s          
+    31     -0.242535  4 H  s                 34     -0.242534  5 H  s          
 
  Vector   31  Occ=0.000000D+00  E= 6.159992D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
@@ -1542,11 +1549,11 @@ ch3f_trans_cam_nmr
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.412529  2 F  py                17     -1.251076  2 F  py         
     25     -0.629967  2 F  py                12      0.275875  1 C  py         
-    31     -0.078372  4 H  s                 34      0.078349  5 H  s          
-     8     -0.071220  1 C  py                32     -0.064174  4 H  s          
-    35      0.064155  5 H  s                  4      0.050592  1 C  py         
+    31     -0.078360  4 H  s                 34      0.078360  5 H  s          
+     8     -0.071220  1 C  py                32     -0.064165  4 H  s          
+    35      0.064165  5 H  s                  4      0.050592  1 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 6.160003D+00
+ Vector   32  Occ=0.000000D+00  E= 6.160004D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -1554,14 +1561,14 @@ ch3f_trans_cam_nmr
     24     -0.629988  2 F  px                11      0.275944  1 C  px         
     28     -0.090450  3 H  s                 29     -0.074076  3 H  s          
      7     -0.071223  1 C  px                 3      0.050593  1 C  px         
-    31      0.045312  4 H  s                 34      0.045352  5 H  s          
+    31      0.045332  4 H  s                 34      0.045332  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 6.174199D+00
+ Vector   33  Occ=0.000000D+00  E= 6.174200D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.445750  2 F  pz                18     -1.256768  2 F  pz         
-    26     -0.713772  2 F  pz                23      0.340618  2 F  s          
+    26     -0.713773  2 F  pz                23      0.340618  2 F  s          
     10     -0.318704  1 C  s                 13     -0.178569  1 C  pz         
     19     -0.157905  2 F  s                  9      0.085679  1 C  pz         
      5     -0.075481  1 C  pz                29      0.029590  3 H  s          
@@ -1605,15 +1612,15 @@ ch3f_trans_cam_nmr
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
      1   1 0 0     -0.000012    -17.007540    -17.007540     34.015068
-     1   0 1 0     -0.000000    -51.022602    -51.022602    102.045203
-     1   0 0 1     -1.015726    -96.314136    -96.314136    191.612546
+     1   0 1 0      0.000000    -51.022602    -51.022602    102.045203
+     1   0 0 1     -1.015715    -96.314131    -96.314131    191.612546
 
-     2   2 0 0     -8.706181    -39.323052    -39.323052     69.939923
+     2   2 0 0     -8.706187    -39.323055    -39.323055     69.939923
      2   1 1 0     -0.000066    -96.418769    -96.418769    192.837473
-     2   1 0 1     -1.920149   -182.007678   -182.007678    362.095208
-     2   0 2 0     -8.706287   -296.437993   -296.437993    584.169699
-     2   0 1 1     -5.758330   -546.021977   -546.021977   1086.285624
-     2   0 0 2    -30.906131  -1053.832328  -1053.832328   2076.758525
+     2   1 0 1     -1.920129   -182.007669   -182.007669    362.095208
+     2   0 2 0     -8.706293   -296.437996   -296.437996    584.169699
+     2   0 1 1     -5.758271   -546.021948   -546.021948   1086.285624
+     2   0 0 2    -30.905919  -1053.832222  -1053.832222   2076.758525
 
 
           -----------------------------------------
@@ -1621,23 +1628,25 @@ ch3f_trans_cam_nmr
           -----------------------------------------
 
   int_init: cando_txs set to always be  F
+  fock_xcd3d: ctype                     2
+  fock_xc: ctype                     4
                                 NWChem CPHF Module
                                 ------------------
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -1689,7 +1698,8 @@ ch3f_trans_cam_nmr
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    5.9216368739672875E-006
+  fock_xc: ctype                     1
+ SCF residual:    5.9212246040467385E-006
 
 
 Iterative solution of linear equations
@@ -1698,17 +1708,23 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time     18.1
+        Start time     25.0
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    1.69D+00      18.9
-     2      6    1.31D-01      19.7
-     3      9    1.12D-02      20.4
-     4     12    9.97D-04      21.2
-     5     15    1.42D-04      22.0
-     6     18    1.76D-05      22.8
+  fock_xcd3d: ctype                     2
+     1      3    1.69D+00      26.4
+  fock_xcd3d: ctype                     2
+     2      6    1.31D-01      27.8
+  fock_xcd3d: ctype                     2
+     3      9    1.12D-02      29.2
+  fock_xcd3d: ctype                     2
+     4     12    9.97D-04      30.7
+  fock_xcd3d: ctype                     2
+     5     15    1.42D-04      32.1
+  fock_xcd3d: ctype                     2
+     6     18    1.76D-05      33.5
 
  Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf
 
@@ -1716,26 +1732,26 @@ Iterative solution of linear equations
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
-    243.2554     -0.0000     -0.0051
-     -0.0000    243.2658     -0.0000
-     -0.0051     -0.0000    258.6249
+    243.2555      0.0000     -0.0051
+      0.0000    243.2658      0.0000
+     -0.0051      0.0000    258.6248
 
         Paramagnetic
-   -158.0245     -0.0004     -0.0704
-     -0.0004   -158.0323      0.0004
+   -158.0242     -0.0004     -0.0704
+     -0.0004   -158.0319      0.0004
      -0.0704      0.0004    -65.1033
 
         Total Shielding Tensor
-     85.2309     -0.0004     -0.0755
-     -0.0004     85.2335      0.0004
-     -0.0755      0.0004    193.5217
+     85.2313     -0.0004     -0.0755
+     -0.0004     85.2339      0.0004
+     -0.0755      0.0004    193.5215
 
-           isotropic =     121.3287
-          anisotropy =     108.2895
+           isotropic =     121.3289
+          anisotropy =     108.2891
 
           Principal Components and Axis System
                  1           2           3
-              193.5217     85.2336     85.2308
+              193.5216     85.2339     85.2311
 
       1        -0.0007     -0.1443      0.9895
       2         0.0000      0.9895      0.1443
@@ -1745,26 +1761,26 @@ Iterative solution of linear equations
 
       Atom:    2  F 
         Diamagnetic
-    466.6281     -0.0000      0.0059
-     -0.0000    466.6269     -0.0000
-      0.0059     -0.0000    493.8305
+    466.6279      0.0000      0.0059
+      0.0000    466.6267      0.0000
+      0.0059      0.0000    493.8306
 
         Paramagnetic
-     39.7295      0.0018     -0.0857
-      0.0018     39.6576      0.0010
-     -0.0857      0.0010    -69.8700
+     39.7289      0.0018     -0.0857
+      0.0018     39.6570      0.0010
+     -0.0857      0.0010    -69.8706
 
         Total Shielding Tensor
-    506.3576      0.0018     -0.0798
-      0.0018    506.2845      0.0010
-     -0.0798      0.0010    423.9606
+    506.3567      0.0018     -0.0798
+      0.0018    506.2837      0.0010
+     -0.0798      0.0010    423.9599
 
-           isotropic =     478.8676
-          anisotropy =      41.2352
+           isotropic =     478.8668
+          anisotropy =      41.2351
 
           Principal Components and Axis System
                  1           2           3
-              506.3577    506.2845    423.9605
+              506.3569    506.2836    423.9599
 
       1         0.9997     -0.0248      0.0010
       2         0.0248      0.9997     -0.0000
@@ -1775,25 +1791,25 @@ Iterative solution of linear equations
       Atom:    3  H 
         Diamagnetic
      35.3866      0.0000     -6.0954
-      0.0000     22.8063     -0.0000
-     -6.0954     -0.0000     28.6010
+      0.0000     22.8063      0.0000
+     -6.0954      0.0000     28.6010
 
         Paramagnetic
-     -7.1975     -0.0000      3.2654
+     -7.1974     -0.0000      3.2654
      -0.0000      2.2694      0.0000
       3.2654      0.0000      2.8079
 
         Total Shielding Tensor
      28.1891     -0.0000     -2.8300
-     -0.0000     25.0756      0.0000
+     -0.0000     25.0757      0.0000
      -2.8300      0.0000     31.4088
 
            isotropic =      28.2245
-          anisotropy =       7.2455
+          anisotropy =       7.2454
 
           Principal Components and Axis System
                  1           2           3
-               33.0548     26.5431     25.0756
+               33.0548     26.5431     25.0757
 
       1        -0.5028      0.8644      0.0000
       2         0.0000     -0.0000      1.0000
@@ -1817,12 +1833,12 @@ Iterative solution of linear equations
      -1.3455     27.4143     -2.4487
       1.4139     -2.4487     31.4119
 
-           isotropic =      28.2280
+           isotropic =      28.2281
           anisotropy =       7.2410
 
           Principal Components and Axis System
                  1           2           3
-               33.0554     26.5470     25.0817
+               33.0554     26.5470     25.0818
 
       1         0.2512     -0.4316      0.8664
       2        -0.4352      0.7491      0.4994
@@ -1837,8 +1853,8 @@ Iterative solution of linear equations
       3.0480      5.2793     28.6100
 
         Paramagnetic
-     -0.0998     -4.1041     -1.6340
-     -4.1041     -4.8352     -2.8306
+     -0.0998     -4.1040     -1.6340
+     -4.1040     -4.8351     -2.8306
      -1.6340     -2.8306      2.8019
 
         Total Shielding Tensor
@@ -1851,7 +1867,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0554     26.5470     25.0817
+               33.0554     26.5470     25.0818
 
       1         0.2512      0.4316      0.8664
       2         0.4352      0.7491     -0.4994
@@ -1860,7 +1876,7 @@ Iterative solution of linear equations
 
 
 
- Task  times  cpu:       12.1s     wall:       12.1s
+ Task  times  cpu:       17.7s     wall:       17.7s
 
 
                                 NWChem Input Module
@@ -1873,24 +1889,18 @@ Iterative solution of linear equations
 
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 93, address 0x123fb67b8:
-	type of elements:		double precision
-	number of elements:		33554432
-	address of client space:	0x123fb6840
-	index for client space:		39201965
-	total number of bytes:		268435600
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        27	        59
-	current total bytes		 268435600	         0
-	maximum total bytes		 270805976	  22511656
-	maximum total K-bytes		    270806	     22512
-	maximum total M-bytes		       271	        23
+	current number of blocks	         0	         0
+	maximum number of blocks	        26	        53
+	current total bytes		         0	         0
+	maximum total bytes		   3451816	  22511640
+	maximum total K-bytes		      3452	     22512
+	maximum total M-bytes		         4	        23
 
 
                                      CITATION
@@ -1946,7 +1956,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:       23.0s     wall:       23.0s
- 0 freed nb_state ptr 0x613000005d00 
- 1 freed nb_state ptr 0x613000005d00 
- 2 freed nb_state ptr 0x613000005d00 
+ Total times  cpu:       33.8s     wall:       33.8s
diff --git a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out
index c3c78421dc..96f61f34eb 100644
--- a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out
+++ b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out
@@ -1,5 +1,5 @@
- argument  1 = /home/edo/nwchem/nwchem.oct/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw
- 
+ argument  1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -42,26 +42,26 @@ task dft property
 
                                          
                                          
- 
- 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
- 
- 
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
+
                               Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -78,20 +78,20 @@ task dft property
            ---------------
 
     hostname        = durian
-    program         = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
-    date            = Fri Oct 14 11:55:46 2022
+    program         = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
+    date            = Wed Aug  9 16:08:06 2023
 
-    compiled        = Fri_Oct_14_09:23:25_2022
-    source          = /home/edo/nwchem/nwchem.oct
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-2075-g1766b18b9d
-    ga revision     = 5.8.1
+    compiled        = Wed_Aug_09_15:56:44_2023
+    source          = /data/edo/nwchem/nwchemgit/
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
+    ga revision     = 5.8.0
     use scalapack   = T
-    input           = /home/edo/nwchem/nwchem.oct/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw
+    input           = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw
     prefix          = ch3f_trans_cosmo_dat.
     data base       = ./ch3f_trans_cosmo_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        3
     time left       =     -1s
 
 
@@ -99,27 +99,27 @@ task dft property
            Memory information
            ------------------
 
-    heap     =  283637706 doubles =   2164.0 Mbytes
-    stack    =  283637709 doubles =   2164.0 Mbytes
-    global   =  162078691 doubles =   1236.6 Mbytes (distinct from heap & stack)
-    total    =  729354106 doubles =   5564.5 Mbytes
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                  ch3f_trans_cosmo
                                  ----------------
 
@@ -128,14 +128,14 @@ task dft property
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
- 
- 
+
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 c                    6.0000     1.00000000     3.00000000     5.00000000
@@ -143,14 +143,14 @@ task dft property
     3 h                    1.0000     2.02800000     3.00000000     4.65000000
     4 h                    1.0000     0.48600000     3.89000000     4.65000000
     5 h                    1.0000     0.48600000     2.11000000     4.65000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       c                 12.000000
       f                 18.998400
       h                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)      37.4174025949
 
@@ -159,8 +159,8 @@ task dft property
         X                 Y               Z
  ---------------- ---------------- ----------------
     34.0150677944   102.0452033833   191.6125460640
- 
- 
+
+
             XYZ format geometry
             -------------------
      5
@@ -170,7 +170,7 @@ task dft property
  h                     2.02800000     3.00000000     4.65000000
  h                     0.48600000     3.89000000     4.65000000
  h                     0.48600000     2.11000000     4.65000000
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -214,18 +214,20 @@ task dft property
 
                               NWChem Property Module
                               ----------------------
- 
- 
+
+
                                  ch3f_trans_cosmo
- 
- 
+
+  itol2e modified to match energy
+  convergence criterion.
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                                  ch3f_trans_cosmo
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   c (Carbon)
@@ -238,23 +240,23 @@ task dft property
   1 S  4.44553000E+01  0.260801
   1 S  1.30290000E+01  0.616462
   1 S  1.82773000E+00  0.221006
- 
+
   2 S  2.09642000E+01  0.114660
   2 S  4.80331000E+00  0.919999
   2 S  1.45933000E+00 -0.003031
- 
+
   3 P  2.09642000E+01  0.040249
   3 P  4.80331000E+00  0.237594
   3 P  1.45933000E+00  0.815854
- 
+
   4 S  4.83456000E-01  1.000000
- 
+
   5 P  4.83456000E-01  1.000000
- 
+
   6 S  1.45585000E-01  1.000000
- 
+
   7 P  1.45585000E-01  1.000000
- 
+
   f (Fluorine)
   ------------
             Exponent  Coefficients 
@@ -265,23 +267,23 @@ task dft property
   1 S  1.15139000E+02  0.233325
   1 S  3.36026000E+01  0.589086
   1 S  4.91901000E+00  0.299505
- 
+
   2 S  5.54441000E+01  0.114536
   2 S  1.26323000E+01  0.920512
   2 S  3.71756000E+00 -0.003378
- 
+
   3 P  5.54441000E+01  0.035461
   3 P  1.26323000E+01  0.237451
   3 P  3.71756000E+00  0.820458
- 
+
   4 S  1.16545000E+00  1.000000
- 
+
   5 P  1.16545000E+00  1.000000
- 
+
   6 S  3.21892000E-01  1.000000
- 
+
   7 P  3.21892000E-01  1.000000
- 
+
   h (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -289,11 +291,11 @@ task dft property
   1 S  3.38650000E+01  0.025494
   1 S  5.09479000E+00  0.190373
   1 S  1.15879000E+00  0.852161
- 
+
   2 S  3.25840000E-01  1.000000
- 
+
   3 S  1.02741000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -316,19 +318,19 @@ task dft property
  h                           6-311G                  3        3   3s
 
 
- 
+ in cosmo_initialize ...
+
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -369,10 +371,10 @@ task dft property
  ...... end of -cosmo- initialization ......
 
 
-  max2e                        81
-  mem2                    114403
   Caching 1-el integrals 
- 
+  itol2e modified to match energy
+  convergence criterion.
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -391,7 +393,7 @@ task dft property
           Convergence on energy requested:  1.00D-07
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                          B3LYP Method XC Potential
@@ -400,7 +402,7 @@ task dft property
                     Becke 1988 Exchange Functional  0.720 non-local
               Lee-Yang-Parr Correlation Functional  0.810          
                   VWN I RPA Correlation Functional  0.190 local    
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  fine      
@@ -414,7 +416,7 @@ task dft property
           Grid pruning is: on 
           Number of quadrature shells:   320
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -429,7 +431,7 @@ task dft property
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-11
@@ -438,12 +440,12 @@ task dft property
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-08
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -138.57325452
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -452,189 +454,184 @@ task dft property
  2-e energy   =      88.305556
  HOMO         =      -0.441631
  LUMO         =       0.112239
- 
-  WARNING: movecs_in_org=atomic not equal to movecs_in=
- ./ch3f_trans_cosmo_dat.movecs
-   Time after variat. SCF:      2.5
-   Time prior to 1st pass:      2.5
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_trans_cosmo_dat.movecs
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
 
  Grid_pts file          = ./ch3f_trans_cosmo_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     69        Max. recs in file   = *********
+ Max. records in memory =     24        Max. recs in file   =    515876
 
- Grid integrated density:      17.999997565746
- Requested integration accuracy:   0.10E-06
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      169.38           169376202
-          Stack Space remaining (MW):      283.64           283637348
+           Heap Space remaining (MW):       25.92            25917084
+          Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.7045924189 -1.77D+02  1.78D-02  5.05D-01     3.1
- Grid integrated density:      17.999997640455
- Requested integration accuracy:   0.10E-06
- d= 0,ls=0.0,diis     2   -139.6932236397  1.14D-02  1.02D-02  6.68D-01     3.5
- d= 0,ls=0.0,diis     3   -139.7494357254 -5.62D-02  1.59D-03  3.42D-02     4.0
- d= 0,ls=0.0,diis     4   -139.7513769995 -1.94D-03  6.05D-04  1.59D-03     4.5
- d= 0,ls=0.0,diis     5   -139.7515473795 -1.70D-04  1.23D-04  7.02D-05     5.0
+ d= 0,ls=0.0,diis     1   -139.7045928135 -1.77D+02  1.78D-02  5.05D-01     0.6
+ d= 0,ls=0.0,diis     2   -139.6932240703  1.14D-02  1.02D-02  6.68D-01     0.7
+ d= 0,ls=0.0,diis     3   -139.7494357153 -5.62D-02  1.59D-03  3.42D-02     0.9
+ d= 0,ls=0.0,diis     4   -139.7513770011 -1.94D-03  6.05D-04  1.59D-03     1.1
+ d= 0,ls=0.0,diis     5   -139.7515473795 -1.70D-04  1.23D-04  7.02D-05     1.3
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.7515542172 -6.84D-06  5.14D-06  8.51D-08     5.5
- d= 0,ls=0.0,diis     7   -139.7515542265 -9.24D-09  3.96D-07  1.74D-10     5.9
+ d= 0,ls=0.0,diis     6   -139.7515542172 -6.84D-06  5.14D-06  8.51D-08     1.5
+ d= 0,ls=0.0,diis     7   -139.7515542264 -9.24D-09  3.96D-07  1.74D-10     1.7
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      169.38           169375842
-          Stack Space remaining (MW):      283.64           283637348
+           Heap Space remaining (MW):       25.92            25916724
+          Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.7565959294 -5.04D-03  2.68D-03  2.05D-03     6.5
- d= 0,ls=0.0,diis     2   -139.7571550090 -5.59D-04  5.03D-04  1.62D-03     6.9
- d= 0,ls=0.0,diis     3   -139.7572609623 -1.06D-04  1.57D-04  2.38D-04     7.5
- d= 0,ls=0.0,diis     4   -139.7572753087 -1.43D-05  4.60D-05  4.98D-06     8.0
- d= 0,ls=0.0,diis     5   -139.7572757253 -4.17D-07  1.58D-05  1.67D-06     8.5
- d= 0,ls=0.0,diis     6   -139.7572759216 -1.96D-07  6.93D-07  1.24D-09     9.0
- d= 0,ls=0.0,diis     7   -139.7572759218 -1.66D-10  4.96D-08  5.04D-12     9.5
+ d= 0,ls=0.0,diis     1   -139.7565955953 -5.04D-03  2.68D-03  2.05D-03     1.9
+ d= 0,ls=0.0,diis     2   -139.7571545929 -5.59D-04  5.03D-04  1.62D-03     2.1
+ d= 0,ls=0.0,diis     3   -139.7572605342 -1.06D-04  1.56D-04  2.38D-04     2.3
+ d= 0,ls=0.0,diis     4   -139.7572748786 -1.43D-05  4.60D-05  4.97D-06     2.5
+ d= 0,ls=0.0,diis     5   -139.7572752951 -4.17D-07  1.58D-05  1.67D-06     2.7
+ d= 0,ls=0.0,diis     6   -139.7572754914 -1.96D-07  6.93D-07  1.24D-09     2.9
+ d= 0,ls=0.0,diis     7   -139.7572754916 -1.67D-10  4.96D-08  5.04D-12     3.1
 
 
-         Total DFT energy =     -139.757275921805
-      One electron energy =     -266.795165564372
-           Coulomb energy =      106.566272292248
-    Exchange-Corr. energy =      -17.043383454459
+         Total DFT energy =     -139.757275491582
+      One electron energy =     -266.795150021599
+           Coulomb energy =      106.566264315186
+    Exchange-Corr. energy =      -17.043382970183
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.097598209872
+             COSMO energy =        0.097590590107
 
- Numeric. integr. density =       18.000000076708
+ Numeric. integr. density =       18.000000076626
 
-     Total iterative time =      7.0s
+     Total iterative time =      3.0s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.751554226478
-                 sol phase energy =      -139.757275921805
- (electrostatic) solvation energy =         0.005721695328 (    3.59 kcal/mol)
- 
+                 gas phase energy =      -139.751554226427
+                 sol phase energy =      -139.757275491582
+ (electrostatic) solvation energy =         0.005721265156 (    3.59 kcal/mol)
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
+
  Vector    1  Occ=2.000000D+00  E=-2.464865D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.547666  2 F  s                 15      0.471991  2 F  s          
- 
+
  Vector    2  Occ=2.000000D+00  E=-1.023419D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.562836  1 C  s                  2      0.464022  1 C  s          
- 
- Vector    3  Occ=2.000000D+00  E=-1.197581D+00
+
+ Vector    3  Occ=2.000000D+00  E=-1.197580D+00
               MO Center=  1.0D+00,  3.0D+00,  6.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.575399  2 F  s                 23      0.461267  2 F  s          
-    15     -0.194599  2 F  s                  6      0.139422  1 C  s          
+    15     -0.194598  2 F  s                  6      0.139423  1 C  s          
     14     -0.120328  2 F  s                 22     -0.079938  2 F  pz         
      9      0.065770  1 C  pz                 2     -0.052891  1 C  s          
-    26     -0.050586  2 F  pz                 5      0.046534  1 C  pz         
- 
- Vector    4  Occ=2.000000D+00  E=-7.014048D-01
+    26     -0.050587  2 F  pz                 5      0.046534  1 C  pz         
+
+ Vector    4  Occ=2.000000D+00  E=-7.014053D-01
               MO Center=  1.0D+00,  3.0D+00,  5.1D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.466556  1 C  s                 10      0.310669  1 C  s          
-    23     -0.221185  2 F  s                 19     -0.191486  2 F  s          
-     2     -0.166925  1 C  s                 22     -0.129167  2 F  pz         
-     1     -0.104746  1 C  s                 18     -0.091249  2 F  pz         
+    23     -0.221184  2 F  s                 19     -0.191487  2 F  s          
+     2     -0.166925  1 C  s                 22     -0.129166  2 F  pz         
+     1     -0.104746  1 C  s                 18     -0.091248  2 F  pz         
     30      0.090863  4 H  s                 33      0.090863  5 H  s          
- 
- Vector    5  Occ=2.000000D+00  E=-4.860609D-01
+
+ Vector    5  Occ=2.000000D+00  E=-4.860605D-01
               MO Center=  9.9D-01,  3.0D+00,  5.9D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.355216  2 F  pz                26      0.327974  2 F  pz         
+    22      0.355216  2 F  pz                26      0.327973  2 F  pz         
     18      0.248958  2 F  pz                 9     -0.244002  1 C  pz         
-     5     -0.155821  1 C  pz                10      0.130300  1 C  s          
-    23      0.116947  2 F  s                 19      0.110442  2 F  s          
-    13     -0.060782  1 C  pz                30      0.058466  4 H  s          
- 
- Vector    6  Occ=2.000000D+00  E=-4.851368D-01
+     5     -0.155821  1 C  pz                10      0.130297  1 C  s          
+    23      0.116949  2 F  s                 19      0.110444  2 F  s          
+    13     -0.060783  1 C  pz                30      0.058467  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-4.851369D-01
               MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.274220  2 F  px                 7      0.265890  1 C  px         
-    24      0.246246  2 F  px                16      0.193093  2 F  px         
+    20      0.274217  2 F  px                 7      0.265891  1 C  px         
+    24      0.246243  2 F  px                16      0.193092  2 F  px         
     11      0.172357  1 C  px                 3      0.168290  1 C  px         
-    28      0.131098  3 H  s                 27      0.124646  3 H  s          
-    31     -0.062322  4 H  s                 34     -0.062323  5 H  s          
- 
- Vector    7  Occ=2.000000D+00  E=-4.851174D-01
+    28      0.131100  3 H  s                 27      0.124648  3 H  s          
+    31     -0.062322  4 H  s                 34     -0.062322  5 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-4.851175D-01
               MO Center=  8.9D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.274470  2 F  py                 8      0.266089  1 C  py         
-    25      0.246521  2 F  py                17      0.193277  2 F  py         
-    12      0.172362  1 C  py                 4      0.168426  1 C  py         
-    31      0.111798  4 H  s                 34     -0.111798  5 H  s          
-    30      0.106100  4 H  s                 33     -0.106100  5 H  s          
- 
+    21      0.274468  2 F  py                 8      0.266090  1 C  py         
+    25      0.246519  2 F  py                17      0.193276  2 F  py         
+    12      0.172362  1 C  py                 4      0.168427  1 C  py         
+    31      0.111799  4 H  s                 34     -0.111799  5 H  s          
+    30      0.106101  4 H  s                 33     -0.106100  5 H  s          
+
  Vector    8  Occ=2.000000D+00  E=-3.450884D-01
               MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.379492  2 F  px                20      0.355241  2 F  px         
-    16      0.256951  2 F  px                28     -0.223986  3 H  s          
-     7     -0.205356  1 C  px                 3     -0.135559  1 C  px         
-    27     -0.129996  3 H  s                 31      0.111939  4 H  s          
-    34      0.111938  5 H  s                 29     -0.095867  3 H  s          
- 
- Vector    9  Occ=2.000000D+00  E=-3.450756D-01
+    24      0.379493  2 F  px                20      0.355243  2 F  px         
+    16      0.256952  2 F  px                28     -0.223986  3 H  s          
+     7     -0.205354  1 C  px                 3     -0.135557  1 C  px         
+    27     -0.129995  3 H  s                 31      0.111939  4 H  s          
+    34      0.111938  5 H  s                 29     -0.095868  3 H  s          
+
+ Vector    9  Occ=2.000000D+00  E=-3.450755D-01
               MO Center=  8.7D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.379413  2 F  py                21      0.355209  2 F  py         
-    17      0.256921  2 F  py                 8     -0.205415  1 C  py         
+    25      0.379414  2 F  py                21      0.355211  2 F  py         
+    17      0.256922  2 F  py                 8     -0.205413  1 C  py         
     31     -0.194058  4 H  s                 34      0.194059  5 H  s          
-     4     -0.135603  1 C  py                30     -0.112591  4 H  s          
-    33      0.112591  5 H  s                 32     -0.083035  4 H  s          
- 
- Vector   10  Occ=0.000000D+00  E= 6.108267D-02
+     4     -0.135602  1 C  py                30     -0.112590  4 H  s          
+    33      0.112590  5 H  s                 32     -0.083036  4 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 6.108169D-02
               MO Center=  1.0D+00,  3.0D+00,  4.6D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.817714  1 C  s                 29     -0.912574  3 H  s          
-    32     -0.912502  4 H  s                 35     -0.912502  5 H  s          
-    13     -0.504392  1 C  pz                 6      0.183342  1 C  s          
-    23      0.142030  2 F  s                  9     -0.112033  1 C  pz         
-     5     -0.088694  1 C  pz                 2     -0.083357  1 C  s          
- 
- Vector   11  Occ=0.000000D+00  E= 1.007993D-01
+    10      1.817724  1 C  s                 29     -0.912576  3 H  s          
+    32     -0.912504  4 H  s                 35     -0.912504  5 H  s          
+    13     -0.504381  1 C  pz                 6      0.183343  1 C  s          
+    23      0.142022  2 F  s                  9     -0.112031  1 C  pz         
+     5     -0.088693  1 C  pz                 2     -0.083358  1 C  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.007988D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.058374  1 C  pz                23     -0.826502  2 F  s          
-    10      0.816795  1 C  s                 26      0.498687  2 F  pz         
-     9      0.274827  1 C  pz                22      0.211809  2 F  pz         
-     6      0.194611  1 C  s                 32     -0.171309  4 H  s          
-    35     -0.171309  5 H  s                 19     -0.169911  2 F  s          
- 
- Vector   12  Occ=0.000000D+00  E= 1.198896D-01
+    13      1.058380  1 C  pz                23     -0.826503  2 F  s          
+    10      0.816775  1 C  s                 26      0.498686  2 F  pz         
+     9      0.274826  1 C  pz                22      0.211810  2 F  pz         
+     6      0.194610  1 C  s                 32     -0.171301  4 H  s          
+    35     -0.171301  5 H  s                 19     -0.169911  2 F  s          
+
+ Vector   12  Occ=0.000000D+00  E= 1.198885D-01
               MO Center=  1.7D+00,  3.0D+00,  4.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.984227  3 H  s                 11     -1.078202  1 C  px         
-    32     -0.991189  4 H  s                 35     -0.991188  5 H  s          
+    29      1.984227  3 H  s                 11     -1.078203  1 C  px         
+    32     -0.991188  4 H  s                 35     -0.991189  5 H  s          
      7     -0.254555  1 C  px                 3     -0.176502  1 C  px         
-    24      0.104519  2 F  px                28      0.060313  3 H  s          
+    24      0.104520  2 F  px                28      0.060313  3 H  s          
     27      0.032287  3 H  s                 31     -0.030694  4 H  s          
- 
- Vector   13  Occ=0.000000D+00  E= 1.199030D-01
+
+ Vector   13  Occ=0.000000D+00  E= 1.199019D-01
               MO Center=  2.7D-01,  3.0D+00,  4.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -643,118 +640,118 @@ task dft property
      4     -0.176490  1 C  py                25      0.104835  2 F  py         
     31      0.053453  4 H  s                 34     -0.053453  5 H  s          
     30      0.027960  4 H  s                 33     -0.027960  5 H  s          
- 
- Vector   14  Occ=0.000000D+00  E= 3.127031D-01
+
+ Vector   14  Occ=0.000000D+00  E= 3.127024D-01
               MO Center=  1.2D+00,  3.0D+00,  5.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.586482  1 C  py                31     -1.134222  4 H  s          
-    34      1.134222  5 H  s                 25     -0.269674  2 F  py         
-    32      0.178241  4 H  s                 35     -0.178241  5 H  s          
+    12      1.586481  1 C  py                31     -1.134222  4 H  s          
+    34      1.134222  5 H  s                 25     -0.269675  2 F  py         
+    32      0.178242  4 H  s                 35     -0.178242  5 H  s          
     21     -0.103190  2 F  py                17     -0.083435  2 F  py         
     30     -0.076607  4 H  s                 33      0.076607  5 H  s          
- 
- Vector   15  Occ=0.000000D+00  E= 3.128081D-01
+
+ Vector   15  Occ=0.000000D+00  E= 3.128075D-01
               MO Center=  7.8D-01,  3.0D+00,  5.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.587171  1 C  px                28     -1.310295  3 H  s          
-    31      0.654677  4 H  s                 34      0.654678  5 H  s          
-    24     -0.269727  2 F  px                29      0.205037  3 H  s          
-    20     -0.103218  2 F  px                32     -0.101840  4 H  s          
-    35     -0.101840  5 H  s                 27     -0.088588  3 H  s          
- 
- Vector   16  Occ=0.000000D+00  E= 4.317586D-01
+    11      1.587170  1 C  px                28     -1.310295  3 H  s          
+    31      0.654678  4 H  s                 34      0.654677  5 H  s          
+    24     -0.269728  2 F  px                29      0.205038  3 H  s          
+    20     -0.103218  2 F  px                32     -0.101841  4 H  s          
+    35     -0.101841  5 H  s                 27     -0.088588  3 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 4.317580D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.222318  1 C  pz                 9     -0.792217  1 C  pz         
-     6     -0.517597  1 C  s                 28      0.408550  3 H  s          
-    31      0.407654  4 H  s                 34      0.407654  5 H  s          
-    10     -0.372485  1 C  s                 23     -0.310907  2 F  s          
-     5     -0.270173  1 C  pz                22     -0.235416  2 F  pz         
- 
- Vector   17  Occ=0.000000D+00  E= 4.830781D-01
+    13      1.222316  1 C  pz                 9     -0.792215  1 C  pz         
+     6     -0.517597  1 C  s                 28      0.408558  3 H  s          
+    31      0.407663  4 H  s                 34      0.407663  5 H  s          
+    10     -0.372506  1 C  s                 23     -0.310903  2 F  s          
+     5     -0.270172  1 C  pz                22     -0.235416  2 F  pz         
+
+ Vector   17  Occ=0.000000D+00  E= 4.830773D-01
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.804733  1 C  s                 28     -1.165242  3 H  s          
-    31     -1.166530  4 H  s                 34     -1.166530  5 H  s          
-     9     -0.468930  1 C  pz                23     -0.439381  2 F  s          
-    29      0.257989  3 H  s                 32      0.256872  4 H  s          
-    35      0.256872  5 H  s                  6      0.205997  1 C  s          
- 
- Vector   18  Occ=0.000000D+00  E= 5.647602D-01
+    10      1.804727  1 C  s                 28     -1.165239  3 H  s          
+    31     -1.166527  4 H  s                 34     -1.166527  5 H  s          
+     9     -0.468935  1 C  pz                23     -0.439385  2 F  s          
+    29      0.257990  3 H  s                 32      0.256873  4 H  s          
+    35      0.256873  5 H  s                  6      0.205995  1 C  s          
+
+ Vector   18  Occ=0.000000D+00  E= 5.647594D-01
               MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.935848  3 H  s                 11      1.919329  1 C  px         
-     7     -1.044995  1 C  px                32      0.968113  4 H  s          
-    35      0.968115  5 H  s                 28      0.529528  3 H  s          
-     3     -0.273424  1 C  px                31     -0.265515  4 H  s          
+    29     -1.935847  3 H  s                 11      1.919330  1 C  px         
+     7     -1.044995  1 C  px                32      0.968114  4 H  s          
+    35      0.968114  5 H  s                 28      0.529527  3 H  s          
+     3     -0.273424  1 C  px                31     -0.265514  4 H  s          
     34     -0.265515  5 H  s                 24     -0.131201  2 F  px         
- 
- Vector   19  Occ=0.000000D+00  E= 5.647784D-01
+
+ Vector   19  Occ=0.000000D+00  E= 5.647776D-01
               MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.918661  1 C  py                32     -1.676685  4 H  s          
+    12      1.918662  1 C  py                32     -1.676684  4 H  s          
     35      1.676684  5 H  s                  8     -1.045075  1 C  py         
-    31      0.459458  4 H  s                 34     -0.459458  5 H  s          
+    31      0.459458  4 H  s                 34     -0.459457  5 H  s          
      4     -0.273443  1 C  py                25     -0.131145  2 F  py         
     30      0.077369  4 H  s                 33     -0.077369  5 H  s          
- 
- Vector   20  Occ=0.000000D+00  E= 7.234194D-01
+
+ Vector   20  Occ=0.000000D+00  E= 7.234186D-01
               MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.057188  1 C  s                  6     -2.051134  1 C  s          
+    10      5.057190  1 C  s                  6     -2.051135  1 C  s          
     29     -0.940578  3 H  s                 32     -0.941319  4 H  s          
-    35     -0.941319  5 H  s                 13     -0.580238  1 C  pz         
-    23     -0.492107  2 F  s                 26      0.459285  2 F  pz         
+    35     -0.941319  5 H  s                 13     -0.580236  1 C  pz         
+    23     -0.492109  2 F  s                 26      0.459284  2 F  pz         
     28     -0.445981  3 H  s                 31     -0.445983  4 H  s          
- 
- Vector   21  Occ=0.000000D+00  E= 1.005740D+00
+
+ Vector   21  Occ=0.000000D+00  E= 1.005742D+00
               MO Center=  1.0D+00,  3.0D+00,  6.8D+00, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.344428  2 F  pz                22     -0.724304  2 F  pz         
-     6      0.604167  1 C  s                 19     -0.422736  2 F  s          
-     9      0.399807  1 C  pz                10     -0.315864  1 C  s          
-    23      0.282185  2 F  s                 18     -0.216806  2 F  pz         
+    26      1.344429  2 F  pz                22     -0.724304  2 F  pz         
+     6      0.604165  1 C  s                 19     -0.422736  2 F  s          
+     9      0.399807  1 C  pz                10     -0.315855  1 C  s          
+    23      0.282184  2 F  s                 18     -0.216806  2 F  pz         
     13     -0.092689  1 C  pz                15      0.075882  2 F  s          
- 
- Vector   22  Occ=0.000000D+00  E= 1.041230D+00
+
+ Vector   22  Occ=0.000000D+00  E= 1.041231D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.338571  2 F  py                21     -0.784729  2 F  py         
-    12     -0.757749  1 C  py                31      0.296937  4 H  s          
+    25      1.338571  2 F  py                21     -0.784728  2 F  py         
+    12     -0.757748  1 C  py                31      0.296936  4 H  s          
     34     -0.296936  5 H  s                 17     -0.260529  2 F  py         
-    32      0.120483  4 H  s                 35     -0.120482  5 H  s          
+    32      0.120482  4 H  s                 35     -0.120482  5 H  s          
      8     -0.060714  1 C  py         
- 
- Vector   23  Occ=0.000000D+00  E= 1.041251D+00
+
+ Vector   23  Occ=0.000000D+00  E= 1.041252D+00
               MO Center=  9.6D-01,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      1.338634  2 F  px                20     -0.784730  2 F  px         
-    11     -0.758131  1 C  px                28      0.342820  3 H  s          
-    16     -0.260525  2 F  px                31     -0.171639  4 H  s          
-    34     -0.171640  5 H  s                 29      0.139248  3 H  s          
-    32     -0.069750  4 H  s                 35     -0.069751  5 H  s          
- 
+    11     -0.758129  1 C  px                28      0.342820  3 H  s          
+    16     -0.260525  2 F  px                31     -0.171640  4 H  s          
+    34     -0.171639  5 H  s                 29      0.139247  3 H  s          
+    32     -0.069751  4 H  s                 35     -0.069751  5 H  s          
+
  Vector   24  Occ=0.000000D+00  E= 1.693453D+00
               MO Center=  1.0D+00,  3.0D+00,  6.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -3.003305  2 F  s                 10      2.737450  1 C  s          
+    23     -3.003304  2 F  s                 10      2.737448  1 C  s          
     19      1.780070  2 F  s                 26      1.352657  2 F  pz         
      9      0.658053  1 C  pz                13      0.484211  1 C  pz         
-    28     -0.464379  3 H  s                 31     -0.464733  4 H  s          
-    34     -0.464733  5 H  s                 22     -0.291186  2 F  pz         
- 
- Vector   25  Occ=0.000000D+00  E= 2.188915D+00
+    28     -0.464379  3 H  s                 31     -0.464732  4 H  s          
+    34     -0.464732  5 H  s                 22     -0.291186  2 F  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 2.188914D+00
               MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -762,59 +759,59 @@ task dft property
     34      1.462060  5 H  s                 10     -1.301306  1 C  s          
     27     -0.867154  3 H  s                 30     -0.867984  4 H  s          
     33     -0.867984  5 H  s                 23      0.466855  2 F  s          
-     9      0.386457  1 C  pz                 5     -0.329080  1 C  pz         
- 
- Vector   26  Occ=0.000000D+00  E= 2.205885D+00
+     9      0.386456  1 C  pz                 5     -0.329080  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 2.205884D+00
               MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.772131  3 H  s                 27     -1.158101  3 H  s          
-    29     -0.977069  3 H  s                 31     -0.885127  4 H  s          
-    34     -0.885127  5 H  s                  7     -0.703172  1 C  px         
-    30      0.578404  4 H  s                 33      0.578403  5 H  s          
-     3      0.494624  1 C  px                32      0.488198  4 H  s          
- 
- Vector   27  Occ=0.000000D+00  E= 2.205898D+00
+    29     -0.977069  3 H  s                 31     -0.885134  4 H  s          
+    34     -0.885120  5 H  s                  7     -0.703172  1 C  px         
+    30      0.578408  4 H  s                 33      0.578399  5 H  s          
+     3      0.494623  1 C  px                32      0.488202  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 2.205897D+00
               MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534286  4 H  s                 34     -1.534286  5 H  s          
-    30     -1.002678  4 H  s                 33      1.002678  5 H  s          
-    32     -0.846119  4 H  s                 35      0.846119  5 H  s          
+    31      1.534282  4 H  s                 34     -1.534290  5 H  s          
+    30     -1.002675  4 H  s                 33      1.002681  5 H  s          
+    32     -0.846117  4 H  s                 35      0.846121  5 H  s          
      8     -0.702818  1 C  py                 4      0.494408  1 C  py         
     12      0.115219  1 C  py                25      0.053690  2 F  py         
- 
+
  Vector   28  Occ=0.000000D+00  E= 2.778984D+00
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.664111  1 C  pz                 5     -1.306829  1 C  pz         
     10      1.068058  1 C  s                 13     -0.710250  1 C  pz         
-    28     -0.426607  3 H  s                 31     -0.426690  4 H  s          
-    34     -0.426690  5 H  s                 26      0.295208  2 F  pz         
+    28     -0.426607  3 H  s                 31     -0.426689  4 H  s          
+    34     -0.426689  5 H  s                 26      0.295208  2 F  pz         
     27      0.285327  3 H  s                 30      0.285401  4 H  s          
- 
- Vector   29  Occ=0.000000D+00  E= 2.839981D+00
+
+ Vector   29  Occ=0.000000D+00  E= 2.839980D+00
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.598799  1 C  py                 4     -1.258823  1 C  py         
+     8      1.598800  1 C  py                 4     -1.258823  1 C  py         
     12     -1.100500  1 C  py                30     -0.532155  4 H  s          
     33      0.532155  5 H  s                 31      0.417514  4 H  s          
-    34     -0.417514  5 H  s                 32      0.365187  4 H  s          
-    35     -0.365186  5 H  s                 25      0.046693  2 F  py         
- 
- Vector   30  Occ=0.000000D+00  E= 2.840091D+00
+    34     -0.417514  5 H  s                 32      0.365186  4 H  s          
+    35     -0.365187  5 H  s                 25      0.046693  2 F  py         
+
+ Vector   30  Occ=0.000000D+00  E= 2.840090D+00
               MO Center=  9.9D-01,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.598604  1 C  px                 3     -1.258742  1 C  px         
     11     -1.100585  1 C  px                27     -0.614626  3 H  s          
     28      0.482439  3 H  s                 29      0.421415  3 H  s          
-    30      0.307392  4 H  s                 33      0.307393  5 H  s          
-    31     -0.241257  4 H  s                 34     -0.241258  5 H  s          
- 
- Vector   31  Occ=0.000000D+00  E= 6.083967D+00
+    30      0.307393  4 H  s                 33      0.307392  5 H  s          
+    31     -0.241258  4 H  s                 34     -0.241257  5 H  s          
+
+ Vector   31  Occ=0.000000D+00  E= 6.083968D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -823,7 +820,7 @@ task dft property
     31     -0.078591  4 H  s                 34      0.078592  5 H  s          
      8     -0.071229  1 C  py                32     -0.064276  4 H  s          
     35      0.064276  5 H  s                  4      0.050624  1 C  py         
- 
+
  Vector   32  Occ=0.000000D+00  E= 6.083979D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -833,17 +830,17 @@ task dft property
     28     -0.090718  3 H  s                 29     -0.074205  3 H  s          
      7     -0.071232  1 C  px                 3      0.050625  1 C  px         
     31      0.045466  4 H  s                 34      0.045465  5 H  s          
- 
- Vector   33  Occ=0.000000D+00  E= 6.098766D+00
+
+ Vector   33  Occ=0.000000D+00  E= 6.098767D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.446190  2 F  pz                18     -1.256683  2 F  pz         
-    26     -0.715049  2 F  pz                23      0.341312  2 F  s          
+    26     -0.715050  2 F  pz                23      0.341312  2 F  s          
     10     -0.319372  1 C  s                 13     -0.179034  1 C  pz         
     19     -0.158131  2 F  s                  9      0.085666  1 C  pz         
      5     -0.075731  1 C  pz                29      0.029677  3 H  s          
- 
+
  Vector   34  Occ=0.000000D+00  E= 2.331008D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -853,7 +850,7 @@ task dft property
     29      0.100366  3 H  s                 32      0.100416  4 H  s          
     35      0.100416  5 H  s                 13      0.047399  1 C  pz         
     26      0.028720  2 F  pz         
- 
+
  Vector   35  Occ=0.000000D+00  E= 6.671984D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -863,7 +860,7 @@ task dft property
     10      0.167168  1 C  s                 26      0.072401  2 F  pz         
     13      0.048851  1 C  pz                28     -0.033137  3 H  s          
     31     -0.033151  4 H  s                 34     -0.033151  5 H  s          
- 
+
 
  center of mass
  --------------
@@ -871,52 +868,52 @@ task dft property
 
  moments of inertia (a.u.)
  ------------------
-          70.045742832072           0.000000000000           0.000000000000
-           0.000000000000          70.049255463773           0.000000000000
-           0.000000000000           0.000000000000          11.406609230869
- 
+          70.045742832072          -0.000000000000          -0.000000000000
+          -0.000000000000          70.049255463773          -0.000000000000
+          -0.000000000000          -0.000000000000          11.406609230869
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
- 
+
      1   1 0 0     -0.000057    -17.007562    -17.007562     34.015068
      1   0 1 0      0.000000    -51.022602    -51.022602    102.045203
-     1   0 0 1     -0.989266    -96.300906    -96.300906    191.612546
- 
-     2   2 0 0     -8.698217    -39.319070    -39.319070     69.939923
+     1   0 0 1     -0.989256    -96.300901    -96.300901    191.612546
+
+     2   2 0 0     -8.698223    -39.319073    -39.319073     69.939923
      2   1 1 0     -0.000321    -96.418897    -96.418897    192.837473
-     2   1 0 1     -1.870550   -181.982879   -181.982879    362.095208
-     2   0 2 0     -8.698093   -296.433896   -296.433896    584.169699
-     2   0 1 1     -5.608324   -545.946974   -545.946974   1086.285624
-     2   0 0 2    -30.323883  -1053.541204  -1053.541204   2076.758525
- 
+     2   1 0 1     -1.870531   -181.982869   -181.982869    362.095208
+     2   0 2 0     -8.698099   -296.433899   -296.433899    584.169699
+     2   0 1 1     -5.608266   -545.946945   -545.946945   1086.285624
+     2   0 0 2    -30.323673  -1053.541099  -1053.541099   2076.758525
+
 
           -----------------------------------------
           Chemical Shielding Tensors (GIAO, in ppm)
           -----------------------------------------
 
-  max2e                        81
-  mem2                    114403
+  fock_xc: ctype                     2
+  fock_xc: ctype                     4
                                 NWChem CPHF Module
                                 ------------------
- 
- 
- 
+
+
+ in cosmo_initialize ...
+
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -957,8 +954,6 @@ task dft property
  ...... end of -cosmo- initialization ......
 
 
-  max2e                        81
-  mem2                    114403
   scftype          =     RHF 
   nclosed          =        9
   nopen            =        0
@@ -969,7 +964,8 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    1.9902751438238414E-007
+  fock_xcd3d: ctype                     1
+ SCF residual:    1.9901471702303653E-007
 
 
 Iterative solution of linear equations
@@ -978,72 +974,74 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time     14.1
+        Start time      6.6
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    8.10D-01      15.4
-     2      6    2.63D-02      16.7
-     3      9    6.95D-04      18.0
-     4     12    6.40D-05      19.3
+  fock_xc: ctype                     2
+     1      3    8.10D-01       7.5
+  fock_xc: ctype                     2
+     2      6    2.63D-02       8.3
+  fock_xc: ctype                     2
+     3      9    6.95D-04       9.2
+  fock_xc: ctype                     2
+     4     12    6.40D-05      10.1
 
  Wrote CPHF data to ./ch3f_trans_cosmo_dat.shieldcphf
 
-  max2e                        81
-  mem2                    114403
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
     243.2752     -0.0000     -0.0052
      -0.0000    243.2847      0.0000
-     -0.0052      0.0000    258.4061
+     -0.0052      0.0000    258.4060
 
         Paramagnetic
-   -160.8002     -0.0009     -0.0697
-     -0.0009   -160.8087      0.0007
+   -160.7998     -0.0009     -0.0697
+     -0.0009   -160.8084      0.0007
      -0.0697      0.0007    -68.7734
 
         Total Shielding Tensor
-     82.4751     -0.0009     -0.0749
-     -0.0009     82.4760      0.0007
-     -0.0749      0.0007    189.6328
+     82.4754     -0.0009     -0.0749
+     -0.0009     82.4763      0.0007
+     -0.0749      0.0007    189.6326
 
-           isotropic =     118.1946
-          anisotropy =     107.1573
+           isotropic =     118.1948
+          anisotropy =     107.1569
 
           Principal Components and Axis System
                  1           2           3
-              189.6328     82.4766     82.4745
+              189.6327     82.4769     82.4748
 
-      1        -0.0007     -0.5121      0.8589
-      2         0.0000      0.8589      0.5121
+      1        -0.0007     -0.5120      0.8590
+      2         0.0000      0.8590      0.5120
       3         1.0000     -0.0004      0.0006
 
 
 
       Atom:    2  F 
         Diamagnetic
-    466.2167      0.0000      0.0057
-      0.0000    466.2155      0.0000
+    466.2166      0.0000      0.0057
+      0.0000    466.2154      0.0000
       0.0057      0.0000    493.9763
 
         Paramagnetic
-     29.6058      0.0052     -0.0871
-      0.0052     29.5374      0.0001
-     -0.0871      0.0001    -75.8762
+     29.6051      0.0052     -0.0871
+      0.0052     29.5366      0.0001
+     -0.0871      0.0001    -75.8769
 
         Total Shielding Tensor
-    495.8225      0.0052     -0.0815
-      0.0052    495.7529      0.0001
-     -0.0815      0.0001    418.1001
+    495.8216      0.0052     -0.0815
+      0.0052    495.7520      0.0001
+     -0.0815      0.0001    418.0994
 
-           isotropic =     469.8918
-          anisotropy =      38.8967
+           isotropic =     469.8910
+          anisotropy =      38.8966
 
           Principal Components and Axis System
                  1           2           3
-              495.8230    495.7525    418.1000
+              495.8221    495.7516    418.0993
 
       1         0.9973     -0.0734      0.0010
       2         0.0734      0.9973     -0.0000
@@ -1054,17 +1052,17 @@ Iterative solution of linear equations
       Atom:    3  H 
         Diamagnetic
      35.4669     -0.0000     -6.1013
-     -0.0000     22.8916     -0.0000
-     -6.1013     -0.0000     28.6956
+     -0.0000     22.8916      0.0000
+     -6.1013      0.0000     28.6956
 
         Paramagnetic
-     -7.2682     -0.0000      3.3321
+     -7.2682     -0.0000      3.3320
      -0.0000      2.3619      0.0000
-      3.3321      0.0000      2.8252
+      3.3320      0.0000      2.8252
 
         Total Shielding Tensor
      28.1987     -0.0000     -2.7693
-     -0.0000     25.2535      0.0000
+     -0.0000     25.2536      0.0000
      -2.7693      0.0000     31.5207
 
            isotropic =      28.3243
@@ -1072,7 +1070,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0889     26.6305     25.2535
+               33.0889     26.6305     25.2536
 
       1        -0.4928      0.8702      0.0000
       2         0.0000     -0.0000      1.0000
@@ -1096,7 +1094,7 @@ Iterative solution of linear equations
      -1.2727     27.4656     -2.3961
       1.3835     -2.3961     31.5232
 
-           isotropic =      28.3274
+           isotropic =      28.3275
           anisotropy =       7.1424
 
           Principal Components and Axis System
@@ -1121,8 +1119,8 @@ Iterative solution of linear equations
      -1.6674     -2.8884      2.8192
 
         Total Shielding Tensor
-     25.9934      1.2727      1.3835
-      1.2727     27.4655      2.3961
+     25.9935      1.2727      1.3835
+      1.2727     27.4656      2.3961
       1.3835      2.3961     31.5233
 
            isotropic =      28.3274
@@ -1130,53 +1128,47 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0890     26.6339     25.2593
+               33.0890     26.6340     25.2593
 
       1         0.2462      0.4345      0.8664
-      2         0.4265      0.7541     -0.4994
+      2         0.4266      0.7541     -0.4994
       3         0.8703     -0.4925     -0.0003
 
 
 
 
- Task  times  cpu:       16.1s     wall:       17.3s
- 
- 
+ Task  times  cpu:       10.4s     wall:       10.4s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 67, address 0xdd8c638:
-	type of elements:		double precision
-	number of elements:		113411168
-	address of client space:	0xdd8c6c0
-	index for client space:		8048249
-	total number of bytes:		907289488
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        30	        53
-	current total bytes		 907289488	         0
-	maximum total bytes		 914094680	  22511624
-	maximum total K-bytes		    914095	     22512
-	maximum total M-bytes		       915	        23
- 
- 
+	current number of blocks	         0	         0
+	maximum number of blocks	        29	        53
+	current total bytes		         0	         0
+	maximum total bytes		   2381144	  22511656
+	maximum total K-bytes		      2382	     22512
+	maximum total M-bytes		         3	        23
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
+
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -1202,15 +1194,15 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
- 
+
                                       AUTHORS
                                       -------
   E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
        A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
-        H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
     K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
      M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
-    S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
       V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
         J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
         A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
@@ -1225,4 +1217,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:       16.8s     wall:       19.6s
+ Total times  cpu:       10.4s     wall:       10.4s
diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.nw b/QA/tests/ch5n_nbo/ch5n_nbo.nw
index 2a434e04f5..976585de0f 100644
--- a/QA/tests/ch5n_nbo/ch5n_nbo.nw
+++ b/QA/tests/ch5n_nbo/ch5n_nbo.nw
@@ -19,7 +19,12 @@ geometry
  H            .566733    1.075185    -.889981
  H           -.423217   -1.094815     .824662
  H           -.423217   -1.094815    -.824662
- symmetry c1
+# symmetry c1
+end
+
+scf
+ sym off
+ adapt off
 end
 
 task SCF energy
diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.out b/QA/tests/ch5n_nbo/ch5n_nbo.out
index 8a1e543624..88504f7760 100644
--- a/QA/tests/ch5n_nbo/ch5n_nbo.out
+++ b/QA/tests/ch5n_nbo/ch5n_nbo.out
@@ -1,6 +1,5 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw
-  NWChem w/ OpenMP: maximum threads =    1
-
+ argument  1 = /home/edo/nwchem/nwchem.oct/QA/tests/ch5n_nbo/ch5n_nbo.nw
+ 
 
 
 ============================== echo of input deck ==============================
@@ -25,7 +24,12 @@ geometry
  H            .566733    1.075185    -.889981
  H           -.423217   -1.094815     .824662
  H           -.423217   -1.094815    -.824662
- symmetry c1
+# symmetry c1
+end
+
+scf
+ sym off
+ adapt off
 end
 
 task SCF energy
@@ -46,26 +50,26 @@ task scf property
 
                                          
                                          
-
-
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
-
-
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
-                              Copyright (c) 1994-2020
+ 
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -81,17 +85,17 @@ task scf property
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Thu Jan 20 09:41:42 2022
+    hostname        = durian
+    program         = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
+    date            = Mon Jan 16 10:44:52 2023
 
-    compiled        = Thu_Jan_20_09:41:26_2022
-    source          = /Users/edo/nwchem/nwchem-myfork
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3041-g46a87fae1d
+    compiled        = Tue_Dec_13_14:54:27_2022
+    source          = /home/edo/nwchem/nwchem.oct
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-2075-g1766b18b9d
     ga revision     = 5.8.1
-    use scalapack   = F
-    input           = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw
+    use scalapack   = T
+    input           = /home/edo/nwchem/nwchem.oct/QA/tests/ch5n_nbo/ch5n_nbo.nw
     prefix          = methylamine.
     data base       = ./methylamine.db
     status          = startup
@@ -103,27 +107,27 @@ task scf property
            Memory information
            ------------------
 
-    heap     =    9830396 doubles =     75.0 Mbytes
-    stack    =    9830401 doubles =     75.0 Mbytes
-    global   =   19660800 doubles =    150.0 Mbytes (distinct from heap & stack)
-    total    =   39321597 doubles =    300.0 Mbytes
+    heap     =   15291727 doubles =    116.7 Mbytes
+    stack    =   15291729 doubles =    116.7 Mbytes
+    global   =    8738133 doubles =     66.7 Mbytes (distinct from heap & stack)
+    total    =   39321589 doubles =    300.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
+ 
   0 permanent = .
   0 scratch   = .
-
-
-
-
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
               Methylamine...rhf/3-21g//Pople-Gordon standard geometry
               -------------------------------------------------------
                       Basis "ao basis" -> "" (cartesian)
@@ -135,17 +139,17 @@ task scf property
   1 S  1.72256000E+02  0.061767
   1 S  2.59109000E+01  0.358794
   1 S  5.53335000E+00  0.700713
-
+ 
   2 S  3.66498000E+00 -0.395897
   2 S  7.70545000E-01  1.215840
-
+ 
   3 P  3.66498000E+00  0.236460
   3 P  7.70545000E-01  0.860619
-
+ 
   4 S  1.95857000E-01  1.000000
-
+ 
   5 P  1.95857000E-01  1.000000
-
+ 
   N (Nitrogen)
   ------------
             Exponent  Coefficients 
@@ -153,26 +157,26 @@ task scf property
   1 S  2.42766000E+02  0.059866
   1 S  3.64851000E+01  0.352955
   1 S  7.81449000E+00  0.706513
-
+ 
   2 S  5.42522000E+00 -0.413301
   2 S  1.14915000E+00  1.224420
-
+ 
   3 P  5.42522000E+00  0.237972
   3 P  1.14915000E+00  0.858953
-
+ 
   4 S  2.83205000E-01  1.000000
-
+ 
   5 P  2.83205000E-01  1.000000
-
+ 
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  5.44717800E+00  0.156285
   1 S  8.24547000E-01  0.904691
-
+ 
   2 S  1.83192000E-01  1.000000
-
+ 
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -188,39 +192,39 @@ task scf property
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
- Turning off AUTOSYM since
- SYMMETRY directive was detected!
-
+ CS  symmetry detected
 
           ------
           auto-z
           ------
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-
-
+  no constraints, skipping     0.000000000000000     
+  no constraints, skipping     0.000000000000000     
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.05290211     0.71185194     0.00000000
-    2 N                    7.0000     0.05290211    -0.75814806     0.00000000
-    3 H                    1.0000    -0.97475989     1.07518494     0.00000000
-    4 H                    1.0000     0.56673311     1.07518494     0.88998100
-    5 H                    1.0000     0.56673311     1.07518494    -0.88998100
-    6 H                    1.0000    -0.42321689    -1.09481506     0.82466200
-    7 H                    1.0000    -0.42321689    -1.09481506    -0.82466200
-
+    1 C                    6.0000     0.01267989    -0.71370235     0.00000000
+    2 N                    7.0000     0.09556644     0.75395899     0.00000000
+    3 H                    1.0000    -1.03383386    -1.01851217     0.00000000
+    4 H                    1.0000  max2e                        81
+  mem2                     88087
+     0.50520674    -1.10542989     0.88998100
+    5 H                    1.0000     0.50520674    -1.10542989    -0.88998100
+    6 H                    1.0000    -0.36081199     1.11693655     0.82466200
+    7 H                    1.0000    -0.36081199     1.11693655    -0.82466200
+ 
       Atomic Mass 
       ----------- 
-
+ 
       C                 12.000000
       N                 14.003070
       H                  1.007825
-
+ 
 
  Effective nuclear repulsion energy (a.u.)      42.0501640369
 
@@ -229,14 +233,26 @@ task scf property
         X                 Y               Z
  ---------------- ---------------- ----------------
     -0.0000000000     0.0000000000     0.0000000000
-
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    6
+ 
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
-
+ 
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.47000
@@ -254,26 +270,26 @@ task scf property
    13 Bend                     3     1     5               109.47125
    14 Bend                     4     1     5               109.47122
    15 Bend                     6     2     7               109.47120
-   16 Torsion                  3     1     2     6         -59.99999
-   17 Torsion                  3     1     2     7          59.99999
-   18 Torsion                  4     1     2     6          60.00002
-   19 Torsion                  4     1     2     7        -180.00000
-   20 Torsion                  5     1     2     6         180.00000
-   21 Torsion                  5     1     2     7         -60.00002
-
-
+   16 Torsion                  3     1     2     6          59.99999
+   17 Torsion                  3     1     2     7         -59.99999
+   18 Torsion                  4     1     2     6         -60.00002
+   19 Torsion                  4     1     2     7         180.00000
+   20 Torsion                  5     1     2     6        -180.00000
+   21 Torsion                  5     1     2     7          60.00002
+ 
+ 
             XYZ format geometry
             -------------------
      7
  geometry
- C                     0.05290211     0.71185194     0.00000000
- N                     0.05290211    -0.75814806     0.00000000
- H                    -0.97475989     1.07518494     0.00000000
- H                     0.56673311     1.07518494     0.88998100
- H                     0.56673311     1.07518494    -0.88998100
- H                    -0.42321689    -1.09481506     0.82466200
- H                    -0.42321689    -1.09481506    -0.82466200
-
+ C                     0.01267989    -0.71370235     0.00000000
+ N                     0.09556644     0.75395899     0.00000000
+ H                    -1.03383386    -1.01851217     0.00000000
+ H                     0.50520674    -1.10542989     0.88998100
+ H                     0.50520674    -1.10542989    -0.88998100
+ H                    -0.36081199     1.11693655     0.82466200
+ H                    -0.36081199     1.11693655    -0.82466200
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -313,11 +329,11 @@ task scf property
 
                                  NWChem SCF Module
                                  -----------------
-
-
+ 
+ 
               Methylamine...rhf/3-21g//Pople-Gordon standard geometry
-
-
+ 
+ 
 
   ao basis        = "ao basis"
   functions       =    28
@@ -341,15 +357,17 @@ task scf property
  H                           3-21g                   2        2   2s
 
 
+  max2e                        81
+  mem2                     88087
 
- Forming initial guess at       0.0s
-
+ Forming initial guess at       0.2s
 
+ 
       Superposition of Atomic Density Guess
       -------------------------------------
-
+ 
  Sum of atomic energies:         -93.95811521
-
+ 
       Non-variational initial energy
       ------------------------------
 
@@ -358,9 +376,9 @@ task scf property
  2-e energy   =      71.724848
  HOMO         =      -0.284461
  LUMO         =       0.165748
+ 
 
-
- Starting SCF solution at       0.1s
+ Starting SCF solution at       0.2s
 
 
 
@@ -375,21 +393,21 @@ task scf property
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -94.6569799642  5.76D-01  1.61D-01      0.1
-                 2      -94.6769419394  2.08D-01  9.60D-02      0.1
-                 3      -94.6794315982  7.27D-03  4.02D-03      0.2
-                 4      -94.6794442175  4.80D-05  1.69D-05      0.2
+                 1      -94.6569799525  5.76D-01  1.61D-01      0.2
+                 2      -94.6769419325  2.08D-01  9.60D-02      0.3
+                 3      -94.6794315872  7.27D-03  4.02D-03      0.5
+                 4      -94.6794442105  4.80D-05  1.69D-05      0.8
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -94.679444217463
-      One-electron energy =   -210.716791899971
-      Two-electron energy =     73.987183645572
+         Total SCF energy =    -94.679444210479
+      One-electron energy =   -210.716791871595
+      Two-electron energy =     73.987183624179
  Nuclear repulsion energy =     42.050164036937
 
-        Time for solution =      0.2s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
@@ -415,157 +433,159 @@ task scf property
    17    0.9779
    18    0.9873
    19    1.2592
-
+ 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
-
+ 
  Vector    2  Occ=2.000000D+00  E=-1.118262D+01
-              MO Center=  5.3D-02,  7.1D-01,  1.2D-17, r^2= 2.8D-02
+              MO Center=  1.3D-02, -7.1D-01, -1.6D-18, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.987262  1 C  s          
-
+ 
  Vector    3  Occ=2.000000D+00  E=-1.163995D+00
-              MO Center= -9.1D-02, -4.6D-01, -9.9D-16, r^2= 9.2D-01
+              MO Center= -6.5D-02,  4.6D-01,  5.9D-16, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      0.597567  2 N  s                  6      0.208632  1 C  s          
     10     -0.198832  2 N  s                 11      0.176693  2 N  s          
-
+ 
  Vector    4  Occ=2.000000D+00  E=-8.920202D-01
-              MO Center= -6.2D-04,  4.5D-01, -2.2D-15, r^2= 1.7D+00
+              MO Center= -2.6D-02, -4.5D-01,  2.1D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.573813  1 C  s                 15     -0.334534  2 N  s          
      1     -0.180646  1 C  s                  2      0.174168  1 C  s          
-
+ 
  Vector    5  Occ=2.000000D+00  E=-6.589709D-01
-              MO Center= -3.1D-02, -4.0D-01,  5.0D-15, r^2= 1.6D+00
+              MO Center= -8.3D-03,  4.0D-01, -8.1D-18, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.323151  2 N  pz                18      0.278358  2 N  pz         
      5      0.203085  1 C  pz                25      0.187028  6 H  s          
     27     -0.187028  7 H  s                  9      0.172893  1 C  pz         
-
+ 
  Vector    6  Occ=2.000000D+00  E=-5.928086D-01
-              MO Center= -2.0D-01,  4.5D-01,  8.2D-16, r^2= 1.5D+00
+              MO Center= -2.2D-01, -4.4D-01,  1.4D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.312416  1 C  px                 7      0.242702  1 C  px         
+     3      0.319344  1 C  px                 7      0.246967  1 C  px         
     19     -0.234274  3 H  s                 20     -0.215917  3 H  s          
-    12      0.192309  2 N  px                16      0.189106  2 N  px         
-
+    12      0.185946  2 N  px                16      0.183340  2 N  px         
+ 
  Vector    7  Occ=2.000000D+00  E=-5.492395D-01
-              MO Center=  9.9D-02,  7.8D-02,  1.1D-15, r^2= 1.7D+00
+              MO Center=  9.4D-02, -8.3D-02, -3.0D-15, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.318201  2 N  py                13     -0.316324  2 N  py         
-     4      0.295968  1 C  py                 8      0.209281  1 C  py         
-     3      0.165729  1 C  px                 7      0.155347  1 C  px         
-
+    17     -0.319281  2 N  py                13     -0.317659  2 N  py         
+     4      0.304842  1 C  py                 8      0.217707  1 C  py         
+ 
  Vector    8  Occ=2.000000D+00  E=-5.170762D-01
-              MO Center=  1.7D-01,  3.8D-01,  9.0D-15, r^2= 2.0D+00
+              MO Center=  1.5D-01, -3.9D-01,  1.5D-15, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.325108  1 C  pz                 9      0.275670  1 C  pz         
     14     -0.205748  2 N  pz                18     -0.205257  2 N  pz         
     21      0.201916  4 H  s                 23     -0.201916  5 H  s          
     22      0.194877  4 H  s                 24     -0.194877  5 H  s          
-
+ 
  Vector    9  Occ=2.000000D+00  E=-3.687330D-01
-              MO Center=  1.1D-01, -5.2D-01, -2.7D-15, r^2= 1.4D+00
+              MO Center=  1.4D-01,  5.1D-01, -5.9D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.543111  2 N  px                12      0.412271  2 N  px         
+    16      0.553776  2 N  px                12      0.419754  2 N  px         
     15      0.262843  2 N  s                 20      0.210201  3 H  s          
-    17     -0.204476  2 N  py         
-
+    17      0.173527  2 N  py         
+ 
  Vector   10  Occ=0.000000D+00  E= 2.663262D-01
-              MO Center= -3.6D-01, -2.3D-01, -1.0D-13, r^2= 3.7D+00
+              MO Center= -3.4D-01,  2.5D-01,  1.8D-13, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.174255  1 C  s                 15      1.178750  2 N  s          
     26     -0.743073  6 H  s                 28     -0.743073  7 H  s          
-    20     -0.735768  3 H  s                  8      0.581689  1 C  py         
+    20     -0.735768  3 H  s                  8     -0.577179  1 C  py         
     22     -0.572895  4 H  s                 24     -0.572895  5 H  s          
-    16     -0.324418  2 N  px         
-
+    16     -0.315756  2 N  px                17      0.162546  2 N  py         
+ 
  Vector   11  Occ=0.000000D+00  E= 3.293298D-01
-              MO Center=  5.1D-02,  4.3D-01, -1.8D-12, r^2= 4.3D+00
+              MO Center=  2.7D-02, -4.3D-01,  7.4D-13, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      2.025203  1 C  s                 15     -1.039044  2 N  s          
     22     -1.042909  4 H  s                 24     -1.042909  5 H  s          
     20     -0.708402  3 H  s                 26      0.607270  6 H  s          
-    28      0.607270  7 H  s                 16      0.233517  2 N  px         
-     8      0.198994  1 C  py                 7      0.174491  1 C  px         
-
+    28      0.607270  7 H  s                 16      0.236634  2 N  px         
+     8     -0.208516  1 C  py                 7      0.162993  1 C  px         
+ 
  Vector   12  Occ=0.000000D+00  E= 3.359297D-01
-              MO Center=  2.6D-01,  3.7D-01,  1.4D-12, r^2= 3.9D+00
+              MO Center=  2.4D-01, -3.9D-01, -3.1D-13, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22     -1.231543  4 H  s                 24      1.231543  5 H  s          
      9      1.165735  1 C  pz                26     -0.711954  6 H  s          
-    28      0.711954  7 H  s                 18      0.408873  2 N  pz         
+    28      0.711954  7 H  s                 18      0.408872  2 N  pz         
      5      0.253926  1 C  pz         
-
+ 
  Vector   13  Occ=0.000000D+00  E= 3.570777D-01
-              MO Center= -5.2D-01,  1.0D+00,  2.9D-13, r^2= 2.6D+00
+              MO Center= -5.8D-01, -9.8D-01, -2.2D-13, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.779084  3 H  s                  7      1.442407  1 C  px         
+    20      1.779084  3 H  s                  7      1.433511  1 C  px         
     22     -0.775480  4 H  s                 24     -0.775480  5 H  s          
-     3      0.308292  1 C  px                16     -0.279779  2 N  px         
+     3      0.307298  1 C  px                16     -0.284786  2 N  px         
      6     -0.266419  1 C  s                 15      0.245125  2 N  s          
-
+     8     -0.198210  1 C  py         
+ 
  Vector   14  Occ=0.000000D+00  E= 3.821131D-01
-              MO Center= -2.1D-01, -4.3D-01,  2.1D-13, r^2= 3.7D+00
+              MO Center= -1.9D-01,  4.4D-01, -3.7D-13, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      1.058718  6 H  s                 28     -1.058718  7 H  s          
     18     -0.955791  2 N  pz                 9      0.903276  1 C  pz         
     22     -0.852884  4 H  s                 24      0.852884  5 H  s          
     14     -0.261729  2 N  pz         
-
+ 
  Vector   15  Occ=0.000000D+00  E= 4.500279D-01
-              MO Center=  2.0D-02,  2.6D-01,  3.9D-14, r^2= 2.5D+00
+              MO Center=  5.5D-03, -2.6D-01, -5.6D-17, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.467767  1 C  py                17      1.185691  2 N  py         
-     6     -0.952927  1 C  s                 15      0.655987  2 N  s          
-    26      0.513206  6 H  s                 28      0.513206  7 H  s          
-    13      0.304274  2 N  py                16      0.263856  2 N  px         
-     4      0.207185  1 C  py                20     -0.196480  3 H  s          
-
+     8      1.457901  1 C  py                17      1.198682  2 N  py         
+     6      0.952927  1 C  s                 15     -0.655987  2 N  s          
+    26     -0.513206  6 H  s                 28     -0.513206  7 H  s          
+    13      0.308116  2 N  py                 7      0.216126  1 C  px         
+     4      0.206107  1 C  py                16     -0.196580  2 N  px         
+ 
  Vector   16  Occ=0.000000D+00  E= 9.475548D-01
-              MO Center= -4.5D-02,  4.9D-01,  7.8D-15, r^2= 2.1D+00
+              MO Center= -7.2D-02, -4.8D-01,  1.3D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.191373  1 C  pz                 5     -0.669229  1 C  pz         
     21     -0.530542  4 H  s                 23      0.530542  5 H  s          
     25     -0.316782  6 H  s                 27      0.316782  7 H  s          
-
- Vector   17  Occ=0.000000D+00  E= 9.778730D-01
-              MO Center=  1.4D-01,  6.4D-01, -6.2D-15, r^2= 1.9D+00
+ 
+ Vector   17  Occ=0.000000D+00  E= 9.778731D-01
+              MO Center=  1.0D-01, -6.4D-01,  1.7D-15, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.205748  1 C  px                19      0.645234  3 H  s          
-     3     -0.616986  1 C  px                 8     -0.602120  1 C  py         
-     4      0.482282  1 C  py                15     -0.290395  2 N  s          
+     7      1.237781  1 C  px                 3     -0.643199  1 C  px         
+    19      0.645234  3 H  s                  8      0.533175  1 C  py         
+     4     -0.446725  1 C  py                15     -0.290395  2 N  s          
     21     -0.182479  4 H  s                 23     -0.182479  5 H  s          
     25      0.174575  6 H  s                 27      0.174575  7 H  s          
-
+ 
  Vector   18  Occ=0.000000D+00  E= 9.873209D-01
-              MO Center=  7.5D-02,  7.9D-01, -8.5D-16, r^2= 1.5D+00
+              MO Center=  3.1D-02, -7.9D-01,  4.4D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.113158  1 C  py                 4     -0.924761  1 C  py         
-     7      0.747237  1 C  px                 3     -0.371464  1 C  px         
-    15      0.319230  2 N  s                 21     -0.309584  4 H  s          
-    23     -0.309584  5 H  s          
-
+     8      1.153521  1 C  py                 4     -0.944235  1 C  py         
+     7     -0.683281  1 C  px                   max2e                        81
+  mem2                     88087
+3      0.318729  1 C  px         
+    15     -0.319231  2 N  s                 21      0.309584  4 H  s          
+    23      0.309584  5 H  s          
+ 
  Vector   19  Occ=0.000000D+00  E= 1.259218D+00
-              MO Center=  4.8D-02,  3.0D-02,  3.6D-13, r^2= 2.7D+00
+              MO Center=  4.7D-02, -3.2D-02, -2.3D-13, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.512384  1 C  pz                22     -0.945063  4 H  s          
@@ -573,18 +593,18 @@ task scf property
     25      0.672610  6 H  s                 27     -0.672610  7 H  s          
     18     -0.661805  2 N  pz                26     -0.459388  6 H  s          
     28      0.459388  7 H  s                 21      0.305528  4 H  s          
-
+ 
 
  center of mass
  --------------
- x =   0.04154841 y =  -0.06271122 z =   0.00000000
+ x =   0.04501831 y =   0.06026873 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-          82.041366847001          -3.638323981209           0.000000000000
-          -3.638323981209          17.823512633679           0.000000000000
+          82.246842122762           0.000000000000           0.000000000000
+           0.000000000000          17.618037357918           0.000000000000
            0.000000000000           0.000000000000          78.671997791295
-
+ 
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -597,46 +617,46 @@ task scf property
     5 H    1     0.79   0.48  0.32
     6 H    1     0.71   0.46  0.25
     7 H    1     0.71   0.46  0.25
-
+ 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
-
+ 
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     18.000000
-
-     1   1 0 0     -0.639217      0.000000     -0.000000
-     1   0 1 0      0.237259      0.000000      0.000000
-     1   0 0 1     -0.000000      0.000000      0.000000
-
-     2   2 0 0    -10.994107      0.000000      7.096194
-     2   1 1 0      1.787395      0.000000      3.722922
+ 
+     1   1 0 0     -0.651578      0.000000     -0.000000
+     1   0 1 0     -0.200840      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000
+ 
+     2   2 0 0    -11.194057      0.000000      6.801256
+     2   1 1 0     -1.753103      0.000000     -1.499500
      2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -10.586842      0.000000     46.171099
-     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 2 0    -10.386892      0.000000     46.466037
+     2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2     -9.210443      0.000000     10.514167
+ 
 
-
- Task  times  cpu:        0.2s     wall:        0.2s
-
-
+ Task  times  cpu:        0.8s     wall:        0.8s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                               NWChem Property Module
                               ----------------------
-
-
+ 
+ 
               Methylamine...rhf/3-21g//Pople-Gordon standard geometry
-
+ 
                                  NWChem SCF Module
                                  -----------------
-
-
+ 
+ 
               Methylamine...rhf/3-21g//Pople-Gordon standard geometry
-
-
+ 
+ 
 
   ao basis        = "ao basis"
   functions       =    28
@@ -660,8 +680,10 @@ task scf property
  H                           3-21g                   2        2   2s
 
 
+  max2e                        81
+  mem2                     88087
 
- Forming initial guess at       0.3s
+ Forming initial guess at       1.0s
 
 
  Loading old vectors from job with title :
@@ -669,7 +691,7 @@ task scf property
 Methylamine...rhf/3-21g//Pople-Gordon standard geometry
 
 
- Starting SCF solution at       0.3s
+ Starting SCF solution at       1.0s
 
 
 
@@ -684,18 +706,18 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -94.6794442175  4.80D-05  1.58D-05      0.3
+                 1      -94.6794442105  4.80D-05  1.58D-05      1.0
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -94.679444217463
-      One-electron energy =   -210.716791899971
-      Two-electron energy =     73.987183645572
+         Total SCF energy =    -94.679444210479
+      One-electron energy =   -210.716791871595
+      Two-electron energy =     73.987183624179
  Nuclear repulsion energy =     42.050164036937
 
-        Time for solution =      0.0s
+        Time for solution =      0.1s
 
 
              Final eigenvalues
@@ -721,157 +743,157 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry
    17    0.9779
    18    0.9873
    19    1.2592
-
+ 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
-
+ 
  Vector    2  Occ=2.000000D+00  E=-1.118262D+01
-              MO Center=  5.3D-02,  7.1D-01,  9.3D-18, r^2= 2.8D-02
+              MO Center=  1.3D-02, -7.1D-01, -1.8D-18, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.987262  1 C  s          
-
+ 
  Vector    3  Occ=2.000000D+00  E=-1.163995D+00
-              MO Center= -9.1D-02, -4.6D-01,  1.7D-16, r^2= 9.2D-01
+              MO Center= -6.5D-02,  4.6D-01, -2.3D-16, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      0.597567  2 N  s                  6      0.208632  1 C  s          
     10     -0.198832  2 N  s                 11      0.176693  2 N  s          
-
+ 
  Vector    4  Occ=2.000000D+00  E=-8.920202D-01
-              MO Center= -6.2D-04,  4.5D-01, -9.9D-16, r^2= 1.7D+00
+              MO Center= -2.6D-02, -4.5D-01,  1.1D-15, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.573813  1 C  s                 15     -0.334534  2 N  s          
      1     -0.180646  1 C  s                  2      0.174168  1 C  s          
-
+ 
  Vector    5  Occ=2.000000D+00  E=-6.589709D-01
-              MO Center= -3.1D-02, -4.0D-01,  4.2D-15, r^2= 1.6D+00
+              MO Center= -8.3D-03,  4.0D-01, -4.9D-18, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.323151  2 N  pz                18      0.278358  2 N  pz         
      5      0.203085  1 C  pz                25      0.187028  6 H  s          
     27     -0.187028  7 H  s                  9      0.172893  1 C  pz         
-
+ 
  Vector    6  Occ=2.000000D+00  E=-5.928086D-01
-              MO Center= -2.0D-01,  4.5D-01,  7.6D-16, r^2= 1.5D+00
+              MO Center= -2.2D-01, -4.4D-01,  5.8D-16, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.312416  1 C  px                 7      0.242702  1 C  px         
+     3      0.319344  1 C  px                 7      0.246967  1 C  px         
     19     -0.234274  3 H  s                 20     -0.215917  3 H  s          
-    12      0.192309  2 N  px                16      0.189106  2 N  px         
-
+    12      0.185946  2 N  px                16      0.183340  2 N  px         
+ 
  Vector    7  Occ=2.000000D+00  E=-5.492395D-01
-              MO Center=  9.9D-02,  7.8D-02,  1.3D-15, r^2= 1.7D+00
+              MO Center=  9.4D-02, -8.3D-02,  2.8D-15, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.318201  2 N  py                13     -0.316324  2 N  py         
-     4      0.295968  1 C  py                 8      0.209281  1 C  py         
-     3      0.165729  1 C  px                 7      0.155347  1 C  px         
-
+    17     -0.319281  2 N  py                13     -0.317659  2 N  py         
+     4      0.304842  1 C  py                 8      0.217707  1 C  py         
+ 
  Vector    8  Occ=2.000000D+00  E=-5.170762D-01
-              MO Center=  1.7D-01,  3.8D-01,  7.5D-15, r^2= 2.0D+00
+              MO Center=  1.5D-01, -3.9D-01, -3.7D-15, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.325108  1 C  pz                 9      0.275670  1 C  pz         
     14     -0.205748  2 N  pz                18     -0.205257  2 N  pz         
     21      0.201916  4 H  s                 23     -0.201916  5 H  s          
     22      0.194877  4 H  s                 24     -0.194877  5 H  s          
-
+ 
  Vector    9  Occ=2.000000D+00  E=-3.687330D-01
-              MO Center=  1.1D-01, -5.2D-01, -2.6D-15, r^2= 1.4D+00
+              MO Center=  1.4D-01,  5.1D-01, -5.5D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.543111  2 N  px                12      0.412271  2 N  px         
+    16      0.553776  2 N  px                12      0.419754  2 N  px         
     15      0.262843  2 N  s                 20      0.210201  3 H  s          
-    17     -0.204476  2 N  py         
-
+    17      0.173527  2 N  py         
+ 
  Vector   10  Occ=0.000000D+00  E= 2.663262D-01
-              MO Center= -3.6D-01, -2.3D-01, -1.4D-13, r^2= 3.7D+00
+              MO Center= -3.4D-01,  2.5D-01,  1.3D-13, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.174255  1 C  s                 15      1.178750  2 N  s          
     26     -0.743073  6 H  s                 28     -0.743073  7 H  s          
-    20     -0.735768  3 H  s                  8      0.581689  1 C  py         
+    20     -0.735768  3 H  s                  8     -0.577179  1 C  py         
     22     -0.572895  4 H  s                 24     -0.572895  5 H  s          
-    16     -0.324418  2 N  px         
-
+    16     -0.315756  2 N  px                17      0.162546  2 N  py         
+ 
  Vector   11  Occ=0.000000D+00  E= 3.293298D-01
-              MO Center=  5.1D-02,  4.3D-01, -5.7D-13, r^2= 4.3D+00
+              MO Center=  2.7D-02, -4.3D-01,  4.3D-13, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      2.025203  1 C  s                 15     -1.039044  2 N  s          
     22     -1.042909  4 H  s                 24     -1.042909  5 H  s          
     20     -0.708402  3 H  s                 26      0.607270  6 H  s          
-    28      0.607270  7 H  s                 16      0.233517  2 N  px         
-     8      0.198994  1 C  py                 7      0.174491  1 C  px         
-
+    28      0.607270  7 H  s                 16      0.236634  2 N  px         
+     8     -0.208516  1 C  py                 7      0.162993  1 C  px         
+ 
  Vector   12  Occ=0.000000D+00  E= 3.359297D-01
-              MO Center=  2.6D-01,  3.7D-01,  2.4D-13, r^2= 3.9D+00
+              MO Center=  2.4D-01, -3.9D-01,  1.2D-13, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22     -1.231543  4 H  s                 24      1.231543  5 H  s          
      9      1.165735  1 C  pz                26     -0.711954  6 H  s          
-    28      0.711954  7 H  s                 18      0.408873  2 N  pz         
+    28      0.711954  7 H  s                 18      0.408872  2 N  pz         
      5      0.253926  1 C  pz         
-
+ 
  Vector   13  Occ=0.000000D+00  E= 3.570777D-01
-              MO Center= -5.2D-01,  1.0D+00,  2.3D-13, r^2= 2.6D+00
+              MO Center= -5.8D-01, -9.8D-01, -3.0D-13, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.779084  3 H  s                  7      1.442407  1 C  px         
+    20      1.779084  3 H  s                  7      1.433511  1 C  px         
     22     -0.775480  4 H  s                 24     -0.775480  5 H  s          
-     3      0.308292  1 C  px                16     -0.279779  2 N  px         
+     3      0.307298  1 C  px                16     -0.284786  2 N  px         
      6     -0.266419  1 C  s                 15      0.245125  2 N  s          
-
+     8     -0.198210  1 C  py         
+ 
  Vector   14  Occ=0.000000D+00  E= 3.821131D-01
-              MO Center= -2.1D-01, -4.3D-01,  2.1D-13, r^2= 3.7D+00
+              MO Center= -1.9D-01,  4.4D-01, -3.7D-13, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      1.058718  6 H  s                 28     -1.058718  7 H  s          
     18     -0.955791  2 N  pz                 9      0.903276  1 C  pz         
     22     -0.852884  4 H  s                 24      0.852884  5 H  s          
     14     -0.261729  2 N  pz         
-
+ 
  Vector   15  Occ=0.000000D+00  E= 4.500279D-01
-              MO Center=  2.0D-02,  2.6D-01,  1.2D-14, r^2= 2.5D+00
+              MO Center=  5.5D-03, -2.6D-01,  5.7D-15, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.467767  1 C  py                17      1.185691  2 N  py         
-     6     -0.952927  1 C  s                 15      0.655987  2 N  s          
-    26      0.513206  6 H  s                 28      0.513206  7 H  s          
-    13      0.304274  2 N  py                16      0.263856  2 N  px         
-     4      0.207185  1 C  py                20     -0.196480  3 H  s          
-
+     8      1.457901  1 C  py                17      1.198682  2 N  py         
+     6      0.952927  1 C  s                 15     -0.655987  2 N  s          
+    26     -0.513206  6 H  s                 28     -0.513206  7 H  s          
+    13      0.308116  2 N  py                 7      0.216126  1 C  px         
+     4      0.206107  1 C  py                16     -0.196580  2 N  px         
+ 
  Vector   16  Occ=0.000000D+00  E= 9.475548D-01
-              MO Center= -4.5D-02,  4.9D-01,  1.6D-15, r^2= 2.1D+00
+              MO Center= -7.2D-02, -4.8D-01, -6.3D-16, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.191373  1 C  pz                 5     -0.669229  1 C  pz         
     21     -0.530542  4 H  s                 23      0.530542  5 H  s          
     25     -0.316782  6 H  s                 27      0.316782  7 H  s          
-
- Vector   17  Occ=0.000000D+00  E= 9.778730D-01
-              MO Center=  1.4D-01,  6.4D-01,  1.1D-15, r^2= 1.9D+00
+ 
+ Vector   17  Occ=0.000000D+00  E= 9.778731D-01
+              MO Center=  1.0D-01, -6.4D-01,  4.1D-15, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.205748  1 C  px                19      0.645234  3 H  s          
-     3     -0.616986  1 C  px                 8     -0.602120  1 C  py         
-     4      0.482282  1 C  py                15     -0.290395  2 N  s          
+     7      1.237781  1 C  px                 3     -0.643199  1 C  px         
+    19      0.645234  3 H  s                  8      0.533175  1 C  py         
+     4     -0.446725  1 C  py                15     -0.290395  2 N  s          
     21     -0.182479  4 H  s                 23     -0.182479  5 H  s          
     25      0.174575  6 H  s                 27      0.174575  7 H  s          
-
+ 
  Vector   18  Occ=0.000000D+00  E= 9.873209D-01
-              MO Center=  7.5D-02,  7.9D-01, -4.1D-15, r^2= 1.5D+00
+              MO Center=  3.1D-02, -7.9D-01,  4.3D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.113158  1 C  py                 4     -0.924761  1 C  py         
-     7      0.747237  1 C  px                 3     -0.371464  1 C  px         
-    15      0.319230  2 N  s                 21     -0.309584  4 H  s          
-    23     -0.309584  5 H  s          
-
+     8      1.153521  1 C  py                 4     -0.944235  1 C  py         
+     7     -0.683281  1 C  px                 3      0.318729  1 C  px         
+    15     -0.319231  2 N  s                 21      0.309584  4 H  s          
+    23      0.309584  5 H  s          
+ 
  Vector   19  Occ=0.000000D+00  E= 1.259218D+00
-              MO Center=  4.8D-02,  3.0D-02,  1.3D-13, r^2= 2.7D+00
+              MO Center=  4.7D-02, -3.2D-02, -3.4D-13, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.512384  1 C  pz                22     -0.945063  4 H  s          
@@ -879,18 +901,18 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry
     25      0.672610  6 H  s                 27     -0.672610  7 H  s          
     18     -0.661805  2 N  pz                26     -0.459388  6 H  s          
     28      0.459388  7 H  s                 21      0.305528  4 H  s          
-
+ 
 
  center of mass
  --------------
- x =   0.04154841 y =  -0.06271122 z =   0.00000000
+ x =   0.04501831 y =   0.06026873 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-          82.041366847001          -3.638323981209           0.000000000000
-          -3.638323981209          17.823512633679           0.000000000000
+          82.246842122762           0.000000000000           0.000000000000
+           0.000000000000          17.618037357918           0.000000000000
            0.000000000000           0.000000000000          78.671997791295
-
+ 
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -903,52 +925,42 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry
     5 H    1     0.79   0.48  0.32
     6 H    1     0.71   0.46  0.25
     7 H    1     0.71   0.46  0.25
-
+ 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
-
+ 
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     18.000000
-
-     1   1 0 0     -0.639217      0.000000     -0.000000
-     1   0 1 0      0.237259      0.000000      0.000000
-     1   0 0 1     -0.000000      0.000000      0.000000
-
-     2   2 0 0    -10.994107      0.000000      7.096194
-     2   1 1 0      1.787395      0.000000      3.722922
+ 
+     1   1 0 0     -0.651578      0.000000     -0.000000
+     1   0 1 0     -0.200840      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000
+ 
+     2   2 0 0    -11.194057      0.000000      6.801256
+     2   1 1 0     -1.753103      0.000000     -1.499500
      2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -10.586842      0.000000     46.171099
-     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 2 0    -10.386892      0.000000     46.466037
+     2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2     -9.210443      0.000000     10.514167
-
+ 
 
  Input for gennbo program written to file ./methylamine.gen.
- Reading MOs from: ./methylamine.movecs                                                                                                                                                                                                                                           
-
- Task  times  cpu:        0.1s     wall:        0.1s
-
+ Reading MOs from: 
+ ./methylamine.movecs                                                                                                                                                                                                                                           
 
+ Task  times  cpu:        0.2s     wall:        0.2s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  249      249     2207     1416     1077        2        0      492     
-number of processes/call -4.63e+14 2.14e+14 -1.08e+15 2.00e+00 0.00e+00
-bytes total:             1.97e+06 1.16e+06 2.73e+05 4.48e+02 0.00e+00 3.94e+03
-bytes remote:            6.95e+04 5.02e+04 1.51e+04 2.24e+02 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 72960 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -957,18 +969,18 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        16	        15
+	maximum number of blocks	        17	        15
 	current total bytes		         0	         0
-	maximum total bytes		     80136	  22509800
+	maximum total bytes		     80152	  22509800
 	maximum total K-bytes		        81	     22510
 	maximum total M-bytes		         1	        23
-
-
+ 
+ 
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
-
+ 
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -994,27 +1006,27 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
-
+ 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:        0.4s     wall:        0.4s
+ Total times  cpu:        1.0s     wall:        1.1s
diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
index 93ce66ffc4..81c3ca77f2 100644
--- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
+++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
@@ -18,10 +18,13 @@ basis
 end
 
 cosmo
-end
-
-scf
   print forces cosmo_energies
 end
 
+scf
+  direct
+  tol2e 1d-8
+  print forces 
+end
+
 task scf gradient
diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
index 386c52f979..3898d6fe43 100644
--- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
+++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
@@ -1,5 +1,4 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
 
 
 
@@ -24,10 +23,12 @@ basis
 end
 
 cosmo
+  print forces cosmo_energies
 end
 
 scf
-  print forces cosmo_energies
+  tol2e 1d-8
+  print forces
 end
 
 task scf gradient
@@ -38,7 +39,7 @@ task scf gradient
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
 
 
@@ -46,7 +47,7 @@ task scf gradient
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -71,17 +72,17 @@ task scf gradient
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Thu Jan 20 09:41:48 2022
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
+    date            = Wed Aug  9 16:53:42 2023
 
-    compiled        = Thu_Jan_20_09:41:26_2022
-    source          = /Users/edo/nwchem/nwchem-myfork
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3041-g46a87fae1d
-    ga revision     = 5.8.1
-    use scalapack   = F
-    input           = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
+    compiled        = Wed_Aug_09_16:37:47_2023
+    source          = /data/edo/nwchem/nwchemgit/
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
     prefix          = cosmo_h2cco2mg_dat.
     data base       = ./cosmo_h2cco2mg_dat.db
     status          = startup
@@ -93,10 +94,10 @@ task scf gradient
            Memory information
            ------------------
 
-    heap     =   26214396 doubles =    200.0 Mbytes
-    stack    =   26214401 doubles =    200.0 Mbytes
-    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857597 doubles =    800.0 Mbytes
+    heap     =     26214394 doubles =      200.0 Mbytes
+    stack    =     26214399 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857593 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -389,12 +390,12 @@ task scf gradient
  h                           6-31g*                  2        2   2s
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
@@ -504,160 +505,172 @@ task scf gradient
 
  Convergence threshold     :          1.000E-04
  Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-07
+ Final Fock-matrix accuracy:          1.000E-08
  ----------------------------------------------
 
      COSMO gas phase
 
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -426.0737974325  1.44D+00  3.56D-01      0.9
-                 2     -426.1819974337  3.49D-01  8.43D-02      1.9
-                 3     -426.1936996955  2.40D-02  8.05D-03      3.2
-                 4     -426.1938243367  4.66D-04  1.24D-04      5.5
-                 5     -426.1938243804  7.29D-06  2.44D-06      7.8
-     COSMO solvation phase
- Alternative 1
- -atmefc- energy =      -0.387052278247
- -elcefc- energy =       0.159846170228
- -efcefc- energy =       0.113603054010
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.113603054010
- -allefc- energy =      -0.227206108019     -0.227206108019
- -ecos  - energy =      -0.273449224237
- Alternative 2
- -atmefc- energy =      -0.387052278247
- -elcefc- energy =       0.159846170228
- -allefc- energy =      -0.227206108019
- -solnrg- energy =      -0.113603054010
- -ecos  - energy =      -0.273449224237
+ Integral file          = ./cosmo_h2cco2mg_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     97        Max. records in file   = 145102
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 2.075D+05 #integrals = 2.990D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -426.3074274344  3.29D-01  1.20D-01      8.3
+                 1     -426.0737989477  1.44D+00  3.56D-01      1.3
+                 2     -426.1819999203  3.49D-01  8.43D-02      1.4
+                 3     -426.1937023221  2.40D-02  8.05D-03      1.5
+                 4     -426.1938269521  4.66D-04  1.25D-04      1.7
+                 5     -426.1938269957  7.29D-06  2.44D-06      1.8
+     COSMO solvation phase
  Alternative 1
- -atmefc- energy =      -0.522787666088
- -elcefc- energy =       0.238762771133
- -efcefc- energy =       0.142012447477
+ -atmefc- energy =      -0.387051776156
+ -elcefc- energy =       0.159845501452
+ -efcefc- energy =       0.113603137352
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.142012447477
- -allefc- energy =      -0.284024894955     -0.284024894955
- -ecos  - energy =      -0.380775218611
+ -solnrg- energy =      -0.113603137352
+ -allefc- energy =      -0.227206274704     -0.227206274704
+ -ecos  - energy =      -0.273448638804
  Alternative 2
- -atmefc- energy =      -0.522787666088
- -elcefc- energy =       0.238762771133
- -allefc- energy =      -0.284024894955
- -solnrg- energy =      -0.142012447477
- -ecos  - energy =      -0.380775218611
+ -atmefc- energy =      -0.387051776156
+ -elcefc- energy =       0.159845501452
+ -allefc- energy =      -0.227206274704
+ -solnrg- energy =      -0.113603137352
+ -ecos  - energy =      -0.273448638804
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -426.3074301331  3.29D-01  1.20D-01      2.0
  Alternative 1
- -atmefc- energy =      -0.567819215743
- -elcefc- energy =       0.264641882639
- -efcefc- energy =       0.151588666552
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.151588666552
- -allefc- energy =      -0.303177333103     -0.303177333103
- -ecos  - energy =      -0.416230549191
+ -atmefc- energy =      -0.522787364706
+ -elcefc- energy =       0.238762109650
+ -efcefc- energy =       0.142012627528
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.142012627528
+ -allefc- energy =      -0.284025255056     -0.284025255056
+ -ecos  - energy =      -0.380774737178
  Alternative 2
- -atmefc- energy =      -0.567819215743
- -elcefc- energy =       0.264641882639
- -allefc- energy =      -0.303177333103
- -solnrg- energy =      -0.151588666552
- -ecos  - energy =      -0.416230549191
-                 2     -426.3264925739  1.48D-01  3.07D-02      9.5
+ -atmefc- energy =      -0.522787364706
+ -elcefc- energy =       0.238762109650
+ -allefc- energy =      -0.284025255056
+ -solnrg- energy =      -0.142012627528
+ -ecos  - energy =      -0.380774737178
  Alternative 1
- -atmefc- energy =      -0.617229665997
- -elcefc- energy =       0.308524638676
- -efcefc- energy =       0.154352513661
+ -atmefc- energy =      -0.567818985955
+ -elcefc- energy =       0.264641216518
+ -efcefc- energy =       0.151588884719
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.154352513661
- -allefc- energy =      -0.308705027321     -0.308705027321
- -ecos  - energy =      -0.462877152336
+ -solnrg- energy =      -0.151588884719
+ -allefc- energy =      -0.303177769437     -0.303177769437
+ -ecos  - energy =      -0.416230101237
  Alternative 2
- -atmefc- energy =      -0.617229665997
- -elcefc- energy =       0.308524638676
- -allefc- energy =      -0.308705027321
- -solnrg- energy =      -0.154352513661
- -ecos  - energy =      -0.462877152336
-                 3     -426.3284271139  1.01D-02  6.21D-03     11.3
+ -atmefc- energy =      -0.567818985955
+ -elcefc- energy =       0.264641216518
+ -allefc- energy =      -0.303177769437
+ -solnrg- energy =      -0.151588884719
+ -ecos  - energy =      -0.416230101237
+                 2     -426.3264952665  1.48D-01  3.07D-02      2.2
  Alternative 1
- -atmefc- energy =      -0.629154303971
- -elcefc- energy =       0.319174735801
- -efcefc- energy =       0.154989784085
+ -atmefc- energy =      -0.617229803559
+ -elcefc- energy =       0.308524239881
+ -efcefc- energy =       0.154352781839
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.154989784085
- -allefc- energy =      -0.309979568171     -0.309979568171
- -ecos  - energy =      -0.474164519886
+ -solnrg- energy =      -0.154352781839
+ -allefc- energy =      -0.308705563678     -0.308705563678
+ -ecos  - energy =      -0.462877021720
  Alternative 2
- -atmefc- energy =      -0.629154303971
- -elcefc- energy =       0.319174735801
- -allefc- energy =      -0.309979568171
- -solnrg- energy =      -0.154989784085
- -ecos  - energy =      -0.474164519886
-                 4     -426.3284522616  2.50D-03  1.44D-03     14.2
+ -atmefc- energy =      -0.617229803559
+ -elcefc- energy =       0.308524239881
+ -allefc- energy =      -0.308705563678
+ -solnrg- energy =      -0.154352781839
+ -ecos  - energy =      -0.462877021720
+                 3     -426.3284298177  1.01D-02  6.21D-03      2.5
  Alternative 1
- -atmefc- energy =      -0.632108564416
- -elcefc- energy =       0.321784191212
- -efcefc- energy =       0.155162186602
+ -atmefc- energy =      -0.629154303561
+ -elcefc- energy =       0.319174228911
+ -efcefc- energy =       0.154990037325
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.155162186602
- -allefc- energy =      -0.310324373204     -0.310324373204
- -ecos  - energy =      -0.476946377814
+ -solnrg- energy =      -0.154990037325
+ -allefc- energy =      -0.309980074650     -0.309980074650
+ -ecos  - energy =      -0.474164266236
  Alternative 2
- -atmefc- energy =      -0.632108564416
- -elcefc- energy =       0.321784191212
- -allefc- energy =      -0.310324373204
- -solnrg- energy =      -0.155162186602
- -ecos  - energy =      -0.476946377814
-                 5     -426.3284536748  6.38D-04  3.60D-04     17.4
+ -atmefc- energy =      -0.629154303561
+ -elcefc- energy =       0.319174228911
+ -allefc- energy =      -0.309980074650
+ -solnrg- energy =      -0.154990037325
+ -ecos  - energy =      -0.474164266236
+                 4     -426.3284549660  2.50D-03  1.44D-03      2.8
  Alternative 1
- -atmefc- energy =      -0.632849341373
- -elcefc- energy =       0.322434416274
- -efcefc- energy =       0.155207462549
+ -atmefc- energy =      -0.632108550077
+ -elcefc- energy =       0.321783673831
+ -efcefc- energy =       0.155162438123
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.155207462549
- -allefc- energy =      -0.310414925099     -0.310414925099
- -ecos  - energy =      -0.477641878824
+ -solnrg- energy =      -0.155162438123
+ -allefc- energy =      -0.310324876246     -0.310324876246
+ -ecos  - energy =      -0.476946111954
  Alternative 2
- -atmefc- energy =      -0.632849341373
- -elcefc- energy =       0.322434416274
- -allefc- energy =      -0.310414925099
- -solnrg- energy =      -0.155207462549
- -ecos  - energy =      -0.477641878824
-                 6     -426.3284537653  1.62D-04  9.20D-05     20.7
+ -atmefc- energy =      -0.632108550077
+ -elcefc- energy =       0.321783673831
+ -allefc- energy =      -0.310324876246
+ -solnrg- energy =      -0.155162438123
+ -ecos  - energy =      -0.476946111954
+                 5     -426.3284563792  6.38D-04  3.60D-04      3.1
  Alternative 1
- -atmefc- energy =      -0.633034801253
- -elcefc- energy =       0.322596881260
- -efcefc- energy =       0.155218959997
+ -atmefc- energy =      -0.632849325698
+ -elcefc- energy =       0.322433897957
+ -efcefc- energy =       0.155207713871
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.155218959997
- -allefc- energy =      -0.310437919993     -0.310437919993
- -ecos  - energy =      -0.477815841257
+ -solnrg- energy =      -0.155207713871
+ -allefc- energy =      -0.310415427741     -0.310415427741
+ -ecos  - energy =      -0.477641611827
  Alternative 2
- -atmefc- energy =      -0.633034801253
- -elcefc- energy =       0.322596881260
- -allefc- energy =      -0.310437919993
- -solnrg- energy =      -0.155218959997
- -ecos  - energy =      -0.477815841257
-                 7     -426.3284537711  4.17D-05  2.55D-05     22.7
+ -atmefc- energy =      -0.632849325698
+ -elcefc- energy =       0.322433897957
+ -allefc- energy =      -0.310415427741
+ -solnrg- energy =      -0.155207713871
+ -ecos  - energy =      -0.477641611827
+                 6     -426.3284564697  1.62D-04  9.20D-05      3.4
+ Alternative 1
+ -atmefc- energy =      -0.633034785697
+ -elcefc- energy =       0.322596363136
+ -efcefc- energy =       0.155219211281
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.155219211281
+ -allefc- energy =      -0.310438422561     -0.310438422561
+ -ecos  - energy =      -0.477815574417
+ Alternative 2
+ -atmefc- energy =      -0.633034785697
+ -elcefc- energy =       0.322596363136
+ -allefc- energy =      -0.310438422561
+ -solnrg- energy =      -0.155219211281
+ -ecos  - energy =      -0.477815574417
+                 7     -426.3284564756  4.17D-05  2.55D-05      3.6
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -426.1938243804
-                 sol phase energy =      -426.3284537711
- (electrostatic) solvation energy =         0.1346293908 (   84.48 kcal/mol)
+                 gas phase energy =      -426.1938269957
+                 sol phase energy =      -426.3284564756
+ (electrostatic) solvation energy =         0.1346294798 (   84.48 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -426.328453771148
-      One-electron energy =   -969.113622922758
-      Two-electron energy =    353.462530373767
+         Total SCF energy =   -426.328456475565
+      One-electron energy =   -969.113622688058
+      Two-electron energy =    353.462527167810
  Nuclear repulsion energy =    189.800454619100
-             COSMO energy =     -0.477815841257
+             COSMO energy =     -0.477815574417
 
-        Time for solution =     22.2s
+        Time for solution =      3.2s
 
 
              Final eigenvalues
@@ -700,15 +713,15 @@ task scf gradient
                        -------------------------------------
 
  Vector   10  Occ=2.000000D+00  E=-1.350241D+00
-              MO Center= -1.5D-16,  1.4D-13,  4.1D-02, r^2= 1.2D+00
+              MO Center=  1.2D-16,  2.9D-13,  4.1D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.317591  2 O  s                 40      0.317591  3 O  s          
-    21      0.286039  2 O  s                 36      0.286039  3 O  s          
-    51      0.214430  4 C  s          
+    25      0.317583  2 O  s                 40      0.317583  3 O  s          
+    21      0.286041  2 O  s                 36      0.286041  3 O  s          
+    51      0.214429  4 C  s          
 
  Vector   11  Occ=2.000000D+00  E=-1.234381D+00
-              MO Center= -1.3D-16, -1.3D-13, -2.4D-02, r^2= 1.5D+00
+              MO Center=  1.1D-16, -2.9D-13, -2.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      0.402586  2 O  s                 40     -0.402586  3 O  s          
@@ -716,75 +729,75 @@ task scf gradient
     53     -0.178474  4 C  py                20     -0.156578  2 O  s          
     35      0.156578  3 O  s          
 
- Vector   12  Occ=2.000000D+00  E=-9.589723D-01
-              MO Center= -1.4D-16, -1.0D-13,  1.4D+00, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-9.589724D-01
+              MO Center= -7.1D-17,  5.5D-15,  1.4D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.326324  5 C  s                 66      0.316034  5 C  s          
-    54      0.230589  4 C  pz                51      0.213740  4 C  s          
+    70      0.326336  5 C  s                 66      0.316035  5 C  s          
+    54      0.230589  4 C  pz                51      0.213741  4 C  s          
     65     -0.175813  5 C  s          
 
- Vector   13  Occ=2.000000D+00  E=-6.987698D-01
-              MO Center=  3.8D-17,  1.1D-14,  8.0D-01, r^2= 3.0D+00
+ Vector   13  Occ=2.000000D+00  E=-6.987696D-01
+              MO Center= -1.4D-16,  1.2D-13,  8.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51     -0.259277  4 C  s                 25      0.238482  2 O  s          
-    40      0.238482  3 O  s                 23     -0.207481  2 O  py         
-    38      0.207481  3 O  py                55     -0.197213  4 C  s          
-    69      0.197384  5 C  pz         
+    51     -0.259277  4 C  s                 25      0.238485  2 O  s          
+    40      0.238485  3 O  s                 23     -0.207481  2 O  py         
+    38      0.207481  3 O  py                55     -0.197223  4 C  s          
+    69      0.197385  5 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-6.105004D-01
-              MO Center=  1.0D-16, -9.3D-12,  9.3D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-6.105008D-01
+              MO Center=  8.7D-17,  2.5D-12,  9.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.303992  4 C  pz                69     -0.282472  5 C  pz         
+    54      0.303990  4 C  pz                69     -0.282472  5 C  pz         
     23     -0.256622  2 O  py                38      0.256622  3 O  py         
     27     -0.181817  2 O  py                42      0.181817  3 O  py         
 
- Vector   15  Occ=2.000000D+00  E=-6.091097D-01
-              MO Center=  5.7D-16,  8.9D-12,  6.6D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-6.091094D-01
+              MO Center=  3.3D-16, -2.3D-12,  6.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     53      0.289285  4 C  py                24     -0.259862  2 O  pz         
     39      0.259862  3 O  pz                68      0.247024  5 C  py         
-    28     -0.181398  2 O  pz                43      0.181398  3 O  pz         
+    28     -0.181397  2 O  pz                43      0.181397  3 O  pz         
 
- Vector   16  Occ=2.000000D+00  E=-5.586169D-01
-              MO Center= -1.9D-16, -7.4D-14,  1.7D-01, r^2= 1.8D+00
+ Vector   16  Occ=2.000000D+00  E=-5.586167D-01
+              MO Center=  2.4D-16,  3.1D-13,  1.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      0.335721  2 O  px                37      0.335721  3 O  px         
     52      0.275301  4 C  px                26      0.244736  2 O  px         
     41      0.244736  3 O  px         
 
- Vector   17  Occ=2.000000D+00  E=-5.051859D-01
-              MO Center=  2.2D-16,  1.2D-13,  1.4D+00, r^2= 2.8D+00
+ Vector   17  Occ=2.000000D+00  E=-5.051858D-01
+              MO Center= -1.1D-16, -9.5D-14,  1.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     68      0.339788  5 C  py                80     -0.205024  6 H  s          
     82      0.205024  7 H  s                 53     -0.193932  4 C  py         
-    81     -0.186406  6 H  s                 83      0.186406  7 H  s          
+    81     -0.186410  6 H  s                 83      0.186410  7 H  s          
     24      0.170551  2 O  pz                39     -0.170551  3 O  pz         
     23      0.168429  2 O  py                38      0.168429  3 O  py         
 
- Vector   18  Occ=2.000000D+00  E=-4.658814D-01
-              MO Center=  1.8D-16,  1.2D-12,  2.3D-01, r^2= 2.3D+00
+ Vector   18  Occ=2.000000D+00  E=-4.658817D-01
+              MO Center= -6.5D-17, -7.4D-14,  2.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.365619  2 O  pz                39      0.365619  3 O  pz         
-    28      0.287913  2 O  pz                43      0.287913  3 O  pz         
-    69      0.235567  5 C  pz                54     -0.228603  4 C  pz         
-     6     -0.189356  1 Mg s          
+    28      0.287918  2 O  pz                43      0.287918  3 O  pz         
+    69      0.235569  5 C  pz                54     -0.228604  4 C  pz         
+     6     -0.189343  1 Mg s          
 
- Vector   19  Occ=2.000000D+00  E=-4.271628D-01
-              MO Center=  9.1D-15,  1.1D-13, -1.2D-01, r^2= 1.9D+00
+ Vector   19  Occ=2.000000D+00  E=-4.271626D-01
+              MO Center= -3.9D-16, -2.4D-13, -1.2D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      0.436342  2 O  px                37     -0.436342  3 O  px         
     26      0.375587  2 O  px                41     -0.375587  3 O  px         
 
- Vector   20  Occ=2.000000D+00  E=-4.260658D-01
-              MO Center= -9.1D-15, -8.9D-13, -2.0D-02, r^2= 2.2D+00
+ Vector   20  Occ=2.000000D+00  E=-4.260656D-01
+              MO Center= -7.8D-16, -1.9D-13, -2.0D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.370055  2 O  py                38      0.370055  3 O  py         
@@ -792,119 +805,119 @@ task scf gradient
     24     -0.251247  2 O  pz                39      0.251247  3 O  pz         
     28     -0.200502  2 O  pz                43      0.200502  3 O  pz         
 
- Vector   21  Occ=2.000000D+00  E=-2.870438D-01
-              MO Center=  2.5D-16, -3.5D-14,  1.3D+00, r^2= 2.1D+00
+ Vector   21  Occ=2.000000D+00  E=-2.870435D-01
+              MO Center= -3.6D-17, -6.2D-14,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    71      0.439718  5 C  px                67      0.422916  5 C  px         
+    71      0.439719  5 C  px                67      0.422915  5 C  px         
     52      0.220786  4 C  px                22     -0.208573  2 O  px         
     37     -0.208573  3 O  px                26     -0.197058  2 O  px         
     41     -0.197058  3 O  px         
 
- Vector   22  Occ=0.000000D+00  E= 6.233972D-02
-              MO Center= -1.2D-14, -4.3D-14, -2.7D+00, r^2= 5.3D+00
+ Vector   22  Occ=0.000000D+00  E= 6.233976D-02
+              MO Center=  1.4D-15, -4.6D-14, -2.7D+00, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.154461  1 Mg s                 13     -0.429082  1 Mg pz         
+    10      1.154467  1 Mg s                 13     -0.429078  1 Mg pz         
      2     -0.184166  1 Mg s          
 
  Vector   23  Occ=0.000000D+00  E= 1.054134D-01
-              MO Center=  1.4D-14, -9.4D-16, -1.7D+00, r^2= 9.3D+00
+              MO Center=  2.6D-15,  6.0D-15, -1.7D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.133710  1 Mg px                56     -0.155973  4 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 1.167009D-01
-              MO Center= -1.3D-16,  3.1D-14, -1.8D+00, r^2= 9.7D+00
+ Vector   24  Occ=0.000000D+00  E= 1.167008D-01
+              MO Center= -3.0D-17, -1.0D-13, -1.8D+00, r^2= 9.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.221243  1 Mg py                 8     -0.216974  1 Mg py         
+    12      1.221243  1 Mg py                 8     -0.216972  1 Mg py         
 
- Vector   25  Occ=0.000000D+00  E= 1.386862D-01
-              MO Center=  5.8D-16, -6.8D-14, -8.1D-01, r^2= 1.0D+01
+ Vector   25  Occ=0.000000D+00  E= 1.386858D-01
+              MO Center= -4.9D-15,  1.6D-13, -8.1D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.378809  1 Mg pz                10      1.114236  1 Mg s          
-    55     -0.483806  4 C  s                  6     -0.436514  1 Mg s          
-    70     -0.319859  5 C  s                  9     -0.271231  1 Mg pz         
-    25     -0.226847  2 O  s                 40     -0.226847  3 O  s          
-    58      0.170342  4 C  pz         
+    13      1.378804  1 Mg pz                10      1.114237  1 Mg s          
+    55     -0.483765  4 C  s                  6     -0.436510  1 Mg s          
+    70     -0.319919  5 C  s                  9     -0.271206  1 Mg pz         
+    25     -0.226852  2 O  s                 40     -0.226852  3 O  s          
+    58      0.170390  4 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.757001D-01
-              MO Center=  5.9D-14, -2.7D-14, -2.4D+00, r^2= 4.9D+00
+ Vector   26  Occ=0.000000D+00  E= 2.756984D-01
+              MO Center=  4.2D-14,  1.7D-13, -2.4D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10     -1.492207  1 Mg s                  6      1.448818  1 Mg s          
-     9     -0.671526  1 Mg pz                13      0.368870  1 Mg pz         
-    14      0.202042  1 Mg dxx               58     -0.192845  4 C  pz         
+    10     -1.492205  1 Mg s                  6      1.448835  1 Mg s          
+     9     -0.671511  1 Mg pz                13      0.368869  1 Mg pz         
+    14      0.202036  1 Mg dxx               58     -0.192849  4 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 2.764933D-01
-              MO Center= -6.4D-14, -1.8D-14,  9.9D-01, r^2= 2.4D+00
+ Vector   27  Occ=0.000000D+00  E= 2.764934D-01
+              MO Center= -4.0D-14,  6.9D-15,  9.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.840963  4 C  px                71     -0.701310  5 C  px         
+    56      0.840963  4 C  px                71     -0.701311  5 C  px         
     52      0.488357  4 C  px                26     -0.301553  2 O  px         
     41     -0.301553  3 O  px                67     -0.241120  5 C  px         
-     7     -0.193687  1 Mg px                22     -0.189407  2 O  px         
-    37     -0.189407  3 O  px                11      0.158129  1 Mg px         
+     7     -0.193686  1 Mg px                22     -0.189407  2 O  px         
+    37     -0.189407  3 O  px                11      0.158128  1 Mg px         
 
- Vector   28  Occ=0.000000D+00  E= 3.220643D-01
-              MO Center= -1.0D-15,  1.4D-11,  2.5D+00, r^2= 3.8D+00
+ Vector   28  Occ=0.000000D+00  E= 3.220626D-01
+              MO Center=  3.7D-16,  5.4D-12,  2.5D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      2.079954  5 C  s                 81     -1.570286  6 H  s          
-    83     -1.570286  7 H  s                 73      0.870767  5 C  pz         
-    13      0.223400  1 Mg pz                69      0.209850  5 C  pz         
-    55      0.163691  4 C  s          
+    70      2.079618  5 C  s                 81     -1.570298  6 H  s          
+    83     -1.570298  7 H  s                 73      0.870961  5 C  pz         
+    13      0.223406  1 Mg pz                69      0.209850  5 C  pz         
+    55      0.163832  4 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 3.343800D-01
-              MO Center=  5.9D-16, -1.3D-11,  2.0D+00, r^2= 5.2D+00
+ Vector   29  Occ=0.000000D+00  E= 3.343748D-01
+              MO Center=  7.7D-16, -5.1D-12,  2.0D+00, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    81      1.693497  6 H  s                 83     -1.693497  7 H  s          
-    72      1.652390  5 C  py                 8      0.504829  1 Mg py         
-    12     -0.292562  1 Mg py                57     -0.293481  4 C  py         
-    68      0.284261  5 C  py                53      0.167818  4 C  py         
+    81      1.693563  6 H  s                 83     -1.693563  7 H  s          
+    72      1.652488  5 C  py                 8      0.504774  1 Mg py         
+    12     -0.292532  1 Mg py                57     -0.293579  4 C  py         
+    68      0.284260  5 C  py                53      0.167811  4 C  py         
 
  Vector   30  Occ=0.000000D+00  E= 3.578544D-01
-              MO Center= -3.3D-15,  5.1D-15, -1.6D+00, r^2= 4.3D+00
+              MO Center= -7.6D-16,  6.7D-15, -1.6D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.408427  1 Mg px                11     -0.823107  1 Mg px         
-     3     -0.271530  1 Mg px                16     -0.190727  1 Mg dxz        
+     3     -0.271530  1 Mg px                16     -0.190728  1 Mg dxz        
 
- Vector   31  Occ=0.000000D+00  E= 3.997472D-01
-              MO Center= -1.1D-15, -2.6D-13, -1.4D+00, r^2= 6.2D+00
+ Vector   31  Occ=0.000000D+00  E= 3.997462D-01
+              MO Center= -7.2D-18, -1.1D-13, -1.4D+00, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.274654  1 Mg py                72     -0.791122  5 C  py         
-    12     -0.762097  1 Mg py                81     -0.763758  6 H  s          
-    83      0.763758  7 H  s                 18     -0.639364  1 Mg dyz        
-    57      0.423167  4 C  py                25      0.261096  2 O  s          
-    40     -0.261096  3 O  s                  4     -0.224590  1 Mg py         
+     8      1.274674  1 Mg py                72     -0.791093  5 C  py         
+    12     -0.762110  1 Mg py                81     -0.763714  6 H  s          
+    83      0.763714  7 H  s                 18     -0.639359  1 Mg dyz        
+    57      0.423196  4 C  py                25      0.261124  2 O  s          
+    40     -0.261124  3 O  s                  4     -0.224593  1 Mg py         
 
- Vector   32  Occ=0.000000D+00  E= 4.629756D-01
-              MO Center=  2.8D-15, -3.6D-14, -1.4D+00, r^2= 4.4D+00
+ Vector   32  Occ=0.000000D+00  E= 4.629772D-01
+              MO Center=  2.4D-15,  4.2D-14, -1.4D+00, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.014798  1 Mg pz                55      0.976321  4 C  s          
-    14      0.731249  1 Mg dxx               13     -0.710779  1 Mg pz         
-    70     -0.707507  5 C  s                  6      0.655840  1 Mg s          
-    10     -0.598227  1 Mg s                 19     -0.427345  1 Mg dzz        
-    73      0.368067  5 C  pz                25     -0.193783  2 O  s          
+     9      1.014758  1 Mg pz                55      0.975854  4 C  s          
+    14      0.731267  1 Mg dxx               13     -0.710778  1 Mg pz         
+    70     -0.707149  5 C  s                  6      0.655806  1 Mg s          
+    10     -0.598209  1 Mg s                 19     -0.427379  1 Mg dzz        
+    73      0.367766  5 C  pz                25     -0.193727  2 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 4.951408D-01
-              MO Center=  1.2D-16,  2.8D-14,  1.6D+00, r^2= 4.0D+00
+ Vector   33  Occ=0.000000D+00  E= 4.951404D-01
+              MO Center=  5.8D-16,  3.6D-13,  1.6D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      4.271442  4 C  s                 70     -2.939273  5 C  s          
-    73      2.650406  5 C  pz                58      1.693555  4 C  pz         
-    25     -0.579827  2 O  s                 40     -0.579827  3 O  s          
-    27     -0.297658  2 O  py                42      0.297658  3 O  py         
-    17      0.290060  1 Mg dyy               28     -0.270921  2 O  pz         
+    55      4.271542  4 C  s                 70     -2.939530  5 C  s          
+    73      2.650557  5 C  pz                58      1.693779  4 C  pz         
+    25     -0.579731  2 O  s                 40     -0.579731  3 O  s          
+    27     -0.297611  2 O  py                42      0.297611  3 O  py         
+    17      0.290016  1 Mg dyy               28     -0.270920  2 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 5.280144D-01
-              MO Center= -1.9D-15, -5.9D-15, -1.6D+00, r^2= 2.8D+00
+ Vector   34  Occ=0.000000D+00  E= 5.280143D-01
+              MO Center= -1.9D-15, -1.1D-14, -1.6D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      1.839351  1 Mg dxy               26      0.183257  2 O  px         
@@ -941,16 +954,19 @@ task scf gradient
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     42.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000
+     1   1 0 0      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1     -5.369580      0.000000      0.000000
+     1   0 0 1     -5.369584      0.000000      0.000000
 
-     2   2 0 0    -22.490880      0.000000      0.000000
+     2   2 0 0    -22.490884      0.000000      0.000000
      2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -29.379935      0.000000     77.702320
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0    -29.379941      0.000000     77.702320
      2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2     -8.213930      0.000000    243.895748
+     2   0 0 2     -8.213902      0.000000    243.895748
+
+
+ Parallel integral file used      69 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -969,67 +985,67 @@ nuclear repulsion gradient
      0.000000    -1.659115    -1.746625
 
 weighted density gradient  
-    -0.000000    -0.000000     0.010582
-     0.000000     0.237792     0.129579
-    -0.000000    -0.237792     0.129579
-    -0.000000    -0.000000     0.076962
-    -0.000000     0.000000    -0.181176
-     0.000000     0.163417    -0.082763
-     0.000000    -0.163417    -0.082763
+     0.000000     0.000000     0.010565
+    -0.000000     0.237796     0.129581
+     0.000000    -0.237796     0.129581
+     0.000000     0.000000     0.076931
+    -0.000000     0.000000    -0.181131
+    -0.000000     0.163415    -0.082764
+     0.000000    -0.163415    -0.082764
 
 kinetic energy gradient  
-     0.000000     0.000000   -34.520096
-    -0.000000   -32.467587    -1.628486
-     0.000000    32.467587    -1.628486
-     0.000000     0.000000     5.818025
-     0.000000    -0.000000    23.772781
-    -0.000000    -4.767362     4.093131
-     0.000000     4.767362     4.093131
+    -0.000000    -0.000000   -34.520251
+     0.000000   -32.467553    -1.628475
+    -0.000000    32.467553    -1.628475
+     0.000000     0.000000     5.818673
+     0.000000    -0.000000    23.772241
+     0.000000    -4.767336     4.093143
+    -0.000000     4.767336     4.093143
 
 2-electron gradient  
-    -0.000000    -0.000000    15.740578
-     0.000000    16.430580     1.129523
-    -0.000000   -16.430580     1.129523
-    -0.000000    -0.000000     0.107507
-    -0.000000     0.000000   -13.558933
-     0.000000     2.961326    -2.274099
-    -0.000000    -2.961326    -2.274099
+     0.000000     0.000000    15.740758
+    -0.000000    16.430539     1.129497
+     0.000000   -16.430539     1.129497
+    -0.000000    -0.000000     0.106889
+    -0.000000     0.000000   -13.558432
+    -0.000000     2.961297    -2.274104
+     0.000000    -2.961297    -2.274104
 
 nuclear-cosmo charge gradient  
-     0.000000    -0.000000    -0.532309
-    -0.000000     0.244363     0.302046
-    -0.000000    -0.244363     0.302046
+    -0.000000    -0.000000    -0.532310
+     0.000000     0.244363     0.302046
+     0.000000    -0.244363     0.302046
     -0.000000    -0.000000     0.126623
-     0.000000    -0.000000    -0.194275
-     0.000000     0.002616    -0.002065
-    -0.000000    -0.002616    -0.002065
+     0.000000     0.000000    -0.194275
+    -0.000000     0.002616    -0.002066
+    -0.000000    -0.002616    -0.002066
 
 electron-cosmo charge gradient  
-    -0.000000     0.000000     0.609793
-     0.000000    -0.238461    -0.350054
-     0.000000     0.238461    -0.350054
-     0.000000     0.000000    -0.134863
-    -0.000000    -0.000000     0.204101
-    -0.000000    -0.018270     0.010539
-     0.000000     0.018270     0.010539
+     0.000000     0.000000     0.609793
+    -0.000000    -0.238460    -0.350054
+    -0.000000     0.238460    -0.350054
+     0.000000     0.000000    -0.134861
+    -0.000000    -0.000000     0.204097
+     0.000000    -0.018270     0.010539
+    -0.000000     0.018270     0.010539
 
 cosmo charge-cosmo charge gradient  
-    -0.000000     0.000000    -0.017904
-     0.000000    -0.002268     0.008788
-     0.000000     0.002268     0.008788
+     0.000000     0.000000    -0.017904
+    -0.000000    -0.002268     0.008788
+    -0.000000     0.002268     0.008788
     -0.000000    -0.000000     0.001724
      0.000000    -0.000000    -0.001408
-     0.000000    -0.000008     0.000006
-    -0.000000     0.000008     0.000006
+    -0.000000    -0.000008     0.000006
+     0.000000     0.000008     0.000006
 
 total RHF gradient
-     0.000000    -0.000000     0.056890
-    -0.000000    -0.008798    -0.034458
-    -0.000000     0.008798    -0.034458
-     0.000000     0.000000     0.032891
-     0.000000     0.000000    -0.017111
-     0.000000     0.000835    -0.001877
-    -0.000000    -0.000835    -0.001877
+    -0.000000    -0.000000     0.056898
+    -0.000000    -0.008801    -0.034470
+     0.000000     0.008801    -0.034470
+    -0.000000    -0.000000     0.032893
+    -0.000000    -0.000000    -0.017109
+     0.000000     0.000830    -0.001871
+     0.000000    -0.000830    -0.001871
 
 
 
@@ -1037,23 +1053,23 @@ total RHF gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 mg      0.000000   0.000000  -2.966741    0.000000  -0.000000   0.056890
-   2 o       0.000000  -2.114790  -0.224240   -0.000000  -0.008798  -0.034458
-   3 o       0.000000   2.114790  -0.224240   -0.000000   0.008798  -0.034458
-   4 c       0.000000   0.000000   1.218908    0.000000   0.000000   0.032891
-   5 c       0.000000   0.000000   3.729953    0.000000   0.000000  -0.017111
-   6 h       0.000000  -1.752848   4.747782    0.000000   0.000835  -0.001877
-   7 h       0.000000   1.752848   4.747782   -0.000000  -0.000835  -0.001877
+   1 mg      0.000000   0.000000  -2.966741   -0.000000  -0.000000   0.056898
+   2 o       0.000000  -2.114790  -0.224240   -0.000000  -0.008801  -0.034470
+   3 o       0.000000   2.114790  -0.224240    0.000000   0.008801  -0.034470
+   4 c       0.000000   0.000000   1.218908   -0.000000  -0.000000   0.032893
+   5 c       0.000000   0.000000   3.729953   -0.000000  -0.000000  -0.017109
+   6 h       0.000000  -1.752848   4.747782    0.000000   0.000830  -0.001871
+   7 h       0.000000   1.752848   4.747782    0.000000  -0.000830  -0.001871
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.03   |       2.36   |
+                 |  CPU   |       0.05   |       3.37   |
                  ----------------------------------------
-                 |  WALL  |       0.03   |       2.36   |
+                 |  WALL  |       0.05   |       3.37   |
                  ----------------------------------------
 
- Task  times  cpu:       25.1s     wall:       25.1s
+ Task  times  cpu:        7.1s     wall:        7.1s
 
 
                                 NWChem Input Module
@@ -1065,17 +1081,6 @@ total RHF gradient
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  844      844     8.06e+04 4512     7856        0        0     2135     
-number of processes/call 8.16e+13 7.95e+14 3.51e+14 0.00e+00 0.00e+00
-bytes total:             4.47e+07 2.17e+07 7.89e+06 0.00e+00 0.00e+00 1.71e+04
-bytes remote:            4.73e+06 5.52e+05 7.17e+05 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 595768 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1084,11 +1089,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        20	        31
+	maximum number of blocks	        21	        31
 	current total bytes		         0	         0
-	maximum total bytes		     80136	  32932328
-	maximum total K-bytes		        81	     32933
-	maximum total M-bytes		         1	        33
+	maximum total bytes		  50891408	  32932312
+	maximum total K-bytes		     50892	     32933
+	maximum total M-bytes		        51	        33
 
 
                                      CITATION
@@ -1124,24 +1129,24 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       25.2s     wall:       25.2s
+ Total times  cpu:        7.2s     wall:        7.2s
diff --git a/QA/tests/cosmo_h2o/cosmo_h2o.out b/QA/tests/cosmo_h2o/cosmo_h2o.out
index 65cf6137b3..6e9377d0ff 100644
--- a/QA/tests/cosmo_h2o/cosmo_h2o.out
+++ b/QA/tests/cosmo_h2o/cosmo_h2o.out
@@ -1,5 +1,5 @@
- argument  1 = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw
- 
+ argument  1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -32,26 +32,26 @@ task scf energy
 
                                          
                                          
- 
- 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
- 
- 
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
+
                               Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -68,20 +68,20 @@ task scf energy
            ---------------
 
     hostname        = durian
-    program         = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
-    date            = Fri Oct 14 09:23:33 2022
+    program         = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
+    date            = Wed Aug  9 15:56:58 2023
 
-    compiled        = Fri_Oct_14_09:23:25_2022
-    source          = /home/edo/nwchem/nwchem.oct
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-2075-g1766b18b9d
-    ga revision     = 5.8.1
+    compiled        = Wed_Aug_09_15:56:44_2023
+    source          = /data/edo/nwchem/nwchemgit/
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
+    ga revision     = 5.8.0
     use scalapack   = T
-    input           = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw
+    input           = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw
     prefix          = cosmo_h2o_dat.
     data base       = ./cosmo_h2o_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        3
     time left       =     -1s
 
 
@@ -89,27 +89,27 @@ task scf energy
            Memory information
            ------------------
 
-    heap     =  283637706 doubles =   2164.0 Mbytes
-    stack    =  283637709 doubles =   2164.0 Mbytes
-    global   =  162078691 doubles =   1236.6 Mbytes (distinct from heap & stack)
-    total    =  729354106 doubles =   5564.5 Mbytes
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                         h2o
                                         ---
 
@@ -120,47 +120,27 @@ task scf energy
           ------
           auto-z
           ------
-  nzvar                        3
-  ndim                         9
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
-              1        2        3        4        5        6      
-    1    2.0000  -1.0167   0.0000   0.0000   0.0000   0.0000
-    2   -0.2687  -1.0167   0.0000   0.0000   0.0000   0.0000
-    3   -1.0167   5.0550   0.0000   0.0000   0.0000   0.0000
-    4   -0.2687   0.0000   0.0000   0.0000   0.0000   0.0000
-    5    2.0000   0.0000   0.0000   0.0000   0.0000   0.0000
-    6   -1.0167   0.0000   0.0000   0.0000   0.0000   0.0000
-  no constraints, skipping     0.000000000000000     
-  nzvar                        3
-  ndim                         9
 
-              1        2        3        4        5        6      
-    1    2.0000  -1.0167   0.0000   0.0000   0.0000   0.0000
-    2   -0.2687  -1.0167   0.0000   0.0000   0.0000   0.0000
-    3   -1.0167   5.0550   0.0000   0.0000   0.0000   0.0000
-    4   -0.2687   0.0000   0.0000   0.0000   0.0000   0.0000
-    5    2.0000   0.0000   0.0000   0.0000   0.0000   0.0000
-    6   -1.0167   0.0000   0.0000   0.0000   0.0000   0.0000
-  no constraints, skipping     0.000000000000000     
- 
- 
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 o                    8.0000     0.00000000     0.00000000    -0.04860203
     2 h                    1.0000     0.75456554     0.00000000     0.52430107
     3 h                    1.0000    -0.75456554     0.00000000     0.52430107
- 
+
       Atomic Mass 
       ----------- 
- 
+
       o                 15.994910
       h                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       9.2874668371
 
@@ -169,21 +149,21 @@ task scf energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     1.2468145009
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       0.94741
     2 Stretch                  1     3                       0.94741
     3 Bend                     2     1     3               105.58490
- 
- 
+
+
             XYZ format geometry
             -------------------
      3
@@ -191,7 +171,7 @@ task scf energy
  o                     0.00000000     0.00000000    -0.04860203
  h                     0.75456554     0.00000000     0.52430107
  h                    -0.75456554     0.00000000     0.52430107
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -229,21 +209,21 @@ task scf energy
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   h (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -251,11 +231,11 @@ task scf energy
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
   3 P  1.10000000E+00  1.000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -266,19 +246,19 @@ task scf energy
  h                          6-31g**                  3        5   2s1p
 
 
- 
+ in cosmo_initialize ...
+
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -315,11 +295,11 @@ task scf energy
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
                                         h2o
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    25
@@ -342,17 +322,15 @@ task scf energy
  h                          6-31g**                  3        5   2s1p
 
 
-  max2e                      1296
-  mem2                     54080
 
- Forming initial guess at       2.1s
+ Forming initial guess at       0.1s
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.75081731
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -361,9 +339,9 @@ task scf energy
  2-e energy   =      36.655964
  HOMO         =      -0.474852
  LUMO         =       0.117559
- 
 
- Starting SCF solution at       2.2s
+
+ Starting SCF solution at       0.1s
 
 
 
@@ -377,42 +355,54 @@ task scf energy
 
      COSMO gas phase
 
+ #quartets = 3.081D+03 #integrals = 2.937D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./cosmo_h2o_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   =  96736
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -75.9892268445  8.38D-01  3.47D-01      0.8
-                 2      -76.0214334272  1.75D-01  9.15D-02      1.0
-                 3      -76.0235574624  1.41D-02  7.51D-03      1.2
-                 4      -76.0235721772  1.96D-04  7.59D-05      1.4
-                 5      -76.0235721797  7.16D-06  3.64D-06      1.6
+                 1      -75.9892268445  8.38D-01  3.47D-01      0.3
+                 2      -76.0214334273  1.75D-01  9.15D-02      0.3
+                 3      -76.0235574625  1.41D-02  7.51D-03      0.3
+                 4      -76.0235721772  1.96D-04  7.59D-05      0.4
+                 5      -76.0235721798  7.16D-06  3.64D-06      0.4
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -76.0400465994  1.54D-01  6.86D-02      1.6
-                 2      -76.0426135645  2.90D-02  1.60D-02      1.8
-                 3      -76.0427427664  5.05D-03  2.49D-03      2.1
-                 4      -76.0427453653  7.90D-04  3.91D-04      2.4
-                 5      -76.0427454269  1.23D-04  6.13D-05      2.7
-                 6      -76.0427454284  1.94D-05  9.38D-06      2.9
+                 1      -76.0400455079  1.54D-01  6.86D-02      0.4
+                 2      -76.0426121158  2.90D-02  1.60D-02      0.4
+                 3      -76.0427412902  5.05D-03  2.49D-03      0.4
+                 4      -76.0427438882  7.90D-04  3.91D-04      0.5
+                 5      -76.0427439498  1.23D-04  6.13D-05      0.5
+                 6      -76.0427439513  1.94D-05  9.38D-06      0.5
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -76.0235721797
-                 sol phase energy =       -76.0427454284
- (electrostatic) solvation energy =         0.0191732487 (   12.03 kcal/mol)
+                 gas phase energy =       -76.0235721798
+                 sol phase energy =       -76.0427439513
+ (electrostatic) solvation energy =         0.0191717715 (   12.03 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -76.042745428434
-      One-electron energy =   -123.585519625103
-      Two-electron energy =     38.056111968950
+         Total SCF energy =    -76.042743951305
+      One-electron energy =   -123.585495564009
+      Two-electron energy =     38.056104668153
  Nuclear repulsion energy =      9.287466837077
-             COSMO energy =      0.199195390642
+             COSMO energy =      0.199180107474
 
-        Time for solution =      2.2s
+        Time for solution =      0.4s
 
 
              Final eigenvalues
@@ -434,122 +424,122 @@ task scf energy
    13    1.4120
    14    1.7968
    15    1.8125
- 
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
- Vector    2  Occ=2.000000D+00  E=-1.352713D+00
-              MO Center= -8.2D-16,  2.0D-17,  1.1D-01, r^2= 5.0D-01
+
+ Vector    2  Occ=2.000000D+00  E=-1.352712D+00
+              MO Center=  1.9D-16, -3.8D-17,  1.1D-01, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.472002  1 O  s                  6      0.433840  1 O  s          
+     2      0.472002  1 O  s                  6      0.433839  1 O  s          
      1     -0.212229  1 O  s          
- 
- Vector    3  Occ=2.000000D+00  E=-7.158332D-01
-              MO Center= -3.0D-16,  2.3D-17,  1.5D-01, r^2= 7.4D-01
+
+ Vector    3  Occ=2.000000D+00  E=-7.158327D-01
+              MO Center=  9.5D-16, -5.1D-18,  1.5D-01, r^2= 7.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.511141  1 O  px                 7      0.295741  1 O  px         
+     3      0.511141  1 O  px                 7      0.295739  1 O  px         
     16      0.234072  2 H  s                 21     -0.234072  3 H  s          
- 
- Vector    4  Occ=2.000000D+00  E=-5.880384D-01
-              MO Center= -3.4D-16,  7.4D-18, -1.2D-01, r^2= 6.7D-01
+
+ Vector    4  Occ=2.000000D+00  E=-5.880368D-01
+              MO Center= -6.9D-16, -2.7D-17, -1.2D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.560786  1 O  pz                 9      0.411264  1 O  pz         
-     6     -0.310059  1 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-5.141592D-01
-              MO Center= -4.4D-17, -8.2D-17, -2.9D-02, r^2= 6.1D-01
+     5      0.560786  1 O  pz                 9      0.411263  1 O  pz         
+     6     -0.310061  1 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-5.141579D-01
+              MO Center= -6.8D-17,  1.0D-16, -2.9D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.630959  1 O  py                 8      0.510022  1 O  py         
- 
- Vector    6  Occ=0.000000D+00  E= 2.368405D-01
-              MO Center=  5.9D-14,  1.4D-17,  7.1D-01, r^2= 2.6D+00
+     4      0.630959  1 O  py                 8      0.510021  1 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 2.368388D-01
+              MO Center=  9.2D-14,  2.3D-17,  7.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.392002  1 O  s                 17     -1.045533  2 H  s          
-    22     -1.045533  3 H  s                  9      0.500024  1 O  pz         
-     5      0.187091  1 O  pz         
- 
- Vector    7  Occ=0.000000D+00  E= 3.321017D-01
-              MO Center= -4.5D-14, -1.5D-20,  6.9D-01, r^2= 2.8D+00
+     6      1.392007  1 O  s                 17     -1.045534  2 H  s          
+    22     -1.045534  3 H  s                  9      0.500025  1 O  pz         
+     5      0.187093  1 O  pz         
+
+ Vector    7  Occ=0.000000D+00  E= 3.320998D-01
+              MO Center= -7.9D-14, -4.0D-19,  6.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.422440  2 H  s                 22     -1.422440  3 H  s          
-     7     -0.847991  1 O  px                 3     -0.324946  1 O  px         
- 
+    17      1.422441  2 H  s                 22     -1.422441  3 H  s          
+     7     -0.847992  1 O  px                 3     -0.324946  1 O  px         
+
  Vector    8  Occ=0.000000D+00  E= 1.011688D+00
-              MO Center= -1.7D-15,  2.6D-17,  1.9D-01, r^2= 1.5D+00
+              MO Center=  2.0D-14, -1.6D-17,  1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.774140  2 H  s                 21     -0.774140  3 H  s          
-    17     -0.551931  2 H  s                 22      0.551931  3 H  s          
-     7     -0.472768  1 O  px                12      0.473756  1 O  dxz        
- 
- Vector    9  Occ=0.000000D+00  E= 1.074478D+00
-              MO Center=  7.2D-15,  4.6D-16, -3.3D-01, r^2= 1.2D+00
+    17     -0.551934  2 H  s                 22      0.551934  3 H  s          
+     7     -0.472761  1 O  px                12      0.473756  1 O  dxz        
+
+ Vector    9  Occ=0.000000D+00  E= 1.074480D+00
+              MO Center=  1.4D-14, -4.4D-16, -3.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.922917  1 O  s                  5      0.783538  1 O  pz         
-     9     -0.772611  1 O  pz                 2     -0.471655  1 O  s          
-    10     -0.418745  1 O  dxx               15     -0.274146  1 O  dzz        
-    16     -0.234416  2 H  s                 21     -0.234416  3 H  s          
-    17      0.181118  2 H  s                 22      0.181118  3 H  s          
- 
+     6      0.922866  1 O  s                  5      0.783534  1 O  pz         
+     9     -0.772601  1 O  pz                 2     -0.471628  1 O  s          
+    10     -0.418743  1 O  dxx               15     -0.274139  1 O  dzz        
+    16     -0.234437  2 H  s                 21     -0.234437  3 H  s          
+    17      0.181140  2 H  s                 22      0.181140  3 H  s          
+
  Vector   10  Occ=0.000000D+00  E= 1.122583D+00
-              MO Center=  2.1D-14, -2.3D-16,  3.1D-01, r^2= 1.6D+00
+              MO Center= -2.0D-14,  1.6D-16,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.347485  1 O  s                  2     -0.770193  1 O  s          
-    16      0.698779  2 H  s                 21      0.698779  3 H  s          
-    17     -0.612168  2 H  s                 22     -0.612168  3 H  s          
-     9     -0.409667  1 O  pz                13     -0.376831  1 O  dyy        
-    15     -0.205572  1 O  dzz        
- 
- Vector   11  Occ=0.000000D+00  E= 1.147036D+00
-              MO Center=  2.5D-16,  7.8D-16, -5.4D-02, r^2= 1.1D+00
+     6      1.347513  1 O  s                  2     -0.770208  1 O  s          
+    16      0.698772  2 H  s                 21      0.698772  3 H  s          
+    17     -0.612161  2 H  s                 22     -0.612161  3 H  s          
+     9     -0.409692  1 O  pz                13     -0.376834  1 O  dyy        
+    15     -0.205581  1 O  dzz        
+
+ Vector   11  Occ=0.000000D+00  E= 1.147038D+00
+              MO Center=  2.5D-16, -8.1D-16, -5.4D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8     -1.042924  1 O  py                 4      0.966835  1 O  py         
- 
- Vector   12  Occ=0.000000D+00  E= 1.284829D+00
-              MO Center=  2.3D-14, -9.6D-17,  2.8D-02, r^2= 1.6D+00
+
+ Vector   12  Occ=0.000000D+00  E= 1.284830D+00
+              MO Center=  8.4D-15, -1.0D-16,  2.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.778658  1 O  px                17     -1.029092  2 H  s          
-    22      1.029092  3 H  s                  3     -0.877218  1 O  px         
-    12      0.304936  1 O  dxz               18      0.178825  2 H  px         
+     7      1.778659  1 O  px                17     -1.029088  2 H  s          
+    22      1.029088  3 H  s                  3     -0.877218  1 O  px         
+    12      0.304934  1 O  dxz               18      0.178825  2 H  px         
     23      0.178825  3 H  px         
- 
+
  Vector   13  Occ=0.000000D+00  E= 1.411976D+00
-              MO Center= -5.9D-14, -1.1D-15,  4.7D-01, r^2= 1.4D+00
+              MO Center= -3.4D-14,  1.0D-15,  4.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.569532  1 O  s                  2     -1.391558  1 O  s          
-     9      1.096136  1 O  pz                17     -0.808816  2 H  s          
-    22     -0.808816  3 H  s                 10     -0.586864  1 O  dxx        
-     5     -0.434937  1 O  pz                15     -0.350641  1 O  dzz        
-    16     -0.322450  2 H  s                 21     -0.322450  3 H  s          
- 
+     6      3.569534  1 O  s                  2     -1.391559  1 O  s          
+     9      1.096134  1 O  pz                17     -0.808815  2 H  s          
+    22     -0.808815  3 H  s                 10     -0.586864  1 O  dxx        
+     5     -0.434936  1 O  pz                15     -0.350641  1 O  dzz        
+    16     -0.322451  2 H  s                 21     -0.322451  3 H  s          
+
  Vector   14  Occ=0.000000D+00  E= 1.796830D+00
-              MO Center= -4.7D-17, -1.8D-16,  1.8D-01, r^2= 7.6D-01
+              MO Center=  1.3D-15,  1.1D-16,  1.8D-01, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.181045  1 O  dxy               19      0.342597  2 H  py         
-    24     -0.342597  3 H  py         
- 
- Vector   15  Occ=0.000000D+00  E= 1.812538D+00
-              MO Center= -8.6D-16,  1.6D-17,  5.3D-02, r^2= 8.1D-01
+    11      1.181043  1 O  dxy               19      0.342598  2 H  py         
+    24     -0.342598  3 H  py         
+
+ Vector   15  Occ=0.000000D+00  E= 1.812540D+00
+              MO Center=  5.4D-16, -4.6D-17,  5.3D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15     -0.793915  1 O  dzz                6      0.788856  1 O  s          
-     9      0.441205  1 O  pz                13      0.278397  1 O  dyy        
-     2     -0.272959  1 O  s                 20     -0.254518  2 H  pz         
-    25     -0.254518  3 H  pz                10      0.248902  1 O  dxx        
-    16     -0.217575  2 H  s                 21     -0.217575  3 H  s          
- 
+    15     -0.793914  1 O  dzz                6      0.788859  1 O  s          
+     9      0.441208  1 O  pz                13      0.278397  1 O  dyy        
+     2     -0.272960  1 O  s                 20     -0.254519  2 H  pz         
+    25     -0.254519  3 H  pz                10      0.248901  1 O  dxx        
+    16     -0.217576  2 H  s                 21     -0.217576  3 H  s          
+
 
  center of mass
  --------------
@@ -560,7 +550,7 @@ task scf energy
            2.098117097590           0.000000000000           0.000000000000
            0.000000000000           6.196445222521           0.000000000000
            0.000000000000           0.000000000000           4.098328124931
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -569,33 +559,36 @@ task scf energy
     1 O    8     8.78   2.00  0.88  2.91  0.90  2.06  0.03
     2 H    1     0.61   0.47  0.10  0.04
     3 H    1     0.61   0.47  0.10  0.04
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     10.000000
- 
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1      1.018221      0.000000      1.246815
- 
-     2   2 0 0     -2.857269      0.000000      4.066508
+
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1      1.018208      0.000000      1.246815
+
+     2   2 0 0     -2.857282      0.000000      4.066508
      2   1 1 0     -0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -5.337293      0.000000      0.000000
+     2   0 2 0     -5.337291      0.000000      0.000000
      2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2     -4.146047      0.000000      2.030795
- 
+     2   0 0 2     -4.146053      0.000000      2.030795
+
+
+ Parallel integral file used       3 records with       0 large values
+
+
+ Task  times  cpu:        0.5s     wall:        0.5s
+
 
- Task  times  cpu:        2.3s     wall:        2.3s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -609,18 +602,18 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        20	        26
+	maximum number of blocks	        21	        26
 	current total bytes		         0	         0
-	maximum total bytes		     80136	  22509640
-	maximum total K-bytes		        81	     22510
-	maximum total M-bytes		         1	        23
- 
- 
+	maximum total bytes		   1589312	  22509608
+	maximum total K-bytes		      1590	     22510
+	maximum total M-bytes		         2	        23
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
+
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -646,15 +639,15 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
- 
+
                                       AUTHORS
                                       -------
   E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
        A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
-        H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
     K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
      M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
-    S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
       V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
         J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
         A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
@@ -669,4 +662,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        3.0s     wall:        4.4s
+ Total times  cpu:        0.6s     wall:        0.6s
diff --git a/QA/tests/cosmo_params/cosmo_params.nw b/QA/tests/cosmo_params/cosmo_params.nw
index 2f10921276..1c52df077d 100644
--- a/QA/tests/cosmo_params/cosmo_params.nw
+++ b/QA/tests/cosmo_params/cosmo_params.nw
@@ -13,11 +13,11 @@ basis
 end
  cosmo
    dielec 78.0
-   parameters marat.par
+#   parameters marat.par
    rsolv  0.50
    lineq  0
-#   radius 1.40
-#          1.06
-#          1.16
+   radius 1.40
+          1.06
+          1.16
  end
  task dft energy
diff --git a/QA/tests/dft_ncap/dft_ncap.out b/QA/tests/dft_ncap/dft_ncap.out
index 6a4f9bf82c..1862124d6e 100644
--- a/QA/tests/dft_ncap/dft_ncap.out
+++ b/QA/tests/dft_ncap/dft_ncap.out
@@ -1,9 +1,9 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw
+ argument  1 = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw
                                          
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
 
 
@@ -11,7 +11,7 @@
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -36,21 +36,21 @@
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Tue Jun 29 16:39:52 2021
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-pol-tddft//bin/LINUX64/nwchem
+    date            = Wed Jul 12 20:41:09 2023
 
-    compiled        = Tue_Jun_29_16:39:45_2021
-    source          = /Users/edo/nwchem/nwchem
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-2706-g6b694a93b3
+    compiled        = Wed_Jul_12_20:34:08_2023
+    source          = /data/edo/nwchem/nwchem-pol-tddft/
+    nwchem branch   = 7.2.0
+    nwchem revision = a5a7cd1941
     ga revision     = 5.8.0
-    use scalapack   = F
-    input           = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchem-pol-tddft//QA/tests/dft_ncap/dft_ncap.nw
     prefix          = n2_ncap.
     data base       = ./n2_ncap.db
     status          = startup
-    nproc           =        2
+    nproc           =        3
     time left       =     -1s
 
 
@@ -58,10 +58,10 @@
            Memory information
            ------------------
 
-    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
+    heap     =   26214400 doubles =    200.0 Mbytes
+    stack    =   26214397 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -362,7 +362,7 @@
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   38 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
 
   Numbering of irreducible representations: 
 
@@ -371,65 +371,54 @@
 
   Orbital symmetries:
 
-     1 ag          2 b1u         3 ag          4 b1u         5 b3u     
-     6 b2u         7 ag          8 b2g         9 b3g        10 b1u     
-    11 ag         12 b3u        13 b2u        14 b2g        15 b3g     
+     1 ag          2 b1u         3 ag          4 b1u         5 b2u     
+     6 b3u         7 ag          8 b2g         9 b3g        10 b1u     
+    11 ag         12 b2u        13 b3u        14 b2g        15 b3g     
     16 ag         17 b1u     
 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./n2_ncap.movecs
    Time after variat. SCF:      0.2
    Time prior to 1st pass:      0.2
 
+ Integral file          = ./n2_ncap.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      6        Max. records in file   = 111274
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 4.515D+04 #integrals = 5.082D+05 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
  Grid_pts file          = ./n2_ncap.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   = 506625431
+ Max. records in memory =     11        Max. recs in file   =    593420
 
 
  !! scf_movecs_sym_adapt:   30 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.62             6616884
-          Stack Space remaining (MW):       13.11            13106748
+           Heap Space remaining (MW):       25.68            25683776
+          Stack Space remaining (MW):       26.21            26213940
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -109.5528304380 -1.33D+02  1.28D-02  2.04D-01     0.6
+ d= 0,ls=0.0,diis     1   -109.5528304429 -1.33D+02  1.28D-02  2.04D-01     1.0
 
  !! scf_movecs_sym_adapt:   29 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     2   -109.5642812218 -1.15D-02  3.99D-03  5.40D-02     0.8
-
  !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     3   -109.5704426076 -6.16D-03  1.45D-03  3.92D-03     1.1
-
- !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     4   -109.5709237179 -4.81D-04  1.52D-04  2.40D-06     1.4
-
- !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     5   -109.5709240542 -3.36D-07  4.53D-05  3.79D-08     1.7
+ d= 0,ls=0.0,diis     2   -109.5642812242 -1.15D-02  3.99D-03  5.40D-02     1.2
 
  !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
@@ -437,18 +426,42 @@
 
  !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     6   -109.5709240623 -8.05D-09  1.75D-06  1.08D-09     1.9
+ d= 0,ls=0.0,diis     3   -109.5704426079 -6.16D-03  1.45D-03  3.92D-03     1.3
+
+ !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4   -109.5709237178 -4.81D-04  1.52D-04  2.40D-06     1.5
+
+ !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5   -109.5709240542 -3.36D-07  4.53D-05  3.79D-08     1.6
+
+ !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     6   -109.5709240622 -8.05D-09  1.75D-06  1.08D-09     1.8
 
 
-         Total DFT energy =     -109.570924062265
-      One electron energy =     -194.430541409958
-           Coulomb energy =       74.950742561787
-    Exchange-Corr. energy =      -13.716960694084
+         Total DFT energy =     -109.570924062248
+      One electron energy =     -194.430541405634
+           Coulomb energy =       74.950742556747
+    Exchange-Corr. energy =      -13.716960693351
  Nuclear repulsion energy =       23.625835479990
 
- Numeric. integr. density =       14.000000004864
+ Numeric. integr. density =       14.000000004844
 
-     Total iterative time =      1.7s
+     Total iterative time =      1.6s
 
 
 
@@ -471,22 +484,22 @@
                        ------------------------------------
 
  Vector    1  Occ=2.000000D+00  E=-1.412272D+01  Symmetry=ag
-              MO Center= -5.0D-34,  5.1D-34,  9.3D-18, r^2= 3.2D-01
+              MO Center= -2.9D-33, -2.7D-33, -1.1D-16, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.711705  1 N  s                 42      0.711705  2 N  s          
 
  Vector    2  Occ=2.000000D+00  E=-1.412156D+01  Symmetry=b1u
-              MO Center=  1.1D-32, -1.2D-32, -4.3D-17, r^2= 3.2D-01
+              MO Center=  5.8D-32,  5.9D-32,  5.5D-17, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.714540  1 N  s                 42     -0.714540  2 N  s          
     12     -0.108534  1 N  s                 44      0.108534  2 N  s          
-    13     -0.062230  1 N  s                 45      0.062230  2 N  s          
+    13     -0.062229  1 N  s                 45      0.062229  2 N  s          
     19      0.055395  1 N  pz                51      0.055395  2 N  pz         
 
  Vector    3  Occ=2.000000D+00  E=-1.046484D+00  Symmetry=ag
-              MO Center= -7.9D-12,  8.5D-12,  2.2D-11, r^2= 4.3D-01
+              MO Center= -4.1D-11, -4.2D-11,  1.2D-11, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      0.328526  1 N  s                 43      0.328526  2 N  s          
@@ -495,7 +508,7 @@
     22      0.059179  1 N  pz                54     -0.059179  2 N  pz         
 
  Vector    4  Occ=2.000000D+00  E=-4.991399D-01  Symmetry=b1u
-              MO Center= -6.9D-23,  7.1D-23, -1.8D-11, r^2= 1.3D+00
+              MO Center= -5.5D-11, -5.6D-11,  2.2D-10, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.617020  1 N  s                 44     -0.617020  2 N  s          
@@ -505,7 +518,7 @@
      1     -0.117380  1 N  s                 33      0.117380  2 N  s          
 
  Vector    5  Occ=2.000000D+00  E=-4.275014D-01  Symmetry=b3u
-              MO Center=  7.7D-12, -1.8D-23, -1.8D-17, r^2= 8.8D-01
+              MO Center=  4.1D-11, -2.1D-22, -4.3D-17, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.451544  1 N  px                46      0.451544  2 N  px         
@@ -513,7 +526,7 @@
     26      0.035351  1 N  d  1              58     -0.035351  2 N  d  1       
 
  Vector    6  Occ=2.000000D+00  E=-4.275014D-01  Symmetry=b2u
-              MO Center=  1.9D-23, -8.3D-12,  2.0D-17, r^2= 8.8D-01
+              MO Center= -2.2D-22,  4.2D-11, -4.5D-17, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      0.451544  1 N  py                47      0.451544  2 N  py         
@@ -521,7 +534,7 @@
     24     -0.035351  1 N  d -1              56      0.035351  2 N  d -1       
 
  Vector    7  Occ=2.000000D+00  E=-3.776707D-01  Symmetry=ag
-              MO Center=  1.4D-12, -1.2D-12,  9.3D-12, r^2= 1.3D+00
+              MO Center=  4.5D-12,  4.1D-12, -2.3D-10, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.453407  1 N  pz                48     -0.453407  2 N  pz         
@@ -531,7 +544,7 @@
     13      0.072397  1 N  s                 45      0.072397  2 N  s          
 
  Vector    8  Occ=0.000000D+00  E=-7.002688D-02  Symmetry=b2g
-              MO Center=  2.6D-23,  3.6D-24,  4.4D-17, r^2= 1.4D+00
+              MO Center=  5.7D-11,  3.1D-22, -2.4D-16, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.504130  1 N  px                46     -0.504130  2 N  px         
@@ -540,7 +553,7 @@
      8     -0.048545  1 N  d  1              40     -0.048545  2 N  d  1       
 
  Vector    9  Occ=0.000000D+00  E=-7.002688D-02  Symmetry=b3g
-              MO Center= -2.9D-24, -2.5D-23,  7.6D-17, r^2= 1.4D+00
+              MO Center=  3.2D-22,  5.8D-11, -1.4D-16, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      0.504130  1 N  py                47     -0.504130  2 N  py         
@@ -548,28 +561,28 @@
     21      0.108213  1 N  py                53     -0.108213  2 N  py         
      6      0.048545  1 N  d -1              38      0.048545  2 N  d -1       
 
- Vector   10  Occ=0.000000D+00  E= 1.961631D-02  Symmetry=b1u
-              MO Center=  1.3D-12, -1.4D-12, -8.9D-12, r^2= 4.9D+01
+ Vector   10  Occ=0.000000D+00  E= 1.961630D-02  Symmetry=b1u
+              MO Center=  1.7D-21,  1.6D-21, -1.1D-11, r^2= 4.9D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1     75.454561  1 N  s                 33    -75.454561  2 N  s          
-    13     15.799977  1 N  s                 45    -15.799977  2 N  s          
-     4    -10.676700  1 N  pz                36    -10.676700  2 N  pz         
-    22     -5.281652  1 N  pz                54     -5.281652  2 N  pz         
+     1     75.454566  1 N  s                 33    -75.454566  2 N  s          
+    13     15.799973  1 N  s                 45    -15.799973  2 N  s          
+     4    -10.676701  1 N  pz                36    -10.676701  2 N  pz         
+    22     -5.281651  1 N  pz                54     -5.281651  2 N  pz         
      7      0.462802  1 N  d  0              39     -0.462802  2 N  d  0       
 
- Vector   11  Occ=0.000000D+00  E= 5.156597D-02  Symmetry=ag
-              MO Center= -4.9D-26, -3.9D-24,  9.8D-13, r^2= 1.1D+01
+ Vector   11  Occ=0.000000D+00  E= 5.156598D-02  Symmetry=ag
+              MO Center= -6.6D-21, -7.7D-21,  5.7D-13, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.526579  1 N  s                 33      0.526579  2 N  s          
     12     -0.241503  1 N  s                 44     -0.241503  2 N  s          
-     4     -0.219125  1 N  pz                36      0.219125  2 N  pz         
+     4     -0.219126  1 N  pz                36      0.219126  2 N  pz         
     22     -0.141120  1 N  pz                54      0.141120  2 N  pz         
     11     -0.097210  1 N  s                 43     -0.097210  2 N  s          
 
  Vector   12  Occ=0.000000D+00  E= 7.912756D-02  Symmetry=b3u
-              MO Center= -1.3D-12, -6.6D-23, -5.1D-17, r^2= 1.6D+01
+              MO Center= -7.1D-12, -2.6D-21,  3.4D-17, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.431087  1 N  px                34      0.431087  2 N  px         
@@ -578,7 +591,7 @@
     17     -0.039731  1 N  px                49     -0.039731  2 N  px         
 
  Vector   13  Occ=0.000000D+00  E= 7.912756D-02  Symmetry=b2u
-              MO Center=  5.9D-23,  1.1D-12, -1.3D-17, r^2= 1.6D+01
+              MO Center= -2.6D-21, -6.8D-12, -3.1D-17, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.431087  1 N  py                35      0.431087  2 N  py         
@@ -586,68 +599,58 @@
     15     -0.098685  1 N  py                47     -0.098685  2 N  py         
     18     -0.039731  1 N  py                50     -0.039731  2 N  py         
 
- Vector   14  Occ=0.000000D+00  E= 8.797426D-02  Symmetry=ag
-              MO Center=  9.1D-27, -2.2D-25,  5.8D-12, r^2= 3.0D+01
+ Vector   14  Occ=0.000000D+00  E= 8.797430D-02  Symmetry=ag
+              MO Center=  7.6D-21,  7.6D-21, -5.1D-11, r^2= 3.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      2.948126  1 N  pz                36     -2.948126  2 N  pz         
-    22     -0.522544  1 N  pz                54      0.522544  2 N  pz         
+    22     -0.522545  1 N  pz                54      0.522545  2 N  pz         
      1      0.360156  1 N  s                 33      0.360156  2 N  s          
-    12     -0.207790  1 N  s                 44     -0.207790  2 N  s          
+    12     -0.207791  1 N  s                 44     -0.207791  2 N  s          
     13      0.178606  1 N  s                 45      0.178606  2 N  s          
 
  Vector   15  Occ=0.000000D+00  E= 9.487478D-02  Symmetry=b1u
-              MO Center= -9.4D-24,  8.9D-24,  1.2D-12, r^2= 1.2D+01
+              MO Center=  5.8D-21,  5.7D-21,  4.5D-11, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1     23.618813  1 N  s                 33    -23.618813  2 N  s          
-     4     -3.141066  1 N  pz                36     -3.141066  2 N  pz         
+     1     23.618791  1 N  s                 33    -23.618791  2 N  s          
+     4     -3.141063  1 N  pz                36     -3.141063  2 N  pz         
     12     -0.686147  1 N  s                 44      0.686147  2 N  s          
     19      0.282523  1 N  pz                51      0.282523  2 N  pz         
     11     -0.092982  1 N  s                 43      0.092982  2 N  s          
 
- Vector   16  Occ=0.000000D+00  E= 1.240739D-01  Symmetry=b3g
-              MO Center=  4.6D-24,  1.0D-12,  1.6D-15, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      4.312424  1 N  py                35     -4.312424  2 N  py         
-    21     -2.372717  1 N  py                53      2.372717  2 N  py         
-     6      0.565724  1 N  d -1              38      0.565724  2 N  d -1       
-    15     -0.068545  1 N  py                47      0.068545  2 N  py         
-    18     -0.065601  1 N  py                50      0.065601  2 N  py         
-
- Vector   17  Occ=0.000000D+00  E= 1.240739D-01  Symmetry=b2g
-              MO Center= -9.2D-13, -4.2D-24, -3.3D-15, r^2= 3.0D+01
+ Vector   16  Occ=0.000000D+00  E= 1.240739D-01  Symmetry=b2g
+              MO Center= -1.9D-13, -4.9D-22,  7.3D-16, r^2= 3.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      4.312424  1 N  px                34     -4.312424  2 N  px         
-    20     -2.372717  1 N  px                52      2.372717  2 N  px         
+    20     -2.372718  1 N  px                52      2.372718  2 N  px         
      8     -0.565724  1 N  d  1              40     -0.565724  2 N  d  1       
     14     -0.068545  1 N  px                46      0.068545  2 N  px         
     17     -0.065601  1 N  px                49      0.065601  2 N  px         
 
- Vector   18  Occ=0.000000D+00  E= 1.620963D-01  Symmetry=ag
-              MO Center= -9.2D-26, -5.9D-25,  1.3D-12, r^2= 1.8D+01
+ Vector   17  Occ=0.000000D+00  E= 1.240739D-01  Symmetry=b3g
+              MO Center= -5.0D-22, -2.0D-13,  3.1D-16, r^2= 3.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      3.129177  1 N  pz                54     -3.129177  2 N  pz         
+     3      4.312424  1 N  py                35     -4.312424  2 N  py         
+    21     -2.372718  1 N  py                53      2.372718  2 N  py         
+     6      0.565724  1 N  d -1              38      0.565724  2 N  d -1       
+    15     -0.068545  1 N  py                47      0.068545  2 N  py         
+    18     -0.065601  1 N  py                50      0.065601  2 N  py         
+
+ Vector   18  Occ=0.000000D+00  E= 1.620963D-01  Symmetry=ag
+              MO Center=  1.8D-11,  3.3D-11, -2.5D-09, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.129178  1 N  pz                54     -3.129178  2 N  pz         
     13      1.919387  1 N  s                 45      1.919387  2 N  s          
      1     -1.243439  1 N  s                 33     -1.243439  2 N  s          
      7     -0.746262  1 N  d  0              39     -0.746262  2 N  d  0       
-     4     -0.208177  1 N  pz                36      0.208177  2 N  pz         
+     4     -0.208178  1 N  pz                36      0.208178  2 N  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.711047D-01  Symmetry=b2u
-              MO Center=  4.9D-23,  2.1D-12,  1.0D-16, r^2= 1.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.851120  1 N  py                53      0.851120  2 N  py         
-     3     -0.617923  1 N  py                35     -0.617923  2 N  py         
-     6      0.187027  1 N  d -1              38     -0.187027  2 N  d -1       
-    15     -0.152654  1 N  py                47     -0.152654  2 N  py         
-    18     -0.126356  1 N  py                50     -0.126356  2 N  py         
-
- Vector   20  Occ=0.000000D+00  E= 1.711047D-01  Symmetry=b3u
-              MO Center= -1.9D-12, -4.5D-23, -2.1D-16, r^2= 1.7D+01
+ Vector   19  Occ=0.000000D+00  E= 1.711047D-01  Symmetry=b3u
+              MO Center= -2.8D-11, -1.1D-21,  3.9D-16, r^2= 1.7D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.851120  1 N  px                52      0.851120  2 N  px         
@@ -656,32 +659,42 @@
     14     -0.152654  1 N  px                46     -0.152654  2 N  px         
     17     -0.126356  1 N  px                49     -0.126356  2 N  px         
 
+ Vector   20  Occ=0.000000D+00  E= 1.711047D-01  Symmetry=b2u
+              MO Center= -1.1D-21, -4.3D-11, -1.2D-15, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.851120  1 N  py                53      0.851120  2 N  py         
+     3     -0.617923  1 N  py                35     -0.617923  2 N  py         
+     6      0.187027  1 N  d -1              38     -0.187027  2 N  d -1       
+    15     -0.152654  1 N  py                47     -0.152654  2 N  py         
+    18     -0.126356  1 N  py                50     -0.126356  2 N  py         
+
  Vector   21  Occ=0.000000D+00  E= 1.800789D-01  Symmetry=ag
-              MO Center= -2.5D-26,  4.1D-26,  9.0D-16, r^2= 1.1D+01
+              MO Center= -4.0D-12, -3.9D-12,  7.6D-10, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      1.682004  1 N  pz                36     -1.682004  2 N  pz         
-    22     -1.099053  1 N  pz                54      1.099053  2 N  pz         
+    22     -1.099052  1 N  pz                54      1.099052  2 N  pz         
     13      0.606027  1 N  s                 45      0.606027  2 N  s          
     12     -0.381421  1 N  s                 44     -0.381421  2 N  s          
      1     -0.216769  1 N  s                 33     -0.216769  2 N  s          
 
  Vector   22  Occ=0.000000D+00  E= 1.902583D-01  Symmetry=b1g
-              MO Center=  2.5D-11, -2.1D-11,  3.6D-10, r^2= 6.3D+00
+              MO Center=  4.1D-11,  3.9D-11, -8.8D-10, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.503902  1 N  d -2              37      0.503902  2 N  d -2       
     23      0.031907  1 N  d -2              55      0.031907  2 N  d -2       
 
  Vector   23  Occ=0.000000D+00  E= 1.902592D-01  Symmetry=ag
-              MO Center=  5.4D-12, -2.8D-12,  3.4D-10, r^2= 6.3D+00
+              MO Center=  2.5D-11,  2.2D-11,  1.3D-09, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.503901  1 N  d  2              41      0.503901  2 N  d  2       
     27      0.031907  1 N  d  2              59      0.031907  2 N  d  2       
 
  Vector   24  Occ=0.000000D+00  E= 1.972747D-01  Symmetry=b3g
-              MO Center=  1.2D-19,  3.2D-13, -4.0D-15, r^2= 1.8D+01
+              MO Center=  5.5D-18, -1.5D-12,  5.3D-15, r^2= 1.8D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      7.929322  1 N  py                53     -7.929322  2 N  py         
@@ -691,7 +704,7 @@
     29      0.203585  1 N  d -1              61      0.203585  2 N  d -1       
 
  Vector   25  Occ=0.000000D+00  E= 1.972747D-01  Symmetry=b2g
-              MO Center= -2.7D-13, -2.6D-19,  1.3D-15, r^2= 1.8D+01
+              MO Center= -1.4D-12,  5.7D-18, -1.8D-15, r^2= 1.8D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      7.929322  1 N  px                52     -7.929322  2 N  px         
@@ -701,51 +714,41 @@
     31     -0.203585  1 N  d  1              63     -0.203585  2 N  d  1       
 
  Vector   26  Occ=0.000000D+00  E= 2.418529D-01  Symmetry=b1u
-              MO Center=  3.1D-11, -8.9D-11,  2.7D-10, r^2= 2.0D+01
+              MO Center= -3.7D-20, -3.0D-20,  3.1D-09, r^2= 2.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1     60.529449  1 N  s                 33    -60.529449  2 N  s          
-    13     23.100418  1 N  s                 45    -23.100418  2 N  s          
+     1     60.529442  1 N  s                 33    -60.529442  2 N  s          
+    13     23.100417  1 N  s                 45    -23.100417  2 N  s          
     22     -7.959496  1 N  pz                54     -7.959496  2 N  pz         
-     4     -7.428766  1 N  pz                36     -7.428766  2 N  pz         
-    12      1.840656  1 N  s                 44     -1.840656  2 N  s          
+     4     -7.428765  1 N  pz                36     -7.428765  2 N  pz         
+    12      1.840657  1 N  s                 44     -1.840657  2 N  s          
 
  Vector   27  Occ=0.000000D+00  E= 2.991483D-01  Symmetry=b1u
-              MO Center=  1.8D-21, -3.2D-21,  3.2D-14, r^2= 9.7D+00
+              MO Center= -2.2D-13, -4.1D-13, -1.4D-09, r^2= 9.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1     16.383498  1 N  s                 33    -16.383498  2 N  s          
-    13     -6.429294  1 N  s                 45      6.429294  2 N  s          
-     4     -2.220616  1 N  pz                36     -2.220616  2 N  pz         
-    12     -2.120148  1 N  s                 44      2.120148  2 N  s          
+     1     16.383508  1 N  s                 33    -16.383508  2 N  s          
+    13     -6.429290  1 N  s                 45      6.429290  2 N  s          
+     4     -2.220617  1 N  pz                36     -2.220617  2 N  pz         
+    12     -2.120147  1 N  s                 44      2.120147  2 N  s          
     19      1.781487  1 N  pz                51      1.781487  2 N  pz         
 
  Vector   28  Occ=0.000000D+00  E= 3.003619D-01  Symmetry=au
-              MO Center= -2.5D-12, -1.8D-12, -3.5D-10, r^2= 8.6D+00
+              MO Center=  2.6D-13,  2.9D-13,  8.9D-10, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.870564  1 N  d -2              37     -1.870564  2 N  d -2       
     28     -0.073478  1 N  d -2              60      0.073478  2 N  d -2       
 
  Vector   29  Occ=0.000000D+00  E= 3.003672D-01  Symmetry=b1u
-              MO Center= -1.0D-12, -4.0D-12, -3.2D-10, r^2= 8.6D+00
+              MO Center=  1.4D-11,  1.7D-11, -1.2D-09, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.870557  1 N  d  2              41     -1.870557  2 N  d  2       
     32     -0.073469  1 N  d  2              64      0.073469  2 N  d  2       
 
- Vector   30  Occ=0.000000D+00  E= 3.039314D-01  Symmetry=b3u
-              MO Center= -5.3D-12,  2.1D-11, -3.0D-16, r^2= 8.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.338944  1 N  d  1              40     -1.338944  2 N  d  1       
-    20     -0.194996  1 N  px                52     -0.194996  2 N  px         
-    17     -0.188603  1 N  px                49     -0.188603  2 N  px         
-     2      0.086911  1 N  px                34      0.086911  2 N  px         
-    14     -0.071093  1 N  px                46     -0.071093  2 N  px         
-
- Vector   31  Occ=0.000000D+00  E= 3.039314D-01  Symmetry=b2u
-              MO Center= -2.5D-11,  2.5D-12, -1.3D-15, r^2= 8.1D+00
+ Vector   30  Occ=0.000000D+00  E= 3.039314D-01  Symmetry=b2u
+              MO Center= -3.3D-11, -7.2D-12,  2.4D-15, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.338944  1 N  d -1              38     -1.338944  2 N  d -1       
@@ -754,28 +757,38 @@
      3     -0.086911  1 N  py                35     -0.086911  2 N  py         
     15      0.071093  1 N  py                47      0.071093  2 N  py         
 
+ Vector   31  Occ=0.000000D+00  E= 3.039314D-01  Symmetry=b3u
+              MO Center= -9.9D-12, -3.1D-11,  9.3D-16, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.338944  1 N  d  1              40     -1.338944  2 N  d  1       
+    20     -0.194996  1 N  px                52     -0.194996  2 N  px         
+    17     -0.188603  1 N  px                49     -0.188603  2 N  px         
+     2      0.086911  1 N  px                34      0.086911  2 N  px         
+    14     -0.071093  1 N  px                46     -0.071093  2 N  px         
+
  Vector   32  Occ=0.000000D+00  E= 4.004662D-01  Symmetry=b1u
-              MO Center= -2.3D-12,  1.7D-12, -3.7D-10, r^2= 1.6D+01
+              MO Center= -2.5D-12, -2.8D-12,  1.6D-07, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13     77.046678  1 N  s                 45    -77.046678  2 N  s          
-     1     69.533694  1 N  s                 33    -69.533694  2 N  s          
+     1     69.533699  1 N  s                 33    -69.533699  2 N  s          
     22    -21.977257  1 N  pz                54    -21.977257  2 N  pz         
      4     -8.267320  1 N  pz                36     -8.267320  2 N  pz         
      7      2.186440  1 N  d  0              39     -2.186440  2 N  d  0       
 
  Vector   33  Occ=0.000000D+00  E= 4.015449D-01  Symmetry=ag
-              MO Center= -1.6D-11,  9.5D-12,  8.1D-11, r^2= 1.1D+01
+              MO Center= -6.8D-20, -4.0D-20, -1.6D-07, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      6.078534  1 N  pz                54     -6.078534  2 N  pz         
+    22      6.078532  1 N  pz                54     -6.078535  2 N  pz         
      7     -2.209862  1 N  d  0              39     -2.209862  2 N  d  0       
-    12      1.822101  1 N  s                 44      1.822101  2 N  s          
-    13      0.920118  1 N  s                 45      0.920118  2 N  s          
-     1     -0.856562  1 N  s                 33     -0.856562  2 N  s          
+    12      1.822102  1 N  s                 44      1.822101  2 N  s          
+    13      0.920122  1 N  s                 45      0.920115  2 N  s          
+     1     -0.856558  1 N  s                 33     -0.856565  2 N  s          
 
  Vector   34  Occ=0.000000D+00  E= 4.096335D-01  Symmetry=b2g
-              MO Center= -2.4D-11, -2.0D-12,  2.4D-16, r^2= 1.0D+01
+              MO Center= -2.2D-12, -1.4D-13,  1.6D-14, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20     11.582706  1 N  px                52    -11.582706  2 N  px         
@@ -785,7 +798,7 @@
     14      0.240961  1 N  px                46     -0.240961  2 N  px         
 
  Vector   35  Occ=0.000000D+00  E= 4.096335D-01  Symmetry=b3g
-              MO Center=  6.6D-12,  8.6D-11, -1.6D-14, r^2= 1.0D+01
+              MO Center= -1.1D-13, -5.4D-12, -7.9D-15, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21     11.582706  1 N  py                53    -11.582706  2 N  py         
@@ -795,7 +808,7 @@
     15      0.240961  1 N  py                47     -0.240961  2 N  py         
 
  Vector   36  Occ=0.000000D+00  E= 5.687729D-01  Symmetry=b1g
-              MO Center= -3.1D-12,  1.5D-12,  2.8D-11, r^2= 3.8D+00
+              MO Center=  1.9D-11,  1.8D-11, -2.6D-10, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      0.689421  1 N  d -2              60      0.689421  2 N  d -2       
@@ -803,7 +816,7 @@
     23      0.034854  1 N  d -2              55      0.034854  2 N  d -2       
 
  Vector   37  Occ=0.000000D+00  E= 5.687735D-01  Symmetry=ag
-              MO Center= -8.4D-12,  6.9D-12,  3.0D-11, r^2= 3.8D+00
+              MO Center=  1.5D-12,  4.8D-13, -7.2D-11, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      0.689421  1 N  d  2              64      0.689421  2 N  d  2       
@@ -811,7 +824,7 @@
     27      0.034854  1 N  d  2              59      0.034854  2 N  d  2       
 
  Vector   38  Occ=0.000000D+00  E= 5.851312D-01  Symmetry=ag
-              MO Center= -1.6D-11,  1.7D-11,  1.1D-10, r^2= 5.9D+00
+              MO Center= -7.6D-13, -7.6D-13, -1.0D-09, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      0.965658  1 N  d  0              62      0.965658  2 N  d  0       
@@ -821,27 +834,17 @@
      7     -0.542064  1 N  d  0              39     -0.542064  2 N  d  0       
 
  Vector   39  Occ=0.000000D+00  E= 6.036276D-01  Symmetry=b1u
-              MO Center= -1.3D-15,  2.8D-15, -8.5D-11, r^2= 4.7D+00
+              MO Center= -1.7D-13, -1.7D-13,  7.7D-10, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     43.293654  1 N  s                 45    -43.293654  2 N  s          
+    13     43.293653  1 N  s                 45    -43.293653  2 N  s          
      1     34.573236  1 N  s                 33    -34.573236  2 N  s          
     22    -11.986084  1 N  pz                54    -11.986084  2 N  pz         
-     4     -4.152826  1 N  pz                36     -4.152826  2 N  pz         
+     4     -4.152827  1 N  pz                36     -4.152827  2 N  pz         
      7      1.904179  1 N  d  0              39     -1.904179  2 N  d  0       
 
- Vector   40  Occ=0.000000D+00  E= 6.769425D-01  Symmetry=b3u
-              MO Center=  2.3D-11,  1.2D-12, -4.2D-16, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.754346  1 N  d  1              63      0.754346  2 N  d  1       
-    17      0.720521  1 N  px                49      0.720521  2 N  px         
-    20     -0.553261  1 N  px                52     -0.553261  2 N  px         
-     8      0.477904  1 N  d  1              40     -0.477904  2 N  d  1       
-    14     -0.245858  1 N  px                46     -0.245858  2 N  px         
-
- Vector   41  Occ=0.000000D+00  E= 6.769425D-01  Symmetry=b2u
-              MO Center=  1.9D-12, -1.5D-11,  8.5D-17, r^2= 4.9D+00
+ Vector   40  Occ=0.000000D+00  E= 6.769425D-01  Symmetry=b2u
+              MO Center= -2.1D-11, -6.0D-12, -1.2D-15, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      0.754346  1 N  d -1              61     -0.754346  2 N  d -1       
@@ -850,32 +853,42 @@
      6     -0.477904  1 N  d -1              38      0.477904  2 N  d -1       
     15     -0.245858  1 N  py                47     -0.245858  2 N  py         
 
+ Vector   41  Occ=0.000000D+00  E= 6.769425D-01  Symmetry=b3u
+              MO Center= -5.7D-12, -2.2D-11,  9.5D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.754346  1 N  d  1              63      0.754346  2 N  d  1       
+    17      0.720521  1 N  px                49      0.720521  2 N  px         
+    20     -0.553261  1 N  px                52     -0.553261  2 N  px         
+     8      0.477904  1 N  d  1              40     -0.477904  2 N  d  1       
+    14     -0.245858  1 N  px                46     -0.245858  2 N  px         
+
  Vector   42  Occ=0.000000D+00  E= 8.100103D-01  Symmetry=au
-              MO Center= -1.3D-11,  1.4D-11, -4.2D-11, r^2= 3.8D+00
+              MO Center= -1.9D-11, -2.0D-11,  2.4D-10, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.341119  1 N  d -2              60     -1.341119  2 N  d -2       
      5     -1.099246  1 N  d -2              37      1.099246  2 N  d -2       
 
  Vector   43  Occ=0.000000D+00  E= 8.100121D-01  Symmetry=b1u
-              MO Center= -7.8D-12,  1.0D-11, -4.3D-11, r^2= 3.8D+00
+              MO Center= -2.0D-11, -2.2D-11, -5.9D-11, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      1.341119  1 N  d  2              64     -1.341119  2 N  d  2       
      9     -1.099257  1 N  d  2              41      1.099257  2 N  d  2       
 
  Vector   44  Occ=0.000000D+00  E= 8.310900D-01  Symmetry=b1u
-              MO Center= -2.4D-13,  6.0D-13, -2.8D-12, r^2= 6.0D+00
+              MO Center= -1.4D-20, -1.0D-20,  4.3D-11, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     45.181884  1 N  s                 45    -45.181884  2 N  s          
-    12     17.071453  1 N  s                 44    -17.071453  2 N  s          
+    13     45.181883  1 N  s                 45    -45.181883  2 N  s          
+    12     17.071452  1 N  s                 44    -17.071452  2 N  s          
     22    -11.158305  1 N  pz                54    -11.158305  2 N  pz         
     19    -11.062352  1 N  pz                51    -11.062352  2 N  pz         
      1     10.678701  1 N  s                 33    -10.678701  2 N  s          
 
  Vector   45  Occ=0.000000D+00  E= 9.103825D-01  Symmetry=b3u
-              MO Center=  1.8D-11, -2.8D-12, -4.0D-17, r^2= 2.7D+00
+              MO Center=  4.0D-12, -4.6D-12, -1.6D-16, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.651871  1 N  px                46      0.651871  2 N  px         
@@ -885,7 +898,7 @@
     20      0.230898  1 N  px                52      0.230898  2 N  px         
 
  Vector   46  Occ=0.000000D+00  E= 9.103825D-01  Symmetry=b2u
-              MO Center=  1.7D-12, -1.9D-11, -4.9D-17, r^2= 2.7D+00
+              MO Center= -5.8D-12,  5.4D-12, -1.7D-16, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15     -0.651871  1 N  py                47     -0.651871  2 N  py         
@@ -895,7 +908,7 @@
     21     -0.230898  1 N  py                53     -0.230898  2 N  py         
 
  Vector   47  Occ=0.000000D+00  E= 1.004188D+00  Symmetry=b2g
-              MO Center= -1.4D-12, -8.1D-13, -3.0D-15, r^2= 5.2D+00
+              MO Center= -1.7D-11, -7.6D-12, -4.2D-15, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      7.905927  1 N  px                52     -7.905927  2 N  px         
@@ -905,7 +918,7 @@
      2     -1.097559  1 N  px                34      1.097559  2 N  px         
 
  Vector   48  Occ=0.000000D+00  E= 1.004188D+00  Symmetry=b3g
-              MO Center= -1.1D-13,  1.3D-12, -3.5D-15, r^2= 5.2D+00
+              MO Center= -7.9D-12, -1.6D-11, -4.8D-15, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      7.905927  1 N  py                53     -7.905927  2 N  py         
@@ -915,7 +928,7 @@
      3     -1.097559  1 N  py                35      1.097559  2 N  py         
 
  Vector   49  Occ=0.000000D+00  E= 1.130476D+00  Symmetry=b2g
-              MO Center=  5.6D-12, -9.8D-12, -1.3D-15, r^2= 2.7D+00
+              MO Center=  2.6D-11,  2.7D-11,  1.3D-15, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      4.723490  1 N  px                49     -4.723490  2 N  px         
@@ -925,7 +938,7 @@
     14     -0.615377  1 N  px                46      0.615377  2 N  px         
 
  Vector   50  Occ=0.000000D+00  E= 1.130476D+00  Symmetry=b3g
-              MO Center=  9.1D-12, -6.5D-12,  4.1D-15, r^2= 2.7D+00
+              MO Center=  2.6D-11,  2.7D-11, -9.4D-16, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      4.723490  1 N  py                50     -4.723490  2 N  py         
@@ -935,17 +948,17 @@
     15     -0.615377  1 N  py                47      0.615377  2 N  py         
 
  Vector   51  Occ=0.000000D+00  E= 1.162751D+00  Symmetry=b1u
-              MO Center= -5.1D-13,  5.3D-13,  3.1D-09, r^2= 4.2D+00
+              MO Center= -3.6D-14, -3.7D-14, -1.8D-10, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     47.610650  1 N  s                 45    -47.610650  2 N  s          
-     1     28.125466  1 N  s                 33    -28.125466  2 N  s          
+    13     47.610651  1 N  s                 45    -47.610651  2 N  s          
+     1     28.125467  1 N  s                 33    -28.125467  2 N  s          
     22    -12.581441  1 N  pz                54    -12.581441  2 N  pz         
      4     -3.322620  1 N  pz                36     -3.322620  2 N  pz         
     19     -2.501371  1 N  pz                51     -2.501371  2 N  pz         
 
  Vector   52  Occ=0.000000D+00  E= 1.169880D+00  Symmetry=ag
-              MO Center= -6.1D-23,  2.7D-23, -3.1D-09, r^2= 3.9D+00
+              MO Center= -4.1D-23, -3.9D-23,  1.8D-10, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      3.428322  1 N  pz                54     -3.428322  2 N  pz         
@@ -955,7 +968,7 @@
     30     -1.128097  1 N  d  0              62     -1.128097  2 N  d  0       
 
  Vector   53  Occ=0.000000D+00  E= 1.759554D+00  Symmetry=ag
-              MO Center=  8.4D-15, -9.6D-15,  3.2D-12, r^2= 2.9D+00
+              MO Center=  1.0D-14,  1.1D-14,  1.8D-11, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      2.104893  1 N  pz                54     -2.104893  2 N  pz         
@@ -964,18 +977,8 @@
     12      1.306531  1 N  s                 44      1.306531  2 N  s          
      7     -1.057960  1 N  d  0              39     -1.057960  2 N  d  0       
 
- Vector   54  Occ=0.000000D+00  E= 1.931816D+00  Symmetry=b3u
-              MO Center=  1.1D-12, -4.2D-14, -2.6D-17, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    26      0.734956  1 N  d  1              58     -0.734956  2 N  d  1       
-    31     -0.690280  1 N  d  1              63      0.690280  2 N  d  1       
-     8      0.373070  1 N  d  1              40     -0.373070  2 N  d  1       
-    17      0.190692  1 N  px                49      0.190692  2 N  px         
-    20     -0.155085  1 N  px                52     -0.155085  2 N  px         
-
- Vector   55  Occ=0.000000D+00  E= 1.931816D+00  Symmetry=b2u
-              MO Center=  4.0D-14, -8.4D-13,  1.4D-16, r^2= 1.7D+00
+ Vector   54  Occ=0.000000D+00  E= 1.931816D+00  Symmetry=b2u
+              MO Center= -6.2D-14,  2.1D-12,  2.4D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.734956  1 N  d -1              56     -0.734956  2 N  d -1       
@@ -984,8 +987,18 @@
     18     -0.190692  1 N  py                50     -0.190692  2 N  py         
     21      0.155085  1 N  py                53      0.155085  2 N  py         
 
+ Vector   55  Occ=0.000000D+00  E= 1.931816D+00  Symmetry=b3u
+              MO Center=  2.0D-12, -6.1D-14,  3.1D-16, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.734956  1 N  d  1              58     -0.734956  2 N  d  1       
+    31     -0.690280  1 N  d  1              63      0.690280  2 N  d  1       
+     8      0.373070  1 N  d  1              40     -0.373070  2 N  d  1       
+    17      0.190692  1 N  px                49      0.190692  2 N  px         
+    20     -0.155085  1 N  px                52     -0.155085  2 N  px         
+
  Vector   56  Occ=0.000000D+00  E= 2.019503D+00  Symmetry=b1g
-              MO Center=  6.6D-27, -4.6D-25,  7.3D-11, r^2= 1.6D+00
+              MO Center= -8.0D-23, -8.1D-23,  8.4D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.814929  1 N  d -2              55      0.814929  2 N  d -2       
@@ -993,7 +1006,7 @@
      5      0.199184  1 N  d -2              37      0.199184  2 N  d -2       
 
  Vector   57  Occ=0.000000D+00  E= 2.019503D+00  Symmetry=ag
-              MO Center= -1.0D-25, -3.3D-24,  7.3D-11, r^2= 1.6D+00
+              MO Center= -3.3D-22, -1.3D-22,  1.4D-10, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     27      0.814929  1 N  d  2              59      0.814929  2 N  d  2       
@@ -1001,7 +1014,7 @@
      9      0.199184  1 N  d  2              41      0.199184  2 N  d  2       
 
  Vector   58  Occ=0.000000D+00  E= 2.338961D+00  Symmetry=au
-              MO Center=  9.7D-15, -8.2D-16, -7.2D-11, r^2= 1.5D+00
+              MO Center=  4.1D-12,  4.1D-12, -7.7D-11, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.915776  1 N  d -2              55     -0.915776  2 N  d -2       
@@ -1009,7 +1022,7 @@
      5      0.476877  1 N  d -2              37     -0.476877  2 N  d -2       
 
  Vector   59  Occ=0.000000D+00  E= 2.338961D+00  Symmetry=b1u
-              MO Center=  7.1D-15,  5.4D-15, -7.2D-11, r^2= 1.5D+00
+              MO Center=  2.3D-12,  2.3D-12, -1.3D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     27      0.915776  1 N  d  2              59     -0.915776  2 N  d  2       
@@ -1017,27 +1030,27 @@
      9      0.476878  1 N  d  2              41     -0.476878  2 N  d  2       
 
  Vector   60  Occ=0.000000D+00  E= 2.537762D+00  Symmetry=ag
-              MO Center= -4.9D-24,  4.3D-24,  4.2D-11, r^2= 1.3D+00
+              MO Center= -1.5D-19, -1.5D-19, -1.9D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.046117  1 N  s                 43      1.046117  2 N  s          
-    19      0.808601  1 N  pz                25     -0.810877  1 N  d  0       
+    19      0.808600  1 N  pz                25     -0.810877  1 N  d  0       
     51     -0.808601  2 N  pz                57     -0.810877  2 N  d  0       
     12     -0.602216  1 N  s                 44     -0.602216  2 N  s          
     10      0.550177  1 N  s                 42      0.550177  2 N  s          
 
  Vector   61  Occ=0.000000D+00  E= 2.765759D+00  Symmetry=b1u
-              MO Center=  1.1D-24,  9.0D-25, -3.0D-13, r^2= 3.2D+00
+              MO Center=  1.3D-19,  1.3D-19,  1.1D-09, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     32.613540  1 N  s                 44    -32.613540  2 N  s          
-    13     30.738992  1 N  s                 45    -30.738992  2 N  s          
+    12     32.613539  1 N  s                 44    -32.613539  2 N  s          
+    13     30.738994  1 N  s                 45    -30.738994  2 N  s          
     19    -17.679955  1 N  pz                51    -17.679955  2 N  pz         
-    22     -7.313506  1 N  pz                54     -7.313506  2 N  pz         
-     1      5.214949  1 N  s                 33     -5.214949  2 N  s          
+    22     -7.313507  1 N  pz                54     -7.313507  2 N  pz         
+     1      5.214953  1 N  s                 33     -5.214953  2 N  s          
 
  Vector   62  Occ=0.000000D+00  E= 2.823658D+00  Symmetry=b2g
-              MO Center=  4.5D-13,  2.3D-14,  1.0D-15, r^2= 1.7D+00
+              MO Center=  1.3D-13, -3.4D-12, -9.6D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      3.112544  1 N  px                52     -3.112544  2 N  px         
@@ -1047,7 +1060,7 @@
     40      1.074272  2 N  d  1              49      1.078608  2 N  px         
 
  Vector   63  Occ=0.000000D+00  E= 2.823658D+00  Symmetry=b3g
-              MO Center= -5.0D-14, -4.7D-13,  5.7D-16, r^2= 1.7D+00
+              MO Center= -3.4D-12,  1.8D-13, -1.6D-15, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      3.112544  1 N  py                53     -3.112544  2 N  py         
@@ -1057,14 +1070,14 @@
     38     -1.074272  2 N  d -1              50      1.078608  2 N  py         
 
  Vector   64  Occ=0.000000D+00  E= 3.000383D+00  Symmetry=b1u
-              MO Center= -1.4D-27, -2.8D-29, -4.4D-11, r^2= 1.8D+00
+              MO Center= -3.6D-28, -7.7D-28,  8.1D-10, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     25.294428  1 N  s                 45    -25.294428  2 N  s          
+    13     25.294430  1 N  s                 45    -25.294430  2 N  s          
      1     13.205625  1 N  s                 33    -13.205625  2 N  s          
-    12      8.585338  1 N  s                 44     -8.585338  2 N  s          
+    12      8.585339  1 N  s                 44     -8.585339  2 N  s          
     22     -6.523157  1 N  pz                54     -6.523157  2 N  pz         
-    19     -5.170881  1 N  pz                51     -5.170881  2 N  pz         
+    19     -5.170882  1 N  pz                51     -5.170882  2 N  pz         
 
 
  center of mass
@@ -1084,7 +1097,7 @@
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -7.000000     -7.000000     14.000000
 
-     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     -0.000000     -0.000000     -0.000000      0.000000
 
@@ -1092,9 +1105,12 @@
      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     -7.631629     -3.815814     -3.815814      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     -8.791168    -11.923172    -11.923172     15.055177
 
+
+ Parallel integral file used      13 records with       0 large values
+
                                 NWChem TDDFT Module
                                 -------------------
 
@@ -1139,8 +1155,8 @@
 
             Memory Information
             ------------------
-          Available GA space size is          52424704 doubles
-          Available MA space size is          19920500 doubles
+          Available GA space size is         157282304 doubles
+          Available MA space size is          52426516 doubles
           Length of a trial vector is          399
           Algorithm : Incore multiple tensor contraction
           Estimated peak GA usage is          11691874 doubles
@@ -1172,63 +1188,65 @@
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     15       1     0.69E+00   0.10+100        3.1
-    2     29       1     0.73E-01   0.19E+00        2.9
-    3     57       1     0.58E-01   0.32E-01        5.4
-    4     85       1     0.13E-01   0.33E-02        5.6
-    5    113       1     0.52E-02   0.75E-04        5.5
-    6    141       5     0.17E-02   0.12E-04        5.5
-    7    161       9     0.53E-03   0.67E-06        4.0
-    8    173      14     0.17E-03   0.37E-07        2.6
-    9    175      15     0.79E-04   0.35E-08        0.9
+    1     15       1     0.69E+00   0.10+100        4.1
+    2     29       1     0.73E-01   0.19E+00        4.4
+    3     57       1     0.58E-01   0.32E-01        7.7
+    4     85       1     0.13E-01   0.33E-02        7.6
+    5    113       1     0.52E-02   0.75E-04        7.7
+    6    141       5     0.17E-02   0.12E-04        7.6
+    7    161       9     0.53E-03   0.67E-06        5.6
+    8    173      14     0.17E-03   0.37E-07        3.5
+    9    175      15     0.79E-04   0.35E-08        1.1
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state ag       -109.570924062265 a.u.
+  Ground state ag       -109.570924062248 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet ag             0.336040910 a.u.                9.1441 eV 
+  Root   1 singlet b3g            0.336040910 a.u.                9.1441 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ  1.47204
-     Transition Moments   YY -0.00000  YZ -0.01055  ZZ -0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.14106
+     Transition Moments   YY -0.00000  YZ  1.46530  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000004379
      Magnetic Dipole                               0.0000070971
      Total Oscillator Strength                     0.0000075350
 
-     Occ.    7  ag  ---  Virt.    8  b2g -0.99797 X
+     Occ.    7  ag  ---  Virt.    8  b2g  0.09563 X
+     Occ.    7  ag  ---  Virt.    9  b3g -0.99340 X
   ----------------------------------------------------------------------------
-  Root   2 singlet ag             0.336040911 a.u.                9.1441 eV 
+  Root   2 singlet b2g            0.336040911 a.u.                9.1441 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.01055
-     Transition Moments   YY -0.00000  YZ -1.47203  ZZ -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -1.46530
+     Transition Moments   YY  0.00000  YZ -0.14106  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000004379
      Magnetic Dipole                               0.0000070971
      Total Oscillator Strength                     0.0000075350
 
-     Occ.    7  ag  ---  Virt.    9  b3g  0.99797 X
+     Occ.    7  ag  ---  Virt.    8  b2g  0.99340 X
+     Occ.    7  ag  ---  Virt.    9  b3g  0.09563 X
   ----------------------------------------------------------------------------
-  Root   3 singlet ag             0.357474542 a.u.                9.7274 eV 
+  Root   3 singlet au             0.357474542 a.u.                9.7274 eV 
   ----------------------------------------------------------------------------
-     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    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                    0.0000000000
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0000000000
 
-     Occ.    5  b3u ---  Virt.    9  b3g -0.70711 X
-     Occ.    6  b2u ---  Virt.    8  b2g  0.70711 X
+     Occ.    5  b3u ---  Virt.    9  b3g  0.70711 X
+     Occ.    6  b2u ---  Virt.    8  b2g -0.70711 X
   ----------------------------------------------------------------------------
-  Root   4 singlet ag             0.370678978 a.u.               10.0867 eV 
+  Root   4 singlet au             0.370678978 a.u.               10.0867 eV 
   ----------------------------------------------------------------------------
-     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    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                    0.0000000000
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
@@ -1237,37 +1255,37 @@
      Occ.    5  b3u ---  Virt.    9  b3g  0.70696 X
      Occ.    6  b2u ---  Virt.    8  b2g  0.70696 X
   ----------------------------------------------------------------------------
-  Root   5 singlet ag             0.370679282 a.u.               10.0867 eV 
+  Root   5 singlet b1u            0.370679282 a.u.               10.0867 eV 
   ----------------------------------------------------------------------------
-     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
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0000000000
 
-     Occ.    5  b3u ---  Virt.    8  b2g  0.70696 X
-     Occ.    6  b2u ---  Virt.    9  b3g -0.70696 X
+     Occ.    5  b3u ---  Virt.    8  b2g -0.70696 X
+     Occ.    6  b2u ---  Virt.    9  b3g  0.70696 X
   ----------------------------------------------------------------------------
-  Root   6 singlet ag             0.389528138 a.u.               10.5996 eV 
+  Root   6 singlet b1u            0.389528168 a.u.               10.5996 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.00000   Z  0.13408
-     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.13408
+     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                    0.0046685337
+     Dipole Oscillator Strength                    0.0046685066
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0046685337
+     Total Oscillator Strength                     0.0046685066
 
-     Occ.    7  ag  ---  Virt.   10  b1u  0.99675 X
-     Occ.    7  ag  ---  Virt.   15  b1u -0.06507 X
+     Occ.    7  ag  ---  Virt.   10  b1u -0.99675 X
+     Occ.    7  ag  ---  Virt.   15  b1u  0.06507 X
   ----------------------------------------------------------------------------
-  Root   7 singlet ag             0.425447094 a.u.               11.5770 eV 
+  Root   7 singlet ag             0.425447172 a.u.               11.5770 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX -0.76357  XY -0.00000  XZ  0.00000
-     Transition Moments   YY -0.76357  YZ -0.00000  ZZ -1.09622
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.76357  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.76357  YZ  0.00000  ZZ -1.09621
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000151
      Magnetic Dipole                               0.0000000000
@@ -1277,128 +1295,132 @@
      Occ.    7  ag  ---  Virt.   14  ag   0.34956 X
      Occ.    7  ag  ---  Virt.   18  ag  -0.09955 X
   ----------------------------------------------------------------------------
-  Root   8 singlet ag             0.439585468 a.u.               11.9617 eV 
+  Root   8 singlet ag             0.439585610 a.u.               11.9617 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX  0.50177  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.50177  YZ  0.00000  ZZ -0.75932
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.50176  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.50176  YZ  0.00000  ZZ  0.75933
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000002398
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0000002398
 
-     Occ.    7  ag  ---  Virt.   11  ag  -0.34939 X
-     Occ.    7  ag  ---  Virt.   14  ag   0.93490 X
+     Occ.    7  ag  ---  Virt.   11  ag   0.34938 X
+     Occ.    7  ag  ---  Virt.   14  ag  -0.93491 X
   ----------------------------------------------------------------------------
-  Root   9 singlet ag             0.441429097 a.u.               12.0119 eV 
+  Root   9 singlet b3u            0.441429116 a.u.               12.0119 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.41486   Y  0.06595   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                    0.0519301758
+     Transition Moments    X -0.41623   Y  0.05671   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                    0.0519301945
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0519301758
+     Total Oscillator Strength                     0.0519301945
 
-     Occ.    5  b3u ---  Virt.   11  ag  -0.18418 X
-     Occ.    7  ag  ---  Virt.   12  b3u -0.96817 X
-     Occ.    7  ag  ---  Virt.   13  b2u -0.15391 X
+     Occ.    5  b3u ---  Virt.   11  ag   0.18479 X
+     Occ.    7  ag  ---  Virt.   12  b3u  0.97136 X
+     Occ.    7  ag  ---  Virt.   13  b2u -0.13234 X
   ----------------------------------------------------------------------------
-  Root  10 singlet ag             0.441429097 a.u.               12.0119 eV 
+  Root  10 singlet b2u            0.441429116 a.u.               12.0119 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.06595   Y  0.41486   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                    0.0519301758
+     Transition Moments    X -0.05671   Y -0.41623   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                    0.0519301946
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0519301758
+     Total Oscillator Strength                     0.0519301946
 
-     Occ.    6  b2u ---  Virt.   11  ag  -0.18418 X
-     Occ.    7  ag  ---  Virt.   12  b3u  0.15391 X
-     Occ.    7  ag  ---  Virt.   13  b2u -0.96817 X
+     Occ.    6  b2u ---  Virt.   11  ag   0.18479 X
+     Occ.    7  ag  ---  Virt.   12  b3u  0.13234 X
+     Occ.    7  ag  ---  Virt.   13  b2u  0.97136 X
   ----------------------------------------------------------------------------
-  Root  11 singlet ag             0.444294127 a.u.               12.0899 eV 
+  Root  11 singlet b3g            0.444294121 a.u.               12.0899 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.07059
-     Transition Moments   YY  0.00000  YZ -0.00051  ZZ -0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00635
+     Transition Moments   YY  0.00000  YZ -0.07031  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000023
      Magnetic Dipole                               0.0000000015
      Total Oscillator Strength                     0.0000000038
 
-     Occ.    5  b3u ---  Virt.   10  b1u  0.99484 X
-     Occ.    7  ag  ---  Virt.   17  b2g -0.09686 X
+     Occ.    5  b3u ---  Virt.   10  b1u  0.08951 X
+     Occ.    6  b2u ---  Virt.   10  b1u -0.99083 X
+     Occ.    7  ag  ---  Virt.   17  b3g  0.09647 X
   ----------------------------------------------------------------------------
-  Root  12 singlet ag             0.444294127 a.u.               12.0899 eV 
+  Root  12 singlet b2g            0.444294121 a.u.               12.0899 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00051
-     Transition Moments   YY -0.00000  YZ  0.07059  ZZ  0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.07031
+     Transition Moments   YY -0.00000  YZ -0.00635  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000023
      Magnetic Dipole                               0.0000000015
      Total Oscillator Strength                     0.0000000038
 
-     Occ.    6  b2u ---  Virt.   10  b1u  0.99484 X
-     Occ.    7  ag  ---  Virt.   16  b3g -0.09686 X
+     Occ.    5  b3u ---  Virt.   10  b1u -0.99083 X
+     Occ.    6  b2u ---  Virt.   10  b1u -0.08951 X
+     Occ.    7  ag  ---  Virt.   16  b2g  0.09647 X
   ----------------------------------------------------------------------------
-  Root  13 singlet ag             0.454313934 a.u.               12.3625 eV 
+  Root  13 singlet b1u            0.454313975 a.u.               12.3625 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z -0.84727
-     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.84727
+     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                    0.2174268013
+     Dipole Oscillator Strength                    0.2174270468
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.2174268013
+     Total Oscillator Strength                     0.2174270468
 
      Occ.    4  b1u ---  Virt.   11  ag   0.06956 X
      Occ.    5  b3u ---  Virt.    8  b2g  0.10392 X
-     Occ.    5  b3u ---  Virt.   17  b2g  0.07573 X
+     Occ.    5  b3u ---  Virt.   16  b2g  0.07573 X
      Occ.    6  b2u ---  Virt.    9  b3g  0.10392 X
-     Occ.    6  b2u ---  Virt.   16  b3g  0.07573 X
+     Occ.    6  b2u ---  Virt.   17  b3g  0.07573 X
      Occ.    7  ag  ---  Virt.   10  b1u  0.06939 X
      Occ.    7  ag  ---  Virt.   15  b1u  0.97506 X
   ----------------------------------------------------------------------------
-  Root  14 singlet ag             0.471647187 a.u.               12.8342 eV 
+  Root  14 singlet b3u            0.471647190 a.u.               12.8342 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.04585   Y  0.44433   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                    0.0627377872
+     Transition Moments    X -0.35223   Y -0.27471   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                    0.0627378012
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0627377872
+     Total Oscillator Strength                     0.0627378012
 
-     Occ.    4  b1u ---  Virt.    9  b3g -0.07023 X
-     Occ.    5  b3u ---  Virt.   11  ag   0.10033 X
-     Occ.    6  b2u ---  Virt.   11  ag  -0.97220 X
-     Occ.    7  ag  ---  Virt.   13  b2u  0.18444 X
+     Occ.    4  b1u ---  Virt.    8  b2g  0.05568 X
+     Occ.    5  b3u ---  Virt.   11  ag   0.77068 X
+     Occ.    6  b2u ---  Virt.   11  ag   0.60107 X
+     Occ.    7  ag  ---  Virt.   12  b3u -0.14621 X
+     Occ.    7  ag  ---  Virt.   13  b2u -0.11403 X
   ----------------------------------------------------------------------------
-  Root  15 singlet ag             0.471647187 a.u.               12.8342 eV 
+  Root  15 singlet b2u            0.471647190 a.u.               12.8342 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.44433   Y  0.04585   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                    0.0627377872
+     Transition Moments    X -0.27471   Y  0.35223   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                    0.0627378015
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0627377872
+     Total Oscillator Strength                     0.0627378015
 
-     Occ.    4  b1u ---  Virt.    8  b2g -0.07023 X
-     Occ.    5  b3u ---  Virt.   11  ag  -0.97220 X
-     Occ.    6  b2u ---  Virt.   11  ag  -0.10033 X
-     Occ.    7  ag  ---  Virt.   12  b3u  0.18444 X
+     Occ.    4  b1u ---  Virt.    9  b3g -0.05568 X
+     Occ.    5  b3u ---  Virt.   11  ag   0.60107 X
+     Occ.    6  b2u ---  Virt.   11  ag  -0.77068 X
+     Occ.    7  ag  ---  Virt.   12  b3u -0.11403 X
+     Occ.    7  ag  ---  Virt.   13  b2u  0.14621 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -109.570924062265
-        Excitation energy =      0.336040910130
-     Excited state energy =   -109.234883152135
+      Ground state energy =   -109.570924062248
+        Excitation energy =      0.336040910285
+     Excited state energy =   -109.234883151963
 
-  stored tddft:energy   -109.23488315213470     
+  stored tddft:energy   -109.23488315196286     
 
    15 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
@@ -1426,37 +1448,39 @@
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     15       1     0.13E+00   0.10+100        2.9
-    2     29       1     0.26E-01   0.66E-02        2.8
-    3     57       1     0.73E-02   0.29E-03        5.3
-    4     85       1     0.25E-02   0.24E-04        5.3
-    5    113       1     0.11E-02   0.21E-05        5.4
-    6    141       6     0.51E-03   0.27E-06        5.5
-    7    159      13     0.11E-03   0.40E-07        3.6
-    8    163      15     0.67E-04   0.14E-08        1.2
+    1     15       1     0.13E+00   0.10+100        4.1
+    2     29       1     0.26E-01   0.66E-02        3.8
+    3     57       1     0.73E-02   0.29E-03        7.6
+    4     85       1     0.25E-02   0.24E-04        7.6
+    5    113       1     0.11E-02   0.21E-05        7.4
+    6    141       6     0.51E-03   0.27E-06        7.7
+    7    159      13     0.11E-03   0.40E-07        5.0
+    8    163      15     0.67E-04   0.14E-08        1.5
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state ag       -109.570924062265 a.u.
+  Ground state ag       -109.570924062248 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 triplet ag             0.277219755 a.u.                7.5435 eV 
+  Root   1 triplet b2g            0.277219755 a.u.                7.5435 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    7  ag  ---  Virt.    8  b2g -1.00077 X
-     Occ.    7  ag  ---  Virt.    8  b2g -0.05206 Y
+     Occ.    7  ag  ---  Virt.    8  b2g -0.99404 X
+     Occ.    7  ag  ---  Virt.    8  b2g -0.05171 Y
+     Occ.    7  ag  ---  Virt.    9  b3g  0.11614 X
   ----------------------------------------------------------------------------
-  Root   2 triplet ag             0.277219755 a.u.                7.5435 eV 
+  Root   2 triplet b3g            0.277219755 a.u.                7.5435 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    7  ag  ---  Virt.    9  b3g  1.00077 X
-     Occ.    7  ag  ---  Virt.    9  b3g  0.05206 Y
+     Occ.    7  ag  ---  Virt.    8  b2g  0.11614 X
+     Occ.    7  ag  ---  Virt.    9  b3g  0.99404 X
+     Occ.    7  ag  ---  Virt.    9  b3g  0.05171 Y
   ----------------------------------------------------------------------------
-  Root   3 triplet ag             0.284456613 a.u.                7.7405 eV 
+  Root   3 triplet b1u            0.284456613 a.u.                7.7405 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
@@ -1466,7 +1490,7 @@
      Occ.    6  b2u ---  Virt.    9  b3g -0.70939 X
      Occ.    6  b2u ---  Virt.    9  b3g -0.08069 Y
   ----------------------------------------------------------------------------
-  Root   4 triplet ag             0.310006218 a.u.                8.4357 eV 
+  Root   4 triplet au             0.310006218 a.u.                8.4357 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
@@ -1476,7 +1500,7 @@
      Occ.    6  b2u ---  Virt.    8  b2g -0.70775 X
      Occ.    6  b2u ---  Virt.    8  b2g -0.05033 Y
   ----------------------------------------------------------------------------
-  Root   5 triplet ag             0.310006223 a.u.                8.4357 eV 
+  Root   5 triplet b1u            0.310006223 a.u.                8.4357 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
@@ -1486,7 +1510,7 @@
      Occ.    6  b2u ---  Virt.    9  b3g -0.70775 X
      Occ.    6  b2u ---  Virt.    9  b3g -0.05033 Y
   ----------------------------------------------------------------------------
-  Root   6 triplet ag             0.357474542 a.u.                9.7274 eV 
+  Root   6 triplet au             0.357474542 a.u.                9.7274 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
@@ -1494,41 +1518,41 @@
      Occ.    5  b3u ---  Virt.    9  b3g  0.70711 X
      Occ.    6  b2u ---  Virt.    8  b2g -0.70711 X
   ----------------------------------------------------------------------------
-  Root   7 triplet ag             0.390007868 a.u.               10.6127 eV 
+  Root   7 triplet b1u            0.390007892 a.u.               10.6127 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    7  ag  ---  Virt.   10  b1u  0.99708 X
-     Occ.    7  ag  ---  Virt.   15  b1u -0.06310 X
+     Occ.    7  ag  ---  Virt.   10  b1u -0.99708 X
+     Occ.    7  ag  ---  Virt.   15  b1u  0.06310 X
   ----------------------------------------------------------------------------
-  Root   8 triplet ag             0.391078196 a.u.               10.6418 eV 
+  Root   8 triplet b3u            0.391078196 a.u.               10.6418 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    4  b1u ---  Virt.    8  b2g -0.99631 X
-     Occ.    5  b3u ---  Virt.   11  ag   0.06927 X
+     Occ.    4  b1u ---  Virt.    8  b2g -0.99619 X
+     Occ.    5  b3u ---  Virt.   11  ag   0.06926 X
   ----------------------------------------------------------------------------
-  Root   9 triplet ag             0.391078196 a.u.               10.6418 eV 
+  Root   9 triplet b2u            0.391078196 a.u.               10.6418 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    4  b1u ---  Virt.    9  b3g  0.99631 X
-     Occ.    6  b2u ---  Virt.   11  ag  -0.06927 X
+     Occ.    4  b1u ---  Virt.    9  b3g  0.99619 X
+     Occ.    6  b2u ---  Virt.   11  ag  -0.06926 X
   ----------------------------------------------------------------------------
-  Root  10 triplet ag             0.413983309 a.u.               11.2651 eV 
+  Root  10 triplet ag             0.413983341 a.u.               11.2651 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
      Occ.    5  b3u ---  Virt.   12  b3u -0.06535 X
      Occ.    6  b2u ---  Virt.   13  b2u -0.06535 X
-     Occ.    7  ag  ---  Virt.   11  ag  -0.98452 X
+     Occ.    7  ag  ---  Virt.   11  ag  -0.98453 X
      Occ.    7  ag  ---  Virt.   14  ag  -0.14175 X
   ----------------------------------------------------------------------------
-  Root  11 triplet ag             0.440600456 a.u.               11.9894 eV 
+  Root  11 triplet ag             0.440600627 a.u.               11.9894 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
@@ -1536,49 +1560,49 @@
      Occ.    7  ag  ---  Virt.   11  ag   0.13969 X
      Occ.    7  ag  ---  Virt.   14  ag  -0.98829 X
   ----------------------------------------------------------------------------
-  Root  12 triplet ag             0.441138668 a.u.               12.0040 eV 
+  Root  12 triplet b3u            0.441138685 a.u.               12.0040 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    5  b3u ---  Virt.   11  ag  -0.20664 X
-     Occ.    7  ag  ---  Virt.   12  b3u -0.96948 X
-     Occ.    7  ag  ---  Virt.   13  b2u -0.10722 X
+     Occ.    5  b3u ---  Virt.   11  ag   0.20188 X
+     Occ.    7  ag  ---  Virt.   12  b3u  0.94715 X
+     Occ.    7  ag  ---  Virt.   13  b2u -0.23304 X
   ----------------------------------------------------------------------------
-  Root  13 triplet ag             0.441138668 a.u.               12.0040 eV 
+  Root  13 triplet b2u            0.441138685 a.u.               12.0040 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    6  b2u ---  Virt.   11  ag   0.20664 X
-     Occ.    7  ag  ---  Virt.   12  b3u -0.10722 X
-     Occ.    7  ag  ---  Virt.   13  b2u  0.96948 X
+     Occ.    6  b2u ---  Virt.   11  ag  -0.20188 X
+     Occ.    7  ag  ---  Virt.   12  b3u -0.23304 X
+     Occ.    7  ag  ---  Virt.   13  b2u -0.94715 X
   ----------------------------------------------------------------------------
-  Root  14 triplet ag             0.444325370 a.u.               12.0907 eV 
+  Root  14 triplet b3g            0.444325363 a.u.               12.0907 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    6  b2u ---  Virt.   10  b1u -0.99517 X
-     Occ.    7  ag  ---  Virt.   16  b3g  0.09375 X
+     Occ.    6  b2u ---  Virt.   10  b1u -0.99510 X
+     Occ.    7  ag  ---  Virt.   17  b3g  0.09375 X
   ----------------------------------------------------------------------------
-  Root  15 triplet ag             0.444325370 a.u.               12.0907 eV 
+  Root  15 triplet b2g            0.444325363 a.u.               12.0907 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
 
-     Occ.    5  b3u ---  Virt.   10  b1u  0.99517 X
-     Occ.    7  ag  ---  Virt.   17  b2g -0.09375 X
+     Occ.    5  b3u ---  Virt.   10  b1u  0.99510 X
+     Occ.    7  ag  ---  Virt.   16  b2g -0.09375 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -109.570924062265
-        Excitation energy =      0.277219755450
-     Excited state energy =   -109.293704306815
+      Ground state energy =   -109.570924062248
+        Excitation energy =      0.277219755487
+     Excited state energy =   -109.293704306761
 
-  stored tddft:energy   -109.29370430681547     
+  stored tddft:energy   -109.29370430676080     
 
- Task  times  cpu:       70.2s     wall:       70.2s
+ Task  times  cpu:       97.4s     wall:       97.4s
 
 
                                 NWChem Input Module
@@ -1590,36 +1614,19 @@
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 2992     2984     1.11e+06 4.58e+05 1.32e+05 1532        0      593     
-number of processes/call 4.34e+12 -4.00e+12 -4.16e+12 0.00e+00 0.00e+00
-bytes total:             2.72e+09 3.75e+08 1.00e+09 1.64e+04 0.00e+00 4.74e+03
-bytes remote:            7.83e+07 1.34e+07 5.07e+08 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 37514624 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 88, address 0x7fbb464044b0:
-	type of elements:		double precision
-	number of elements:		6291456
-	address of client space:	0x7fbb46404540
-	index for client space:		17554701759381
-	total number of bytes:		50331800
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        22	        60
-	current total bytes		  50331800	         0
-	maximum total bytes		  51922504	  22512360
-	maximum total K-bytes		     51923	     22513
-	maximum total M-bytes		        52	        23
+	current number of blocks	         0	         0
+	maximum number of blocks	        22	        53
+	current total bytes		         0	         0
+	maximum total bytes		   4244992	  22512392
+	maximum total K-bytes		      4245	     22513
+	maximum total M-bytes		         5	        23
 
 
                                      CITATION
@@ -1655,24 +1662,24 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       70.2s     wall:       70.2s
+ Total times  cpu:       97.5s     wall:       97.5s
diff --git a/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
new file mode 100644
index 0000000000..e7a771a33d
--- /dev/null
+++ b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
@@ -0,0 +1,61 @@
+echo
+
+start 
+
+geometry units au noautoz noautosym noprint
+O 0.000000 0.000000 0.000000 
+Si 3.014576 0.000000 0.000000 
+Si -2.508676 -1.669137 0.090355 
+O 3.981166 -1.323122 -2.508935 
+O 3.870273 2.910825 0.000000 
+O 4.041116 -1.465033 2.376888 
+O -2.655663 -3.328781 -2.400368 
+O -2.480544 -3.435889 2.483573 
+O -4.832471 0.280842 0.142363 
+Si 5.637169 -3.319181 -4.029830 
+Si 5.930953 4.953101 0.791790 
+Si 5.468246 -2.250324 4.885188 
+Si -7.654391 0.847590 1.014023 
+Si -3.158194 -4.857247 5.026302 
+Si -2.974151 -5.921535 -3.888964 
+H 5.270061 -6.079998 -2.949279 
+H 8.494671 -2.562004 -3.822741 
+H 4.688562 -3.250915 -6.887353 
+H 4.114112 -1.013523 7.254688 
+H 5.390639 -5.229699 5.239395 
+H 8.311107 -1.375146 4.719652 
+H 5.236878 7.507709 -0.616368 
+H 5.938739 5.355645 3.732678 
+H 8.621652 4.058320 -0.087848 
+H -1.107625 -8.007345 -2.844945 
+H -5.765149 -6.871347 -3.589463 
+H -2.308182 -5.365343 -6.772894 
+H -2.645080 -3.056162 7.365261 
+H -1.433339 -7.291917 5.351028 
+H -6.013502 -5.704069 4.953988 
+H -8.533456 3.346292 -0.391100 
+H -7.795607 1.205101 3.957357 
+H -9.424475 -1.395251 0.207369 
+end
+
+basis "ao basis" spherical
+*  library "DZVP2 (DFT Orbital)"
+end
+
+basis "cd basis" spherical
+*  library "DGauss A2 DFT Coulomb Fitting"
+end
+
+dft
+noio
+noprint "final vectors analysis" multipole
+tolerances acccoul 10
+convergence damp 70 ncydp 2
+end
+set tolguess 1d-5
+
+set dft:scaladiag e
+
+task dft
+
+
diff --git a/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out
new file mode 100644
index 0000000000..1b80d40c0a
--- /dev/null
+++ b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out
@@ -0,0 +1,599 @@
+ argument  1 = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+
+start
+
+geometry units au noautoz noautosym noprint
+O 0.000000 0.000000 0.000000
+Si 3.014576 0.000000 0.000000
+Si -2.508676 -1.669137 0.090355
+O 3.981166 -1.323122 -2.508935
+O 3.870273 2.910825 0.000000
+O 4.041116 -1.465033 2.376888
+O -2.655663 -3.328781 -2.400368
+O -2.480544 -3.435889 2.483573
+O -4.832471 0.280842 0.142363
+Si 5.637169 -3.319181 -4.029830
+Si 5.930953 4.953101 0.791790
+Si 5.468246 -2.250324 4.885188
+Si -7.654391 0.847590 1.014023
+Si -3.158194 -4.857247 5.026302
+Si -2.974151 -5.921535 -3.888964
+H 5.270061 -6.079998 -2.949279
+H 8.494671 -2.562004 -3.822741
+H 4.688562 -3.250915 -6.887353
+H 4.114112 -1.013523 7.254688
+H 5.390639 -5.229699 5.239395
+H 8.311107 -1.375146 4.719652
+H 5.236878 7.507709 -0.616368
+H 5.938739 5.355645 3.732678
+H 8.621652 4.058320 -0.087848
+H -1.107625 -8.007345 -2.844945
+H -5.765149 -6.871347 -3.589463
+H -2.308182 -5.365343 -6.772894
+H -2.645080 -3.056162 7.365261
+H -1.433339 -7.291917 5.351028
+H -6.013502 -5.704069 4.953988
+H -8.533456 3.346292 -0.391100
+H -7.795607 1.205101 3.957357
+H -9.424475 -1.395251 0.207369
+end
+
+basis "ao basis" spherical
+*  library "DZVP2 (DFT Orbital)"
+end
+
+basis "cd basis" spherical
+*  library "DGauss A2 DFT Coulomb Fitting"
+end
+
+dft
+noio
+noprint "final vectors analysis" multipole
+tolerances acccoul 10
+convergence damp 70 ncydp 2
+end
+set tolguess 1d-5
+
+set dft:scaladiag e
+
+task dft
+
+
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WD86392
+    program         = /Users/edo/nwchem/nwchem-june21/bin/MACX64/nwchem
+    date            = Wed Jun 28 17:21:56 2023
+
+    compiled        = Wed_Jun_28_16:58:59_2023
+    source          = /Users/edo/nwchem/nwchem-june21
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-523-g5d0ab8d56c
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
+    prefix          = dft_siosi3_elpa.
+    data base       = ./dft_siosi3_elpa.db
+    status          = startup
+    nproc           =        3
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                    DZVP2 (DFT Orbital)             on all atoms 
+
+
+
+
+ Summary of "cd basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                DGauss A2 DFT Coulomb Fitting       on all atoms 
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.08144020E+04  0.000781
+  1 S  1.62375320E+03  0.006010
+  1 S  3.70182740E+02  0.030522
+  1 S  1.04974750E+02  0.114009
+  1 S  3.39844220E+01  0.301957
+  1 S  1.19843120E+01  0.457111
+  1 S  4.38597040E+00  0.243248
+
+  2 S  1.06300340E+01 -0.078765
+  2 S  9.39852600E-01  0.570630
+
+  3 S  2.76621300E-01  1.000000
+
+  4 P  6.15442180E+01  0.006624
+  4 P  1.42761940E+01  0.046464
+  4 P  4.33176790E+00  0.174423
+  4 P  1.47660430E+00  0.366612
+  4 P  4.95985700E-01  0.436936
+
+  5 P  1.54483600E-01  1.000000
+
+  6 D  8.00000000E-01  1.000000
+
+  Si (Silicon)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  4.23939270E+04 -0.000590
+  1 S  6.26411290E+03 -0.004648
+  1 S  1.40785520E+03 -0.024247
+  1 S  3.92203960E+02 -0.095679
+  1 S  1.24626880E+02 -0.274817
+  1 S  4.33672480E+01 -0.464024
+  1 S  1.57102370E+01 -0.284712
+
+  2 S  3.52235690E+01  0.090085
+  2 S  3.55172360E+00 -0.576453
+  2 S  1.25288180E+00 -0.500297
+
+  3 S  1.94520470E+00 -0.150764
+  3 S  2.36854700E-01  0.674633
+
+  4 S  8.59243000E-02  1.000000
+
+  5 P  3.68521470E+02  0.003145
+  5 P  8.36558130E+01  0.026245
+  5 P  2.56576850E+01  0.119628
+  5 P  8.99255640E+00  0.320971
+  5 P  3.24806860E+00  0.475024
+  5 P  1.13807290E+00  0.277407
+
+  6 P  5.28409400E-01  0.229109
+  6 P  1.83133700E-01  0.548326
+
+  7 P  6.25550000E-02  1.000000
+
+  8 D  4.50000000E-01  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  5.09991780E+01  0.009661
+  1 S  7.48321810E+00  0.073729
+  1 S  1.77746760E+00  0.295858
+  1 S  5.19329500E-01  0.715905
+
+  2 S  1.54110000E-01  1.000000
+
+  3 P  7.50000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                    DZVP2 (DFT Orbital)            6       14   3s2p1d
+ Si                   DZVP2 (DFT Orbital)            8       18   4s3p1d
+ H                    DZVP2 (DFT Orbital)            3        5   2s1p
+
+
+                      Basis "cd basis" -> "cd basis" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.56600000E+03  1.000000
+
+  2 S  5.70000000E+02  1.000000
+
+  3 S  1.63000000E+02  1.000000
+
+  4 S  4.65000000E+01  1.000000
+
+  5 S  1.70000000E+01  1.000000
+
+  6 P  1.70000000E+01  1.000000
+
+  7 S  3.80000000E+00  1.000000
+
+  8 P  3.80000000E+00  1.000000
+
+  9 S  1.08000000E+00  1.000000
+
+ 10 P  1.08000000E+00  1.000000
+
+ 11 S  3.10000000E-01  1.000000
+
+ 12 P  3.10000000E-01  1.000000
+
+ 13 D  1.70000000E+01  1.000000
+
+ 14 D  3.80000000E+00  1.000000
+
+ 15 D  1.08000000E+00  1.000000
+
+ 16 D  3.10000000E-01  1.000000
+
+  Si (Silicon)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.83000000E+03  1.000000
+
+  2 S  1.96600000E+03  1.000000
+
+  3 S  4.92000000E+02  1.000000
+
+  4 S  1.23000000E+02  1.000000
+
+  5 S  3.07200000E+01  1.000000
+
+  6 S  9.60000000E+00  1.000000
+
+  7 P  9.60000000E+00  1.000000
+
+  8 S  1.92000000E+00  1.000000
+
+  9 P  1.92000000E+00  1.000000
+
+ 10 S  4.80000000E-01  1.000000
+
+ 11 P  4.80000000E-01  1.000000
+
+ 12 S  1.20000000E-01  1.000000
+
+ 13 P  1.20000000E-01  1.000000
+
+ 14 D  9.60000000E+00  1.000000
+
+ 15 D  1.92000000E+00  1.000000
+
+ 16 D  4.80000000E-01  1.000000
+
+ 17 D  1.20000000E-01  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  4.50000000E+01  1.000000
+
+  2 S  7.50000000E+00  1.000000
+
+  3 S  3.00000000E-01  1.000000
+
+  4 S  1.50000000E+00  1.000000
+
+  5 P  1.50000000E+00  1.000000
+
+  6 D  1.50000000E+00  1.000000
+
+
+
+ Summary of "cd basis" -> "cd basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                DGauss A2 DFT Coulomb Fitting     16       40   8s4p4d
+ Si               DGauss A2 DFT Coulomb Fitting     17       41   9s4p4d
+ H                DGauss A2 DFT Coulomb Fitting      6       12   4s1p1d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                    DZVP2 (DFT Orbital)            6       14   3s2p1d
+ Si                   DZVP2 (DFT Orbital)            8       18   4s3p1d
+ H                    DZVP2 (DFT Orbital)            3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    33
+          No. of electrons :   186
+           Alpha electrons :    93
+            Beta electrons :    93
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:   332
+                     number of shells:   160
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:   824
+                     number of shells:   356
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+                      VWN V Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49          16.0       434
+          Si                  1.10       88          19.0       590
+          H                   0.35       45          20.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:  1857
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping(70%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:       -2842.83756834
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =   -2848.848664
+ 1-e energy   =   -8549.719214
+ 2-e energy   =    3387.628173
+ HOMO         =      -0.372773
+ LUMO         =      -0.025221
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_siosi3_elpa.movecs
+   Time after variat. SCF:      2.4
+
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:        90824576.
+            This is reduced with Schwarz screening to:        36754520.
+            Incore requires a per proc buffer size of:        11179209.
+          Minimum dble words available (all nodes) is:        52399532
+                   This is reduced (for later use) to:        51586115
+                      proc 0 Suggested buffer size is:        11179209
+                         Max Suggested buffer size is:        11453601
+                              no. integral batches is:            1000
+
+          11.179 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      3.7
+
+ Grid_pts file          = ./dft_siosi3_elpa.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =    132        Max. recs in file   =    499411
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       24.56            24564924
+          Stack Space remaining (MW):       15.03            15031036
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d=70,ls=0.0,diis     1  -2840.8642424415 -5.15D+03  1.06D-02  4.45D+00     6.6
+ d=70,ls=0.0,diis     2  -2840.9887143952 -1.24D-01  3.93D-03  9.11D-01     8.3
+ d= 0,ls=0.0,diis     3  -2841.0614615666 -7.27D-02  2.20D-03  4.96D-01    10.1
+ d= 0,ls=0.0,diis     4  -2841.2430102483 -1.82D-01  6.57D-04  6.13D-02    11.7
+ d= 0,ls=0.0,diis     5  -2841.2505136462 -7.50D-03  1.89D-04  9.04D-03    13.3
+  Resetting Diis
+ d= 0,ls=0.0,diis     6  -2841.2514250162 -9.11D-04  3.93D-05  3.23D-04    15.5
+ d= 0,ls=0.0,diis     7  -2841.2514618562 -3.68D-05  2.47D-05  1.62D-05    17.7
+ d= 0,ls=0.0,diis     8  -2841.2514562228  5.63D-06  1.54D-05  7.18D-05    19.9
+ d= 0,ls=0.0,diis     9  -2841.2514637298 -7.51D-06  2.34D-06  6.55D-07    22.2
+ d= 0,ls=0.0,diis    10  -2841.2514638222 -9.24D-08  4.30D-07  3.59D-08    24.4
+
+
+         Total DFT energy =    -2841.251463822197
+      One electron energy =    -8562.133233988061
+           Coulomb energy =     3628.682421939473
+    Exchange-Corr. energy =     -221.043028547007
+ Nuclear repulsion energy =     2313.242376773399
+
+ Numeric. integr. density =      186.000135796820
+
+     Total iterative time =     20.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.00952295 y =   0.03028985 z =  -0.02257135
+
+ moments of inertia (a.u.)
+ ------------------
+        6246.693956998223       -1350.867456527316         178.358701865298
+       -1350.867456527316       10287.349148271958        -337.687957306077
+         178.358701865298        -337.687957306077       10500.339172729240
+
+ Task  times  cpu:       24.5s     wall:       24.5s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        26	        55
+	current total bytes		         0	         0
+	maximum total bytes		  13195640	 109490280
+	maximum total K-bytes		     13196	    109491
+	maximum total M-bytes		        14	       110
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       24.5s     wall:       24.5s
diff --git a/QA/tests/dftd3_c6cn/dftd3_c6cn.nw b/QA/tests/dftd3_c6cn/dftd3_c6cn.nw
new file mode 100644
index 0000000000..2f35714aa3
--- /dev/null
+++ b/QA/tests/dftd3_c6cn/dftd3_c6cn.nw
@@ -0,0 +1,62 @@
+echo
+charge 0
+
+geometry noautoz
+O          0.92504        0.99938        2.07185
+O          1.68765        1.57908       -0.29568
+H          3.55204        2.68516        0.28628
+C          0.29661        0.89268        3.31517
+C          2.11209        1.80315        2.02170
+C          2.43675        2.01653        0.57987
+H          0.67784        1.56486        4.44460
+O         -1.08891       -0.62239        2.15648
+O         -1.72707       -1.54708       -0.16299
+H         -3.68169       -2.46110        0.48375
+C         -0.80690        0.02845        3.35278
+C         -2.33997       -1.33013        2.13140
+C         -2.56045       -1.79603        0.72196
+H         -1.50976       -0.14582        4.51669
+Ca         0.00000        0.00000        0.00000
+O         -0.92505        0.99938       -2.07185
+O         -1.68765        1.57908        0.29568
+H         -3.55205        2.68516       -0.28628
+C         -0.29662        0.89268       -3.31516
+C         -2.11210        1.80315       -2.02170
+C         -2.43676        2.01653       -0.57987
+H         -0.67784        1.56486       -4.44460
+O          1.08890       -0.62239       -2.15647
+O          1.72706       -1.54708        0.16299
+H          3.68169       -2.46110       -0.48374
+C          0.80690        0.02845       -3.35278
+C          2.33996       -1.33013       -2.13140
+C          2.56044       -1.79603       -0.72196
+H          1.50975       -0.14582       -4.51669
+H          2.97119        1.25775        2.53560
+H          1.91900        2.79894        2.54200
+H          1.85225        2.99521        0.59220
+H         -3.18534       -0.63249        2.44484
+H         -2.28804       -2.21902        2.84328
+H         -2.02490       -2.77456        0.95706
+H         -2.97119        1.25775       -2.53560
+H         -1.91901        2.79894       -2.54200
+H         -1.85225        2.99521       -0.59220
+H          3.18533       -0.63249       -2.44484
+H          2.28803       -2.21902       -2.84328
+H          2.02489       -2.77456       -0.95706
+
+end 
+
+basis "ao basis" spherical
+* library def2-svp
+end
+
+
+
+dft
+direct
+xc cpbe96 xpbe96
+adft
+disp vdw 4
+convergence fast
+end
+task dft
diff --git a/QA/tests/dftd3_c6cn/dftd3_c6cn.out b/QA/tests/dftd3_c6cn/dftd3_c6cn.out
new file mode 100644
index 0000000000..c2873421f2
--- /dev/null
+++ b/QA/tests/dftd3_c6cn/dftd3_c6cn.out
@@ -0,0 +1,5109 @@
+ argument  1 = dftd3_c6cn.nw
+ 
+
+
+============================== echo of input deck ==============================
+echo
+charge 0
+
+geometry noautoz
+O          0.92504        0.99938        2.07185
+O          1.68765        1.57908       -0.29568
+H          3.55204        2.68516        0.28628
+C          0.29661        0.89268        3.31517
+C          2.11209        1.80315        2.02170
+C          2.43675        2.01653        0.57987
+H          0.67784        1.56486        4.44460
+O         -1.08891       -0.62239        2.15648
+O         -1.72707       -1.54708       -0.16299
+H         -3.68169       -2.46110        0.48375
+C         -0.80690        0.02845        3.35278
+C         -2.33997       -1.33013        2.13140
+C         -2.56045       -1.79603        0.72196
+H         -1.50976       -0.14582        4.51669
+Ca         0.00000        0.00000        0.00000
+O         -0.92505        0.99938       -2.07185
+O         -1.68765        1.57908        0.29568
+H         -3.55205        2.68516       -0.28628
+C         -0.29662        0.89268       -3.31516
+C         -2.11210        1.80315       -2.02170
+C         -2.43676        2.01653       -0.57987
+H         -0.67784        1.56486       -4.44460
+O          1.08890       -0.62239       -2.15647
+O          1.72706       -1.54708        0.16299
+H          3.68169       -2.46110       -0.48374
+C          0.80690        0.02845       -3.35278
+C          2.33996       -1.33013       -2.13140
+C          2.56044       -1.79603       -0.72196
+H          1.50975       -0.14582       -4.51669
+H          2.97119        1.25775        2.53560
+H          1.91900        2.79894        2.54200
+H          1.85225        2.99521        0.59220
+H         -3.18534       -0.63249        2.44484
+H         -2.28804       -2.21902        2.84328
+H         -2.02490       -2.77456        0.95706
+H         -2.97119        1.25775       -2.53560
+H         -1.91901        2.79894       -2.54200
+H         -1.85225        2.99521       -0.59220
+H          3.18533       -0.63249       -2.44484
+H          2.28803       -2.21902       -2.84328
+H          2.02489       -2.77456       -0.95706
+
+end
+
+basis "ao basis" spherical
+* library def2-svp
+end
+
+
+
+dft
+direct
+xc cpbe96 xpbe96
+adft
+disp vdw 4
+convergence fast
+end
+task dft
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = durian
+    program         = ../nwchem.oct/bin/LINUX64/nwchem
+    date            = Wed Jan 18 17:23:33 2023
+
+    compiled        = Wed_Jan_18_17:22:36_2023
+    source          = /home/edo/nwchem/nwchem.oct
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-2075-g1766b18b9d
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = dftd3_c6cn.nw
+    prefix          = dftd3_c6cn.
+    data base       = ./dftd3_c6cn.db
+    status          = restart
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =  283637708 doubles =   2164.0 Mbytes
+    stack    =  283637711 doubles =   2164.0 Mbytes
+    global   =  162078691 doubles =   1236.6 Mbytes (distinct from heap & stack)
+    total    =  729354110 doubles =   5564.5 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+           Previous task information
+           -------------------------
+
+    Theory    = dft                             
+    Operation =                               
+    Status    = fail                          
+    Qmmm      = F
+    Ignore    = F
+
+ 
+           Geometries in the database
+           --------------------------
+ 
+       Name                              Natoms  Last Modified
+       --------------------------------  ------  ------------------------
+    1  geometry                              41  Wed Jan 18 17:23:26 2023  
+ 
+  The geometry named "geometry" is the default for restart
+ 
+ 
+ 
+           Basis sets in the database
+           --------------------------
+ 
+       Name                              Natoms  Last Modified
+        --------------------------------  ------  ------------------------
+    1  ao basis                               0  Wed Jan 18 17:23:26 2023  
+ 
+  The basis set named "ao basis" is the default AO basis for restart
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2  symmetry detected
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     1.57325001    -1.63497862     0.81723511
+    2 O                    8.0000     1.48715849     0.85085181     1.39693511
+    3 H                    1.0000     3.43840799     0.93612521     2.50301511
+    4 C                    6.0000     1.40404232    -3.01777478     0.71053511
+    5 C                    6.0000     2.67283822    -1.18496920     1.62100511
+    6 C                    6.0000     2.48893475     0.28147458     1.83438511
+    7 H                    1.0000     2.14592766    -3.95081393     1.38271511
+    8 O                    8.0000    -0.29246821    -2.39803271    -0.80453489
+    9 O                    8.0000    -1.67988804    -0.43277642    -1.72922489
+   10 H                    1.0000    -3.29904498    -1.70445085    -2.64324489
+   11 C                    6.0000     0.37877803    -3.42764475    -0.15369489
+   12 C                    6.0000    -1.47779613    -2.79900353    -1.51227489
+   13 C                    6.0000    -2.16349760    -1.54802550    -1.97817489
+   14 H                    1.0000     0.11261518    -4.76100478    -0.32796489
+   15 Ca                  20.0000     0.00000000     0.00000000    -0.18214489
+   16 O                    8.0000    -1.57325001     1.63497862     0.81723511
+   17 O                    8.0000    -1.48715849    -0.85085181     1.39693511
+   18 H                    1.0000    -3.43840799    -0.93612521     2.50301511
+   19 C                    6.0000    -1.40404232     3.01777478     0.71053511
+   20 C                    6.0000    -2.67283822     1.18496920     1.62100511
+   21 C                    6.0000    -2.48893475    -0.28147458     1.83438511
+   22 H                    1.0000    -2.14592766     3.95081393     1.38271511
+   23 O                    8.0000     0.29246821     2.39803271    -0.80453489
+   24 O                    8.0000     1.67988804     0.43277642    -1.72922489
+   25 H                    1.0000     3.29904498     1.70445085    -2.64324489
+   26 C                    6.0000    -0.37877803     3.42764475    -0.15369489
+   27 C                    6.0000     1.47779613     2.79900353    -1.51227489
+   28 C                    6.0000     2.16349760     1.54802550    -1.97817489
+   29 H                    1.0000    -0.11261518     4.76100478    -0.32796489
+   30 H                    1.0000     3.65534837    -1.37683174     1.07560511
+   31 H                    1.0000     2.66777495    -1.73991983     2.61679511
+   32 H                    1.0000     1.94330025     0.07151956     2.81306511
+   33 H                    1.0000    -2.16663093    -3.38072657    -0.81463489
+   34 H                    1.0000    -1.18736530    -3.45101564    -2.40116489
+   35 H                    1.0000    -1.57994550    -1.58743057    -2.95670489
+   36 H                    1.0000    -3.65534837     1.37683174     1.07560511
+   37 H                    1.0000    -2.66777495     1.73991983     2.61679511
+   38 H                    1.0000    -1.94330025    -0.07151956     2.81306511
+   39 H                    1.0000     2.16663093     3.38072657    -0.81463489
+   40 H                    1.0000     1.18736530     3.45101564    -2.40116489
+   41 H                    1.0000     1.57994550     1.58743057    -2.95670489
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+      C                 12.000000
+      Ca                39.962590
+ 
+
+ Effective nuclear repulsion energy (a.u.)    2307.7731316294
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2        
+ Group number              4
+ Group order               2
+ No. of unique centers    21
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5    6    7    8    9   10   11   12   13   14   15
+    30   31   32   33   34   35
+ 
+ 
+            XYZ format geometry
+            -------------------
+    41
+ geometry
+ O                     1.57325001    -1.63497862     0.81723511
+ O                     1.48715849     0.85085181     1.39693511
+ H                     3.43840799     0.93612521     2.50301511
+ C                     1.40404232    -3.01777478     0.71053511
+ C                     2.67283822    -1.18496920     1.62100511
+ C                     2.48893475     0.28147458     1.83438511
+ H                     2.14592766    -3.95081393     1.38271511
+ O                    -0.29246821    -2.39803271    -0.80453489
+ O                    -1.67988804    -0.43277642    -1.72922489
+ H                    -3.29904498    -1.70445085    -2.64324489
+ C                     0.37877803    -3.42764475    -0.15369489
+ C                    -1.47779613    -2.79900353    -1.51227489
+ C                    -2.16349760    -1.54802550    -1.97817489
+ H                     0.11261518    -4.76100478    -0.32796489
+ Ca                    0.00000000     0.00000000    -0.18214489
+ O                    -1.57325001     1.63497862     0.81723511
+ O                    -1.48715849    -0.85085181     1.39693511
+ H                    -3.43840799    -0.93612521     2.50301511
+ C                    -1.40404232     3.01777478     0.71053511
+ C                    -2.67283822     1.18496920     1.62100511
+ C                    -2.48893475    -0.28147458     1.83438511
+ H                    -2.14592766     3.95081393     1.38271511
+ O                     0.29246821     2.39803271    -0.80453489
+ O                     1.67988804     0.43277642    -1.72922489
+ H                     3.29904498     1.70445085    -2.64324489
+ C                    -0.37877803     3.42764475    -0.15369489
+ C                     1.47779613     2.79900353    -1.51227489
+ C                     2.16349760     1.54802550    -1.97817489
+ H                    -0.11261518     4.76100478    -0.32796489
+ H                     3.65534837    -1.37683174     1.07560511
+ H                     2.66777495    -1.73991983     2.61679511
+ H                     1.94330025     0.07151956     2.81306511
+ H                    -2.16663093    -3.38072657    -0.81463489
+ H                    -1.18736530    -3.45101564    -2.40116489
+ H                    -1.57994550    -1.58743057    -2.95670489
+ H                    -3.65534837     1.37683174     1.07560511
+ H                    -2.66777495     1.73991983     2.61679511
+ H                    -1.94330025    -0.07151956     2.81306511
+ H                     2.16663093     3.38072657    -0.81463489
+ H                     1.18736530     3.45101564    -2.40116489
+ H                     1.57994550     1.58743057    -2.95670489
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    4 C                |   1 O                |     2.64031  |     1.39719
+    5 C                |   1 O                |     2.71072  |     1.43445
+    6 C                |   2 O                |     2.32913  |     1.23252
+    6 C                |   5 C                |     2.82184  |     1.49325
+   11 C                |   4 C                |     2.64970  |     1.40216
+   11 C                |   8 O                |     2.62819  |     1.39078
+   12 C                |   8 O                |     2.71666  |     1.43759
+   13 C                |   9 O                |     2.34481  |     1.24082
+   13 C                |  12 C                |     2.83597  |     1.50073
+   15 Ca               |   1 O                |     4.68524  |     2.47932
+   15 Ca               |   2 O                |     4.40314  |     2.33004
+   15 Ca               |   8 O                |     4.71428  |     2.49469
+   15 Ca               |   9 O                |     4.39245  |     2.32439
+   16 O                |  15 Ca               |     4.68524  |     2.47932
+   17 O                |  15 Ca               |     4.40314  |     2.33004
+   19 C                |  16 O                |     2.64031  |     1.39719
+   20 C                |  16 O                |     2.71072  |     1.43445
+   21 C                |  17 O                |     2.32913  |     1.23252
+   21 C                |  20 C                |     2.82184  |     1.49325
+   23 O                |  15 Ca               |     4.71428  |     2.49469
+   24 O                |  15 Ca               |     4.39245  |     2.32439
+   26 C                |  19 C                |     2.64970  |     1.40216
+   26 C                |  23 O                |     2.62819  |     1.39078
+   27 C                |  23 O                |     2.71666  |     1.43759
+   28 C                |  24 O                |     2.34481  |     1.24082
+   28 C                |  27 C                |     2.83597  |     1.50073
+   30 H                |   5 C                |     2.15429  |     1.14000
+   31 H                |   5 C                |     2.15428  |     1.14000
+   32 H                |   6 C                |     2.15430  |     1.14001
+   33 H                |  12 C                |     2.15428  |     1.14000
+   34 H                |  12 C                |     2.15428  |     1.14000
+   35 H                |  13 C                |     2.15429  |     1.14000
+   36 H                |  20 C                |     2.15429  |     1.14000
+   37 H                |  20 C                |     2.15428  |     1.14000
+   38 H                |  21 C                |     2.15430  |     1.14001
+   39 H                |  27 C                |     2.15428  |     1.14000
+   40 H                |  27 C                |     2.15428  |     1.14000
+   41 H                |  28 C                |     2.15429  |     1.14000
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:         38
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    4 C                |   1 O                |   5 C                |   116.49
+    4 C                |   1 O                |  15 Ca               |   123.03
+    5 C                |   1 O                |  15 Ca               |   120.36
+    6 C                |   2 O                |  15 Ca               |   126.20
+    1 O                |   4 C                |  11 C                |   115.15
+    1 O                |   5 C                |   6 C                |   107.08
+    1 O                |   5 C                |  30 H                |   109.86
+    1 O                |   5 C                |  31 H                |   109.47
+    6 C                |   5 C                |  30 H                |   109.86
+    6 C                |   5 C                |  31 H                |   110.65
+   30 H                |   5 C                |  31 H                |   109.86
+    2 O                |   6 C                |   5 C                |   120.20
+    2 O                |   6 C                |  32 H                |    90.04
+    5 C                |   6 C                |  32 H                |    90.04
+   11 C                |   8 O                |  12 C                |   114.95
+   11 C                |   8 O                |  15 Ca               |   122.57
+   12 C                |   8 O                |  15 Ca               |   119.18
+   13 C                |   9 O                |  15 Ca               |   125.63
+    4 C                |  11 C                |   8 O                |   115.15
+    8 O                |  12 C                |  13 C                |   107.28
+    8 O                |  12 C                |  33 H                |   109.83
+    8 O                |  12 C                |  34 H                |   109.47
+   13 C                |  12 C                |  33 H                |   109.83
+   13 C                |  12 C                |  34 H                |   110.55
+   33 H                |  12 C                |  34 H                |   109.83
+    9 O                |  13 C                |  12 C                |   120.59
+    9 O                |  13 C                |  35 H                |    90.22
+   12 C                |  13 C                |  35 H                |    90.22
+    1 O                |  15 Ca               |   2 O                |    64.06
+    1 O                |  15 Ca               |   8 O                |    62.68
+    1 O                |  15 Ca               |   9 O                |   127.16
+    1 O                |  15 Ca               |  16 O                |   132.46
+    1 O                |  15 Ca               |  17 O                |    83.74
+    1 O                |  15 Ca               |  23 O                |   131.31
+    1 O                |  15 Ca               |  24 O                |    86.13
+    2 O                |  15 Ca               |   8 O                |   126.51
+    2 O                |  15 Ca               |   9 O                |   168.62
+    2 O                |  15 Ca               |  16 O                |    83.74
+    2 O                |  15 Ca               |  17 O                |    94.67
+    2 O                |  15 Ca               |  23 O                |    75.12
+    2 O                |  15 Ca               |  24 O                |    85.51
+    8 O                |  15 Ca               |   9 O                |    64.55
+    8 O                |  15 Ca               |  16 O                |   131.31
+    8 O                |  15 Ca               |  17 O                |    75.12
+    8 O                |  15 Ca               |  23 O                |   151.11
+    8 O                |  15 Ca               |  24 O                |    95.60
+    9 O                |  15 Ca               |  16 O                |    86.13
+    9 O                |  15 Ca               |  17 O                |    85.51
+    9 O                |  15 Ca               |  23 O                |    95.60
+    9 O                |  15 Ca               |  24 O                |    96.55
+   16 O                |  15 Ca               |  17 O                |    64.06
+   16 O                |  15 Ca               |  23 O                |    62.68
+   16 O                |  15 Ca               |  24 O                |   127.16
+   17 O                |  15 Ca               |  23 O                |   126.51
+   17 O                |  15 Ca               |  24 O                |   168.62
+   23 O                |  15 Ca               |  24 O                |    64.55
+   15 Ca               |  16 O                |  19 C                |   123.03
+   15 Ca               |  16 O                |  20 C                |   120.36
+   19 C                |  16 O                |  20 C                |   116.49
+   15 Ca               |  17 O                |  21 C                |   126.20
+   16 O                |  19 C                |  26 C                |   115.15
+   16 O                |  20 C                |  21 C                |   107.08
+   16 O                |  20 C                |  36 H                |   109.86
+   16 O                |  20 C                |  37 H                |   109.47
+   21 C                |  20 C                |  36 H                |   109.86
+   21 C                |  20 C                |  37 H                |   110.65
+   36 H                |  20 C                |  37 H                |   109.86
+   17 O                |  21 C                |  20 C                |   120.20
+   17 O                |  21 C                |  38 H                |    90.04
+   20 C                |  21 C                |  38 H                |    90.04
+   15 Ca               |  23 O                |  26 C                |   122.57
+   15 Ca               |  23 O                |  27 C                |   119.18
+   26 C                |  23 O                |  27 C                |   114.95
+   15 Ca               |  24 O                |  28 C                |   125.63
+   19 C                |  26 C                |  23 O                |   115.15
+   23 O                |  27 C                |  28 C                |   107.28
+   23 O                |  27 C                |  39 H                |   109.83
+   23 O                |  27 C                |  40 H                |   109.47
+   28 C                |  27 C                |  39 H                |   109.83
+   28 C                |  27 C                |  40 H                |   110.55
+   39 H                |  27 C                |  40 H                |   109.83
+   24 O                |  28 C                |  27 C                |   120.59
+   24 O                |  28 C                |  41 H                |    90.22
+   27 C                |  28 C                |  41 H                |    90.22
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:         84
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                          def2-svp                  on all atoms 
+
+
+  pbe96 is a nonlocal functional; adding pw91lda local functional. 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.26617678E+03 -0.005343
+  1 S  3.40870102E+02 -0.039890
+  1 S  7.73631352E+01 -0.178539
+  1 S  2.14796449E+01 -0.464277
+  1 S  6.65894331E+00 -0.443097
+ 
+  2 S  8.09759757E-01  1.000000
+ 
+  3 S  2.55307722E-01  1.000000
+ 
+  4 P  1.77215043E+01  0.043395
+  4 P  3.86355054E+00  0.230941
+  4 P  1.04809209E+00  0.513753
+ 
+  5 P  2.76415444E-01  1.000000
+ 
+  6 D  1.20000000E+00  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30107010E+01  0.019682
+  1 S  1.96225720E+00  0.137965
+  1 S  4.44537960E-01  0.478319
+ 
+  2 S  1.21949620E-01  1.000000
+ 
+  3 P  8.00000000E-01  1.000000
+ 
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.23840169E+03  0.005457
+  1 S  1.86290050E+02  0.040638
+  1 S  4.22511763E+01  0.180256
+  1 S  1.16765579E+01  0.463151
+  1 S  3.59305065E+00  0.440872
+ 
+  2 S  4.02451474E-01  1.000000
+ 
+  3 S  1.30901827E-01  1.000000
+ 
+  4 P  9.46809706E+00  0.038388
+  4 P  2.01035451E+00  0.211170
+  4 P  5.47710047E-01  0.513282
+ 
+  5 P  1.52686138E-01  1.000000
+ 
+  6 D  8.00000000E-01  1.000000
+ 
+  Ca (Calcium)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.51387139E+04  0.003948
+  1 S  5.27641113E+03  0.030234
+  1 S  1.20046926E+03  0.149520
+  1 S  3.38718105E+02  0.515973
+  1 S  1.09853859E+02  1.033951
+  1 S  3.76088803E+01  0.769379
+ 
+  2 S  7.31079776E+01 -0.282685
+  2 S  8.24077057E+00  1.679609
+  2 S  3.29598130E+00  1.280377
+ 
+  3 S  5.23418009E+00 -0.007687
+  3 S  8.41872205E-01  0.025382
+  3 S  3.65102940E-01  0.016512
+ 
+  4 S  5.12224029E-02  1.000000
+ 
+  5 S  1.98251114E-02  1.000000
+ 
+  6 P  4.13113139E+02  0.020327
+  6 P  9.69357862E+01  0.147303
+  6 P  3.03721547E+01  0.548872
+  6 P  1.06847768E+01  1.044066
+  6 P  3.88212584E+00  0.686535
+ 
+  7 P  1.79930163E+00  0.754102
+  7 P  6.91890565E-01  1.340930
+  7 P  2.63640241E-01  0.563920
+ 
+  8 P  7.49790000E-02  1.000000
+ 
+  9 D  5.49790939E+00  0.073770
+  9 D  1.31771280E+00  0.260529
+  9 D  3.21886826E-01  0.452338
+ 
+ 10 D  7.05286149E-02  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          def2-svp                 6       14   3s2p1d
+ H                          def2-svp                 3        5   2s1p
+ C                          def2-svp                 6       14   3s2p1d
+ Ca                         def2-svp                10       24   5s3p2d
+
+
+                      Basis "cd basis" -> "" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.87682166E+03  0.144356
+  1 S  1.00474430E+03  0.292004
+  1 S  3.69757995E+02  1.025852
+  1 S  1.42944240E+02  2.287552
+  1 S  5.78366425E+01  3.608024
+  1 S  2.43864983E+01  2.373787
+  1 S  1.06622662E+01  0.048941
+ 
+  2 S  4.80704370E+00  1.000000
+ 
+  3 S  2.22107700E+00  1.000000
+ 
+  4 S  1.04477950E+00  1.000000
+ 
+  5 S  4.96842500E-01  1.000000
+ 
+  6 S  2.37138400E-01  1.000000
+ 
+  7 P  6.42613382E+01 -0.012666
+  7 P  1.63006076E+01 -0.037874
+ 
+  8 P  4.35505420E+00  1.000000
+ 
+  9 P  1.20195540E+00  1.000000
+ 
+ 10 P  3.35419600E-01  1.000000
+ 
+ 11 D  9.21466110E+00 -0.059791
+ 11 D  2.84352510E+00 -0.084672
+ 
+ 12 D  9.95575900E-01  1.000000
+ 
+ 13 D  3.64944100E-01  1.000000
+ 
+ 14 F  2.64201150E+00  1.000000
+ 14 F  7.34561300E-01  1.000000
+ 
+ 15 G  1.39310000E+00  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.56752927E+01  0.018689
+  1 S  3.60635780E+00  0.063167
+  1 S  1.20800160E+00  0.120461
+ 
+  2 S  4.72679400E-01  1.000000
+ 
+  3 S  2.01810000E-01  1.000000
+ 
+  4 P  2.02813650E+00  1.000000
+  4 P  5.35873000E-01  1.000000
+ 
+  5 D  2.21651240E+00  1.000000
+ 
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.86109163E+03  0.074417
+  1 S  6.42993976E+02  0.165396
+  1 S  2.35110572E+02  0.557648
+  1 S  9.07028894E+01  1.310830
+  1 S  3.67794552E+01  2.169468
+  1 S  1.56046273E+01  1.766885
+  1 S  6.89072940E+00  0.293077
+ 
+  2 S  3.14788500E+00  1.000000
+ 
+  3 S  1.47772870E+00  1.000000
+ 
+  4 S  7.07646600E-01  1.000000
+ 
+  5 S  3.43012200E-01  1.000000
+ 
+  6 S  1.66945300E-01  1.000000
+ 
+  7 P  1.35472892E+01 -0.020648
+  7 P  5.46694190E+00 -0.011528
+ 
+  8 P  2.17517210E+00  1.000000
+ 
+  9 P  8.58219400E-01  1.000000
+ 
+ 10 P  3.37672000E-01  1.000000
+ 
+ 11 D  5.92872530E+00 -0.022595
+ 11 D  1.98092090E+00 -0.047683
+ 
+ 12 D  8.05541700E-01  1.000000
+ 
+ 13 D  3.53124400E-01  1.000000
+ 
+ 14 F  1.67556260E+00  0.008880
+ 14 F  5.99753600E-01  0.006990
+ 
+ 15 G  1.00246000E+00  1.000000
+ 
+  Ca (Calcium)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.79176370E+04  0.683165
+  1 S  8.06145969E+03  0.391831
+  1 S  3.60134247E+03  2.639130
+  1 S  1.62001226E+03  4.373424
+  1 S  7.78428485E+02  9.572279
+  1 S  3.57755424E+02 13.171518
+  1 S  1.72702605E+02  8.997857
+  1 S  8.49193850E+01 -0.454548
+  1 S  4.10281476E+01 -0.498741
+  1 S  2.01494249E+01  9.207937
+  1 S  1.02489427E+01  7.230122
+  1 S  5.05551490E+00 -1.903949
+ 
+  2 S  2.62238940E+00  1.000000
+ 
+  3 S  1.34588640E+00  1.000000
+ 
+  4 S  6.96338100E-01  1.000000
+ 
+  5 S  3.56506900E-01  1.000000
+ 
+  6 S  1.85382900E-01  1.000000
+ 
+  7 S  9.75465000E-02  1.000000
+ 
+  8 S  5.08517000E-02  1.000000
+ 
+  9 P  1.25452782E+01 -0.006007
+  9 P  3.50254090E+00 -0.006606
+ 
+ 10 P  1.00110180E+00  1.000000
+ 
+ 11 P  2.90272100E-01  1.000000
+ 
+ 12 P  8.45726000E-02  1.000000
+ 
+ 13 D  9.50069870E+00  0.001266
+ 13 D  3.02100150E+00  0.002940
+ 
+ 14 D  9.76366800E-01  1.000000
+ 
+ 15 D  3.18691800E-01  1.000000
+ 
+ 16 D  1.04368700E-01  1.000000
+ 
+ 17 F  2.45319310E+00 -0.008331
+ 17 F  7.22936500E-01 -0.000644
+ 17 F  2.11712100E-01  0.002125
+ 
+ 18 G  9.85487500E-01  1.000000
+ 
+
+
+ Summary of "cd basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                  weigend coulomb fitting         15       49   6s4p3d1f1g
+ H                  weigend coulomb fitting          5       11   3s1p1d
+ C                  weigend coulomb fitting         15       49   6s4p3d1f1g
+ Ca                 weigend coulomb fitting         18       56   8s4p4d1f1g
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          def2-svp                 6       14   3s2p1d
+ H                          def2-svp                 3        5   2s1p
+ C                          def2-svp                 6       14   3s2p1d
+ Ca                         def2-svp                10       24   5s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a         204
+        b         200
+ 
+  max2e                     50625
+  mem2                   3995439
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    41
+          No. of electrons :   176
+           Alpha electrons :    88
+            Beta electrons :    88
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   404
+                     number of shells:   190
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:  1256
+                     number of shells:   418
+          An Exch-Corr fitting basis will be used.
+          XC basis - number of functions:  1256
+                     number of shells:   418
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          PerdewBurkeErnzerhof Exchange Functional  1.000          
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+           PerdewBurkeErnz. Correlation Functional  1.000 non-local
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49          14.0       434
+          H                   0.35       45          15.0       434
+          C                   0.70       49          15.0       434
+          Ca                  1.80      112          11.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:  1052
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping(40%)  Levelshifting(0.0)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:   50 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+      Dispersion Parameters
+      ---------------------
+
+           DFT-D3BJ Model   
+          s6 scale factor  :        1.000000000000
+          s8 scale factor  :        0.787500000000
+          a1 parameter     :        0.428900000000
+          a2 parameter     :        4.440700000000
+              vdW contrib  :       -0.048085148437
+
+
+ !! nbf/nmo/basis-name mismatch 
+           nbf= 404 nbf_file= 126
+           nmo= 404 nmo_file= 126
+           basis="ao basis" basis_file="ao basis"
+
+  Either an incorrect movecs file was 
+ specified, or linear dependence has changed,
+  or the basis name was changed. 
+
+ Loading old vectors from job with title :
+
+
+
+ 
+  Load of old vectors failed.   Forcing atomic density guess
+ 
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:       -1735.67324142
+  WARNING: movecs_in_org=./dftd3_c6cn.movecs not equal to movecs_in=atomic
+   Time after variat. SCF:      2.5
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:       204999296.
+            This is reduced with Schwarz screening to:        73150696.
+            Incore requires a per proc buffer size of:        66217577.
+          Minimum dble words available (all nodes) is:       567222060
+                   This is reduced (for later use) to:       564596898
+                      proc 0 Suggested buffer size is:        66217577
+                         Max Suggested buffer size is:        66217577
+                              no. integral batches is:            1722
+
+          Incore memory use for 3-center 2e- integrals is turned off. 
+   Time prior to 1st pass:      2.5
+
+ Grid_pts file          = ./dftd3_c6cn.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =    224        Max. recs in file   =    799870
+
+ Grid integrated density:     176.001590714188
+ Requested integration accuracy:   0.10E-05
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):      280.84           280835188
+          Stack Space remaining (MW):      283.63           283633564
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d=40,ls=0.0,diis     1  -1749.6966330194 -4.06D+03  1.75D-02  2.25D+02    24.7
+ Grid integrated density:     176.001463198804
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis     2  -1747.1805575046  2.52D+00  4.78D-02  3.63D+01    58.1
+ Grid integrated density:     176.001124949100
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis     3  -1735.6985603066  1.15D+01  3.04D-02  4.02D+01    88.9
+ Grid integrated density:     176.001176248918
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis     4  -1744.4309288276 -8.73D+00  1.28D-02  4.38D+00   120.0
+ Grid integrated density:     176.001300898194
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis     5  -1745.5022471668 -1.07D+00  6.70D-03  5.63D-01   151.3
+ Grid integrated density:     176.001472327051
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis     6  -1745.6949768093 -1.93D-01  4.07D-03  4.34D-01   184.8
+ Grid integrated density:     176.001873981710
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis     7  -1745.8541579663 -1.59D-01  2.82D-03  1.86D-02   216.1
+ Grid integrated density:     176.002213203574
+ Requested integration accuracy:   0.10E-05
+  Resetting Diis
+ d=40,ls=0.0,diis     8  -1745.8448040339  9.35D-03  1.61D-03  2.03D-01   247.6
+ Grid integrated density:     176.002422745282
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis     9  -1745.8875522103 -4.27D-02  5.13D-03  8.39D-02   281.4
+ Grid integrated density:     176.002425180379
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    10  -1745.7870689634  1.00D-01  1.76D-03  7.28D-01   314.4
+ Grid integrated density:     176.002423387900
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    11  -1745.7843062001  2.76D-03  4.43D-03  5.97D-01   347.7
+ Grid integrated density:     176.002549533899
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    12  -1745.9054198470 -1.21D-01  1.17D-03  9.05D-03   381.3
+ Grid integrated density:     176.002574476847
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    13  -1745.9043686481  1.05D-03  1.41D-03  2.37D-02   414.2
+ Grid integrated density:     176.002610863902
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    14  -1745.8740226323  3.03D-02  2.66D-04  1.67D-01   449.9
+ Grid integrated density:     176.002618018394
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    15  -1745.8724543881  1.57D-03  2.98D-04  1.84D-01   483.7
+ Grid integrated density:     176.002626374073
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    16  -1745.8624500352  1.00D-02  4.67D-04  2.32D-01   517.3
+ Grid integrated density:     176.002618234842
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    17  -1745.8756540015 -1.32D-02  7.44D-05  1.76D-01   550.5
+ Grid integrated density:     176.002620721366
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    18  -1745.8733335163  2.32D-03  1.39D-04  1.88D-01   584.7
+ Grid integrated density:     176.002623441469
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    19  -1745.8691397524  4.19D-03  1.03D-03  2.07D-01   617.9
+ Grid integrated density:     176.002639540934
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    20  -1745.8366790478  3.25D-02  2.91D-03  3.43D-01   652.0
+ Grid integrated density:     176.002570159972
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    21  -1745.9096964087 -7.30D-02  5.69D-04  1.06D-02   686.1
+ Grid integrated density:     176.002564119878
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    22  -1745.9121705391 -2.47D-03  1.72D-04  7.07D-04   719.8
+ Grid integrated density:     176.002568880379
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    23  -1745.9121659978  4.54D-06  1.11D-04  1.66D-03   754.0
+ Grid integrated density:     176.002567244099
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    24  -1745.9124569981 -2.91D-04  5.84D-05  5.71D-04   790.6
+ Grid integrated density:     176.002566368544
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    25  -1745.9125599639 -1.03D-04  5.10D-05  2.06D-04   824.8
+ Grid integrated density:     176.002565303808
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    26  -1745.9126073221 -4.74D-05  2.36D-05  2.87D-05   858.2
+ Grid integrated density:     176.002564753522
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    27  -1745.9126177580 -1.04D-05  6.30D-06  1.40D-06   891.8
+ Grid integrated density:     176.002564608030
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    28  -1745.9126200887 -2.33D-06  8.16D-07  8.84D-09   925.2
+ Grid integrated density:     176.002564589568
+ Requested integration accuracy:   0.10E-05
+ d=40,ls=0.0,diis    29  -1745.9126209081 -8.19D-07  5.25D-07  7.82D-10   959.4
+
+
+         Total DFT energy =    -1745.912620908059
+      One electron energy =    -6989.080000568495
+           Coulomb energy =     3110.819340892635
+    Exchange-Corr. energy =     -175.377007713156
+ Nuclear repulsion energy =     2307.773131629394
+
+    Dispersion correction =       -0.048085148437
+
+ Numeric. integr. density =      176.002564589568
+
+     Total iterative time =    956.9s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a                45.0         45.0
+                     b                43.0         43.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.437905D+02  Symmetry=a
+              MO Center= -3.6D-21, -4.5D-21, -1.8D-01, r^2= 2.3D-03
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   161      0.995033  15 Ca s         
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.881805D+01  Symmetry=b
+              MO Center= -2.9D-09,  3.1D-09,  8.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.698694   1 O  s               185     -0.698694  16 O  s         
+     2     -0.032383   1 O  s               186      0.032383  16 O  s         
+     3      0.027769   1 O  s               187     -0.027769  16 O  s         
+ 
+ Vector    3  Occ=2.000000D+00  E=-1.881803D+01  Symmetry=a
+              MO Center=  2.9D-09, -3.1D-09,  8.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.698679   1 O  s               185      0.698679  16 O  s         
+     2     -0.032141   1 O  s               186     -0.032141  16 O  s         
+     3      0.026946   1 O  s               187      0.026946  16 O  s         
+ 
+ Vector    4  Occ=2.000000D+00  E=-1.881597D+01  Symmetry=b
+              MO Center=  2.0D-10,  1.7D-09, -8.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    81      0.698687   8 O  s               265     -0.698687  23 O  s         
+    82     -0.032472   8 O  s               266      0.032472  23 O  s         
+    83      0.028189   8 O  s               267     -0.028189  23 O  s         
+ 
+ Vector    5  Occ=2.000000D+00  E=-1.881595D+01  Symmetry=a
+              MO Center= -2.0D-10, -1.7D-09, -8.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    81      0.698671   8 O  s               265      0.698671  23 O  s         
+    82     -0.032195   8 O  s               266     -0.032195  23 O  s         
+    83      0.026874   8 O  s               267      0.026874  23 O  s         
+ 
+ Vector    6  Occ=2.000000D+00  E=-1.871490D+01  Symmetry=a
+              MO Center=  7.4D-09,  4.2D-09,  1.4D+00, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.698480   2 O  s               199      0.698480  17 O  s         
+    16     -0.032479   2 O  s               200     -0.032479  17 O  s         
+    17      0.027280   2 O  s               201      0.027280  17 O  s         
+ 
+ Vector    7  Occ=2.000000D+00  E=-1.871490D+01  Symmetry=b
+              MO Center= -7.4D-09, -4.2D-09,  1.4D+00, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.698638   2 O  s               199     -0.698638  17 O  s         
+    16     -0.032471   2 O  s               200      0.032471  17 O  s         
+    17      0.027264   2 O  s               201     -0.027264  17 O  s         
+ 
+ Vector    8  Occ=2.000000D+00  E=-1.871420D+01  Symmetry=b
+              MO Center= -6.3D-09, -1.6D-09, -1.7D+00, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.698651   9 O  s               279     -0.698651  24 O  s         
+    96     -0.032418   9 O  s               280      0.032418  24 O  s         
+    97      0.027314   9 O  s               281     -0.027314  24 O  s         
+ 
+ Vector    9  Occ=2.000000D+00  E=-1.871420D+01  Symmetry=a
+              MO Center=  6.3D-09,  1.6D-09, -1.7D+00, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.698505   9 O  s               279      0.698505  24 O  s         
+    96     -0.032284   9 O  s               280     -0.032284  24 O  s         
+    97      0.026765   9 O  s               281      0.026765  24 O  s         
+ 
+ Vector   10  Occ=2.000000D+00  E=-1.481092D+01  Symmetry=a
+              MO Center= -3.2D-19, -1.3D-19, -1.8D-01, r^2= 4.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   162      1.036495  15 Ca s               161     -0.321646  15 Ca s         
+   163      0.031697  15 Ca s               164     -0.028050  15 Ca s         
+ 
+ Vector   11  Occ=2.000000D+00  E=-1.225040D+01  Symmetry=b
+              MO Center=  3.5D-19, -4.8D-19, -1.8D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   166      0.909249  15 Ca px              167      0.401755  15 Ca py        
+ 
+ Vector   12  Occ=2.000000D+00  E=-1.224947D+01  Symmetry=a
+              MO Center= -3.7D-19,  1.7D-18, -1.8D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.994219  15 Ca pz        
+ 
+ Vector   13  Occ=2.000000D+00  E=-1.224897D+01  Symmetry=b
+              MO Center= -4.1D-19, -7.3D-19, -1.8D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   167      0.909174  15 Ca py              166     -0.401780  15 Ca px        
+ 
+ Vector   14  Occ=2.000000D+00  E=-9.976426D+00  Symmetry=a
+              MO Center=  8.8D-16, -1.4D-17,  6.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.685207   4 C  s               218      0.685207  19 C  s         
+   114      0.137008  11 C  s               298      0.137008  26 C  s         
+    35      0.032876   4 C  s               219      0.032876  19 C  s         
+ 
+ Vector   15  Occ=2.000000D+00  E=-9.976407D+00  Symmetry=b
+              MO Center= -1.8D-12, -2.1D-13,  6.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.687351   4 C  s               218     -0.687351  19 C  s         
+   114      0.125982  11 C  s               298     -0.125982  26 C  s         
+    35      0.032503   4 C  s               219     -0.032503  19 C  s         
+ 
+ Vector   16  Occ=2.000000D+00  E=-9.975946D+00  Symmetry=a
+              MO Center=  1.8D-12,  2.1D-13, -1.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   114      0.685067  11 C  s               298      0.685067  26 C  s         
+    34     -0.136289   4 C  s               218     -0.136289  19 C  s         
+   115      0.033809  11 C  s               299      0.033809  26 C  s         
+ 
+ Vector   17  Occ=2.000000D+00  E=-9.975940D+00  Symmetry=b
+              MO Center= -1.7D-16,  8.9D-16, -1.3D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   114      0.687201  11 C  s               298     -0.687201  26 C  s         
+    34     -0.125223   4 C  s               218      0.125223  19 C  s         
+   115      0.033578  11 C  s               299     -0.033578  26 C  s         
+ 
+ Vector   18  Occ=2.000000D+00  E=-9.963272D+00  Symmetry=a
+              MO Center= -1.2D-10,  5.1D-11,  1.6D+00, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.698225   5 C  s               232      0.698225  20 C  s         
+    49      0.037272   5 C  s               233      0.037272  20 C  s         
+    50     -0.025605   5 C  s               234     -0.025605  20 C  s         
+ 
+ Vector   19  Occ=2.000000D+00  E=-9.963266D+00  Symmetry=b
+              MO Center=  1.2D-10, -5.1D-11,  1.6D+00, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.698233   5 C  s               232     -0.698233  20 C  s         
+    49      0.037067   5 C  s               233     -0.037067  20 C  s         
+ 
+ Vector   20  Occ=2.000000D+00  E=-9.960577D+00  Symmetry=a
+              MO Center=  9.2D-09,  1.8D-08, -1.5D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   128      0.698246  12 C  s               312      0.698246  27 C  s         
+   129      0.037048  12 C  s               313      0.037048  27 C  s         
+   130     -0.025127  12 C  s               314     -0.025127  27 C  s         
+ 
+ Vector   21  Occ=2.000000D+00  E=-9.960575D+00  Symmetry=b
+              MO Center= -9.2D-09, -1.8D-08, -1.5D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   128      0.698248  12 C  s               312     -0.698248  27 C  s         
+   129      0.036915  12 C  s               313     -0.036915  27 C  s         
+ 
+ Vector   22  Occ=2.000000D+00  E=-9.945997D+00  Symmetry=a
+              MO Center= -3.9D-09, -4.5D-10,  1.8D+00, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    62      0.698222   6 C  s               246      0.698222  21 C  s         
+    63      0.037504   6 C  s               247      0.037504  21 C  s         
+    64     -0.025946   6 C  s               248     -0.025946  21 C  s         
+ 
+ Vector   23  Occ=2.000000D+00  E=-9.945992D+00  Symmetry=b
+              MO Center=  3.9D-09,  4.5D-10,  1.8D+00, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    62      0.698236   6 C  s               246     -0.698236  21 C  s         
+    63      0.037392   6 C  s               247     -0.037392  21 C  s         
+    64     -0.025542   6 C  s               248      0.025542  21 C  s         
+ 
+ Vector   24  Occ=2.000000D+00  E=-9.943882D+00  Symmetry=a
+              MO Center=  9.5D-15,  4.7D-15, -2.0D+00, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142      0.698245  13 C  s               326      0.698245  28 C  s         
+   143      0.037314  13 C  s               327      0.037314  28 C  s         
+   144     -0.026819  13 C  s               328     -0.026819  28 C  s         
+ 
+ Vector   25  Occ=2.000000D+00  E=-9.943874D+00  Symmetry=b
+              MO Center=  1.8D-15,  3.3D-16, -2.0D+00, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142      0.698261  13 C  s               326     -0.698261  28 C  s         
+   143      0.037045  13 C  s               327     -0.037045  28 C  s         
+ 
+ Vector   26  Occ=2.000000D+00  E=-1.552066D+00  Symmetry=a
+              MO Center= -2.7D-19,  1.1D-19, -1.8D-01, r^2= 4.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   163      1.062496  15 Ca s               162     -0.437899  15 Ca s         
+   161      0.112520  15 Ca s               164      0.029437  15 Ca s         
+ 
+ Vector   27  Occ=2.000000D+00  E=-9.861471D-01  Symmetry=b
+              MO Center= -2.3D-13,  7.4D-13,  9.5D-02, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.257890   1 O  s               186     -0.257890  16 O  s         
+    82      0.244788   8 O  s               266     -0.244788  23 O  s         
+     3      0.160842   1 O  s               187     -0.160842  16 O  s         
+   170     -0.154700  15 Ca py               83      0.151642   8 O  s         
+   267     -0.151642  23 O  s                 1      0.129328   1 O  s         
+ 
+ Vector   28  Occ=2.000000D+00  E=-9.841617D-01  Symmetry=a
+              MO Center=  2.1D-13, -7.6D-13,  1.6D-01, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.265567   1 O  s               186      0.265567  16 O  s         
+    82      0.239826   8 O  s               266      0.239826  23 O  s         
+     3      0.166715   1 O  s               187      0.166715  16 O  s         
+    83      0.149548   8 O  s               267      0.149548  23 O  s         
+     1      0.133198   1 O  s               185      0.133198  16 O  s         
+ 
+ Vector   29  Occ=2.000000D+00  E=-9.697018D-01  Symmetry=b
+              MO Center= -5.7D-13,  2.4D-12,  7.6D-03, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82     -0.252726   8 O  s               266      0.252726  23 O  s         
+     2      0.237969   1 O  s               186     -0.237969  16 O  s         
+    83     -0.161063   8 O  s               267      0.161063  23 O  s         
+   169      0.155694  15 Ca px                3      0.152615   1 O  s         
+   187     -0.152615  16 O  s                81     -0.126398   8 O  s         
+ 
+ Vector   30  Occ=2.000000D+00  E=-9.684982D-01  Symmetry=a
+              MO Center=  6.0D-13, -2.3D-12, -6.6D-02, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82      0.266759   8 O  s               266      0.266759  23 O  s         
+     2     -0.232425   1 O  s               186     -0.232425  16 O  s         
+    83      0.169954   8 O  s               267      0.169954  23 O  s         
+     3     -0.149655   1 O  s               187     -0.149655  16 O  s         
+   171     -0.140398  15 Ca pz               81      0.133303   8 O  s         
+ 
+ Vector   31  Occ=2.000000D+00  E=-9.246897D-01  Symmetry=b
+              MO Center=  1.7D-13,  1.2D-13,  6.8D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   169      0.369037  15 Ca px               16      0.264559   2 O  s         
+   200     -0.264559  17 O  s               170      0.192523  15 Ca py        
+    63      0.155196   6 C  s               247     -0.155196  21 C  s         
+    17      0.149396   2 O  s               201     -0.149396  17 O  s         
+    15      0.134944   2 O  s               199     -0.134944  17 O  s         
+ 
+ Vector   32  Occ=2.000000D+00  E=-9.237655D-01  Symmetry=a
+              MO Center= -7.8D-14, -9.3D-14,  8.7D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.417318  15 Ca pz               16      0.277231   2 O  s         
+   200      0.277231  17 O  s                63      0.164090   6 C  s         
+   247      0.164090  21 C  s                17      0.158813   2 O  s         
+   201      0.158813  17 O  s                15      0.141564   2 O  s         
+   168     -0.141206  15 Ca pz              199      0.141564  17 O  s         
+ 
+ Vector   33  Occ=2.000000D+00  E=-9.169870D-01  Symmetry=a
+              MO Center= -3.2D-12, -1.9D-12, -1.0D+00, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.292887   9 O  s               280      0.292887  24 O  s         
+   171     -0.232525  15 Ca pz              143      0.176757  13 C  s         
+   327      0.176757  28 C  s                97      0.167842   9 O  s         
+   281      0.167842  24 O  s                95      0.149091   9 O  s         
+   279      0.149091  24 O  s                16      0.147166   2 O  s         
+ 
+ Vector   34  Occ=2.000000D+00  E=-9.168702D-01  Symmetry=b
+              MO Center=  3.1D-12,  1.9D-12, -8.6D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.283766   9 O  s               280     -0.283766  24 O  s         
+   169     -0.243902  15 Ca px              143      0.171107  13 C  s         
+   327     -0.171107  28 C  s                16      0.168292   2 O  s         
+   200     -0.168292  17 O  s                97      0.159510   9 O  s         
+   281     -0.159510  24 O  s                95      0.144141   9 O  s         
+ 
+ Vector   35  Occ=2.000000D+00  E=-8.962228D-01  Symmetry=b
+              MO Center= -5.7D-15,  5.7D-16, -1.7D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   170      0.949835  15 Ca py              169     -0.372567  15 Ca px        
+   167     -0.319846  15 Ca py              166      0.125464  15 Ca px        
+     2      0.053658   1 O  s               186     -0.053658  16 O  s         
+    82      0.053294   8 O  s               266     -0.053294  23 O  s         
+    96     -0.036535   9 O  s               280      0.036535  24 O  s         
+ 
+ Vector   36  Occ=2.000000D+00  E=-8.858871D-01  Symmetry=a
+              MO Center=  6.3D-15,  2.6D-15, -2.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.919289  15 Ca pz              168     -0.309382  15 Ca pz        
+    96      0.129557   9 O  s               280      0.129557  24 O  s         
+    16     -0.102819   2 O  s               200     -0.102819  17 O  s         
+   143      0.092513  13 C  s               327      0.092513  28 C  s         
+    63     -0.076970   6 C  s               247     -0.076970  21 C  s         
+ 
+ Vector   37  Occ=2.000000D+00  E=-8.824412D-01  Symmetry=b
+              MO Center=  1.7D-14,  6.8D-15, -2.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   169      0.855261  15 Ca px              170      0.350504  15 Ca py        
+   166     -0.287671  15 Ca px               96      0.129292   9 O  s         
+   280     -0.129292  24 O  s               167     -0.117873  15 Ca py        
+    16     -0.100633   2 O  s               200      0.100633  17 O  s         
+   143      0.095015  13 C  s               327     -0.095015  28 C  s         
+ 
+ Vector   38  Occ=2.000000D+00  E=-7.074424D-01  Symmetry=a
+              MO Center=  1.5D-11, -4.4D-11,  1.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.191789   4 C  s               219      0.191789  19 C  s         
+    49     -0.183817   5 C  s               115      0.184285  11 C  s         
+   233     -0.183817  20 C  s               299      0.184285  26 C  s         
+   129     -0.168122  12 C  s               313     -0.168122  27 C  s         
+    84      0.097408   8 O  px              268     -0.097408  23 O  px        
+ 
+ Vector   39  Occ=2.000000D+00  E=-7.073842D-01  Symmetry=b
+              MO Center= -1.5D-11,  4.4D-11,  1.7D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.192503   4 C  s               219     -0.192503  19 C  s         
+   115      0.185871  11 C  s               299     -0.185871  26 C  s         
+    49     -0.182457   5 C  s               233      0.182457  20 C  s         
+   129     -0.168005  12 C  s               313      0.168005  27 C  s         
+    84      0.097941   8 O  px              268      0.097941  23 O  px        
+ 
+ Vector   40  Occ=2.000000D+00  E=-6.651780D-01  Symmetry=a
+              MO Center=  6.7D-16, -6.7D-16, -1.8D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   129     -0.217680  12 C  s               313     -0.217680  27 C  s         
+    49      0.210132   5 C  s               233      0.210132  20 C  s         
+   128      0.103639  12 C  s               312      0.103639  27 C  s         
+    48     -0.100013   5 C  s               232     -0.100013  20 C  s         
+    63      0.095331   6 C  s               143     -0.095193  13 C  s         
+ 
+ Vector   41  Occ=2.000000D+00  E=-6.648371D-01  Symmetry=b
+              MO Center=  7.7D-15,  3.9D-15, -9.5D-03, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   129     -0.218002  12 C  s               313      0.218002  27 C  s         
+    49      0.211343   5 C  s               233     -0.211343  20 C  s         
+   128      0.103662  12 C  s               312     -0.103662  27 C  s         
+    48     -0.100528   5 C  s               232      0.100528  20 C  s         
+    63      0.094937   6 C  s               143     -0.094555  13 C  s         
+ 
+ Vector   42  Occ=2.000000D+00  E=-6.160159D-01  Symmetry=a
+              MO Center= -7.5D-13,  2.9D-12,  1.1D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.181295   4 C  s               219      0.181295  19 C  s         
+   115      0.173085  11 C  s               299      0.173085  26 C  s         
+   129      0.128110  12 C  s               313      0.128110  27 C  s         
+    49      0.118096   5 C  s               233      0.118096  20 C  s         
+   143      0.111928  13 C  s               327      0.111928  28 C  s         
+ 
+ Vector   43  Occ=2.000000D+00  E=-6.151863D-01  Symmetry=b
+              MO Center=  7.6D-13, -2.9D-12,  1.1D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.179654   4 C  s               219     -0.179654  19 C  s         
+   115      0.170676  11 C  s               299     -0.170676  26 C  s         
+   129      0.127542  12 C  s               313     -0.127542  27 C  s         
+    49      0.118028   5 C  s               233     -0.118028  20 C  s         
+    82     -0.112326   8 O  s               266      0.112326  23 O  s         
+ 
+ Vector   44  Occ=2.000000D+00  E=-5.343948D-01  Symmetry=b
+              MO Center= -3.2D-13,  8.4D-13,  2.0D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.168340   1 O  py              189      0.168340  16 O  py        
+   115      0.155480  11 C  s               299     -0.155480  26 C  s         
+    35     -0.130964   4 C  s               219      0.130964  19 C  s         
+    63     -0.130264   6 C  s               247      0.130264  21 C  s         
+    84      0.124994   8 O  px              268      0.124994  23 O  px        
+ 
+ Vector   45  Occ=2.000000D+00  E=-5.333383D-01  Symmetry=a
+              MO Center=  3.6D-13, -8.1D-13,  2.0D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.171439   1 O  py              189     -0.171439  16 O  py        
+   115      0.155832  11 C  s               299      0.155832  26 C  s         
+    35     -0.134987   4 C  s               219     -0.134987  19 C  s         
+    63     -0.126090   6 C  s               247     -0.126090  21 C  s         
+    84      0.124042   8 O  px              268     -0.124042  23 O  px        
+ 
+ Vector   46  Occ=2.000000D+00  E=-5.157476D-01  Symmetry=a
+              MO Center=  6.2D-13, -3.8D-12, -1.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   143      0.151092  13 C  s               327      0.151092  28 C  s         
+    63      0.125552   6 C  s               247      0.125552  21 C  s         
+    84      0.122616   8 O  px              268     -0.122616  23 O  px        
+    38      0.101885   4 C  py              222     -0.101885  19 C  py        
+     4     -0.096676   1 O  px              188      0.096676  16 O  px        
+ 
+ Vector   47  Occ=2.000000D+00  E=-5.157062D-01  Symmetry=b
+              MO Center= -6.7D-13,  3.8D-12, -9.0D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   143      0.149755  13 C  s               327     -0.149755  28 C  s         
+    63      0.125986   6 C  s               247     -0.125986  21 C  s         
+    84      0.119429   8 O  px              268      0.119429  23 O  px        
+    38      0.099951   4 C  py              222      0.099951  19 C  py        
+     4     -0.097304   1 O  px              188     -0.097304  16 O  px        
+ 
+ Vector   48  Occ=2.000000D+00  E=-4.940009D-01  Symmetry=b
+              MO Center=  1.2D-12, -3.9D-12,  3.3D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   129     -0.114354  12 C  s               132      0.114265  12 C  py        
+   313      0.114354  27 C  s               316      0.114265  27 C  py        
+    49      0.112692   5 C  s               233     -0.112692  20 C  s         
+    63     -0.110337   6 C  s               247      0.110337  21 C  s         
+   143      0.108753  13 C  s               327     -0.108753  28 C  s         
+ 
+ Vector   49  Occ=2.000000D+00  E=-4.938147D-01  Symmetry=a
+              MO Center= -1.1D-12,  3.9D-12,  6.3D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    63     -0.119581   6 C  s               247     -0.119581  21 C  s         
+    49      0.117787   5 C  s               233      0.117787  20 C  s         
+   129     -0.117103  12 C  s               132      0.117428  12 C  py        
+   313     -0.117103  27 C  s               316     -0.117428  27 C  py        
+   143      0.112669  13 C  s               327      0.112669  28 C  s         
+ 
+ Vector   50  Occ=2.000000D+00  E=-4.714583D-01  Symmetry=b
+              MO Center= -3.9D-12,  1.3D-11,  1.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.174633   1 O  py              189      0.174633  16 O  py        
+    85      0.141742   8 O  py              269      0.141742  23 O  py        
+    38     -0.128929   4 C  py              222     -0.128929  19 C  py        
+   132      0.127833  12 C  py              316      0.127833  27 C  py        
+   117      0.109192  11 C  px              301      0.109192  26 C  px        
+ 
+ Vector   51  Occ=2.000000D+00  E=-4.712538D-01  Symmetry=a
+              MO Center=  3.9D-12, -1.2D-11,  1.7D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.178383   1 O  py              189     -0.178383  16 O  py        
+    85      0.148434   8 O  py              269     -0.148434  23 O  py        
+   132      0.125848  12 C  py              316     -0.125848  27 C  py        
+    38     -0.124835   4 C  py              222      0.124835  19 C  py        
+   117      0.113898  11 C  px              301     -0.113898  26 C  px        
+ 
+ Vector   52  Occ=2.000000D+00  E=-4.524783D-01  Symmetry=a
+              MO Center= -9.3D-14,  6.3D-14,  3.0D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.137410   1 O  pz              190      0.137410  16 O  pz        
+    51     -0.131249   5 C  px              235      0.131249  20 C  px        
+   131      0.108020  12 C  px              315     -0.108020  27 C  px        
+   345     -0.106191  30 H  s               375     -0.106191  36 H  s         
+    67      0.096084   6 C  pz              147     -0.095687  13 C  pz        
+ 
+ Vector   53  Occ=2.000000D+00  E=-4.458246D-01  Symmetry=b
+              MO Center=  3.9D-14, -6.9D-14,  9.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.170592   1 O  pz              190     -0.170592  16 O  pz        
+    51     -0.156022   5 C  px              235     -0.156022  20 C  px        
+   345     -0.130307  30 H  s               375      0.130307  36 H  s         
+    67      0.121465   6 C  pz              251     -0.121465  21 C  pz        
+    53      0.107784   5 C  pz              237     -0.107784  20 C  pz        
+ 
+ Vector   54  Occ=2.000000D+00  E=-4.403434D-01  Symmetry=a
+              MO Center= -4.4D-13, -2.8D-12, -6.5D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    86      0.133291   8 O  pz              270      0.133291  23 O  pz        
+   131     -0.126475  12 C  px              315      0.126475  27 C  px        
+     6      0.116321   1 O  pz              190      0.116321  16 O  pz        
+    53      0.115471   5 C  pz              237      0.115471  20 C  pz        
+   133      0.113021  12 C  pz              317      0.113021  27 C  pz        
+ 
+ Vector   55  Occ=2.000000D+00  E=-4.398322D-01  Symmetry=b
+              MO Center=  4.7D-13,  2.8D-12, -1.0D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   131     -0.168333  12 C  px              315     -0.168333  27 C  px        
+    86      0.161771   8 O  pz              270     -0.161771  23 O  pz        
+   133      0.132715  12 C  pz              317     -0.132715  27 C  pz        
+   147      0.130417  13 C  pz              331     -0.130417  28 C  pz        
+   365     -0.120249  34 H  s               395      0.120249  40 H  s         
+ 
+ Vector   56  Occ=2.000000D+00  E=-4.252890D-01  Symmetry=a
+              MO Center=  7.1D-14,  8.9D-14, -1.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   133      0.137628  12 C  pz              317      0.137628  27 C  pz        
+   365     -0.122585  34 H  s               395     -0.122585  40 H  s         
+    18      0.117619   2 O  px              202     -0.117619  17 O  px        
+    53     -0.114743   5 C  pz              237     -0.114743  20 C  pz        
+     4      0.113381   1 O  px              188     -0.113381  16 O  px        
+ 
+ Vector   57  Occ=2.000000D+00  E=-4.202356D-01  Symmetry=b
+              MO Center=  5.5D-15, -3.9D-14,  1.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53     -0.122496   5 C  pz              237      0.122496  20 C  pz        
+     4      0.118091   1 O  px              133      0.118235  12 C  pz        
+   188      0.118091  16 O  px              317     -0.118235  27 C  pz        
+    18      0.109487   2 O  px              202      0.109487  17 O  px        
+    66      0.108048   6 C  py              250      0.108048  21 C  py        
+ 
+ Vector   58  Occ=2.000000D+00  E=-4.024025D-01  Symmetry=a
+              MO Center= -8.8D-14,  2.8D-13, -2.8D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.162211   1 O  px              188     -0.162211  16 O  px        
+    84      0.157930   8 O  px              268     -0.157930  23 O  px        
+   171      0.118972  15 Ca pz              131     -0.106248  12 C  px        
+   315      0.106248  27 C  px              118      0.096687  11 C  py        
+   302     -0.096687  26 C  py                7      0.093538   1 O  px        
+ 
+ Vector   59  Occ=2.000000D+00  E=-4.006610D-01  Symmetry=b
+              MO Center=  5.9D-14, -3.4D-13,  8.9D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.173076   1 O  px              188      0.173076  16 O  px        
+    84      0.156400   8 O  px              268      0.156400  23 O  px        
+   169      0.111158  15 Ca px               66      0.106947   6 C  py        
+   250      0.106947  21 C  py                7      0.102357   1 O  px        
+    53     -0.102322   5 C  pz              191      0.102357  16 O  px        
+ 
+ Vector   60  Occ=2.000000D+00  E=-3.893949D-01  Symmetry=b
+              MO Center= -6.9D-14,  1.0D-13,  3.6D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.128844   4 C  s               219     -0.128844  19 C  s         
+   115     -0.125995  11 C  s               299      0.125995  26 C  s         
+    52      0.122449   5 C  py               76      0.122638   7 H  s         
+   236      0.122449  20 C  py              260     -0.122638  22 H  s         
+    67     -0.120218   6 C  pz              251      0.120218  21 C  pz        
+ 
+ Vector   61  Occ=2.000000D+00  E=-3.884241D-01  Symmetry=a
+              MO Center=  4.0D-14, -3.9D-14,  3.8D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66     -0.135432   6 C  py              250      0.135432  21 C  py        
+    52      0.134406   5 C  py              236     -0.134406  20 C  py        
+    35      0.129202   4 C  s               219      0.129202  19 C  s         
+   115     -0.120966  11 C  s               299     -0.120966  26 C  s         
+    76      0.115543   7 H  s               260      0.115543  22 H  s         
+ 
+ Vector   62  Occ=2.000000D+00  E=-3.682731D-01  Symmetry=b
+              MO Center= -2.1D-14,  1.3D-13,  2.1D-02, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.176407   2 O  px              202      0.176407  17 O  px        
+   145      0.138926  13 C  px              329      0.138926  28 C  px        
+    67     -0.133017   6 C  pz               98      0.132370   9 O  px        
+   251      0.133017  21 C  pz              282      0.132370  24 O  px        
+     6      0.129212   1 O  pz              190     -0.129212  16 O  pz        
+ 
+ Vector   63  Occ=2.000000D+00  E=-3.663820D-01  Symmetry=a
+              MO Center=  2.5D-14,  1.5D-14, -1.5D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      0.168869  13 C  px              329     -0.168869  28 C  px        
+    67     -0.151630   6 C  pz              251     -0.151630  21 C  pz        
+    18      0.129854   2 O  px              202     -0.129854  17 O  px        
+   109     -0.116589  10 H  s               293     -0.116589  25 H  s         
+     5     -0.104543   1 O  py              189      0.104543  16 O  py        
+ 
+ Vector   64  Occ=2.000000D+00  E=-3.642789D-01  Symmetry=a
+              MO Center= -5.0D-16, -1.5D-13, -1.2D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.146380   6 C  px              249     -0.146380  21 C  px        
+   147     -0.142500  13 C  pz              331     -0.142500  28 C  pz        
+    86      0.126728   8 O  pz              270      0.126728  23 O  pz        
+    98      0.121301   9 O  px              282     -0.121301  24 O  px        
+    99      0.114413   9 O  py              283     -0.114413  24 O  py        
+ 
+ Vector   65  Occ=2.000000D+00  E=-3.595723D-01  Symmetry=b
+              MO Center= -4.5D-14,  2.0D-13, -2.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66     -0.136646   6 C  py              147      0.137142  13 C  pz        
+   250     -0.136646  21 C  py              331     -0.137142  28 C  pz        
+   119     -0.135845  11 C  pz              303      0.135845  26 C  pz        
+    37      0.129103   4 C  px              221      0.129103  19 C  px        
+    99     -0.123425   9 O  py              283     -0.123425  24 O  py        
+ 
+ Vector   66  Occ=2.000000D+00  E=-3.547879D-01  Symmetry=a
+              MO Center=  1.7D-13, -1.5D-12,  2.0D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.176683   2 O  px              202     -0.176683  17 O  px        
+    37     -0.154023   4 C  px              221      0.154023  19 C  px        
+   146      0.139810  13 C  py              330     -0.139810  28 C  py        
+    66      0.130676   6 C  py              250     -0.130676  21 C  py        
+   119      0.118237  11 C  pz              303      0.118237  26 C  pz        
+ 
+ Vector   67  Occ=2.000000D+00  E=-3.545711D-01  Symmetry=b
+              MO Center= -6.3D-15,  1.3D-12,  1.4D-01, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65     -0.174565   6 C  px              249     -0.174565  21 C  px        
+    99     -0.171405   9 O  py              283     -0.171405  24 O  py        
+    18      0.162713   2 O  px              202      0.162713  17 O  px        
+   146      0.148106  13 C  py              330      0.148106  28 C  py        
+    17     -0.126518   2 O  s               201      0.126518  17 O  s         
+ 
+ Vector   68  Occ=2.000000D+00  E=-3.526890D-01  Symmetry=a
+              MO Center= -3.1D-13,  7.1D-13, -1.5D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      0.126280  13 C  px              329     -0.126280  28 C  px        
+    65     -0.119923   6 C  px              249      0.119923  21 C  px        
+    86      0.119320   8 O  pz              270      0.119320  23 O  pz        
+   100     -0.118249   9 O  pz              284     -0.118249  24 O  pz        
+    20      0.109870   2 O  pz              204      0.109870  17 O  pz        
+ 
+ Vector   69  Occ=2.000000D+00  E=-3.516075D-01  Symmetry=b
+              MO Center=  2.8D-13, -7.1D-13, -5.4D-02, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.125506   9 O  px              147     -0.125205  13 C  pz        
+   282      0.125506  24 O  px              331      0.125205  28 C  pz        
+    86      0.116470   8 O  pz              270     -0.116470  23 O  pz        
+    65     -0.111463   6 C  px              249     -0.111463  21 C  px        
+     6     -0.109479   1 O  pz              190      0.109479  16 O  pz        
+ 
+ Vector   70  Occ=2.000000D+00  E=-3.492636D-01  Symmetry=a
+              MO Center= -9.0D-14, -4.8D-14, -2.6D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      0.211843   9 O  py              283     -0.211843  24 O  py        
+    18      0.161374   2 O  px              202     -0.161374  17 O  px        
+    65     -0.136949   6 C  px              249      0.136949  21 C  px        
+    97      0.123775   9 O  s               281      0.123775  24 O  s         
+   146     -0.121320  13 C  py              330      0.121320  28 C  py        
+ 
+ Vector   71  Occ=2.000000D+00  E=-3.472141D-01  Symmetry=b
+              MO Center= -6.1D-16,  1.3D-15, -4.0D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      0.195800   9 O  py              283      0.195800  24 O  py        
+   145     -0.140913  13 C  px              329     -0.140913  28 C  px        
+    65     -0.134747   6 C  px              249     -0.134747  21 C  px        
+   146     -0.125010  13 C  py              330     -0.125010  28 C  py        
+    19     -0.119505   2 O  py              203     -0.119505  17 O  py        
+ 
+ Vector   72  Occ=2.000000D+00  E=-3.200769D-01  Symmetry=b
+              MO Center= -4.5D-15,  1.1D-14,  3.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    76     -0.151593   7 H  s               260      0.151593  22 H  s         
+     4      0.149293   1 O  px              188      0.149293  16 O  px        
+    85     -0.141890   8 O  py              269     -0.141890  23 O  py        
+   170     -0.124715  15 Ca py              118      0.123161  11 C  py        
+   302      0.123161  26 C  py                6      0.122447   1 O  pz        
+ 
+ Vector   73  Occ=2.000000D+00  E=-3.196520D-01  Symmetry=a
+              MO Center=  4.1D-14,  2.6D-14,  1.8D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85     -0.142519   8 O  py              269      0.142519  23 O  py        
+     4      0.136316   1 O  px              188     -0.136316  16 O  px        
+    76     -0.134928   7 H  s               260     -0.134928  22 H  s         
+   118      0.116783  11 C  py              156     -0.116539  14 H  s         
+   302     -0.116783  26 C  py              340     -0.116539  29 H  s         
+ 
+ Vector   74  Occ=2.000000D+00  E=-3.130946D-01  Symmetry=a
+              MO Center= -3.6D-13,  1.8D-12,  5.2D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      0.230744   8 O  py              269     -0.230744  23 O  py        
+     5     -0.161890   1 O  py              189      0.161890  16 O  py        
+    88      0.153930   8 O  py              272     -0.153930  23 O  py        
+     4      0.140840   1 O  px              188     -0.140840  16 O  px        
+   156      0.120322  14 H  s               340      0.120322  29 H  s         
+ 
+ Vector   75  Occ=2.000000D+00  E=-3.120433D-01  Symmetry=b
+              MO Center=  2.8D-13, -1.7D-12, -7.3D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      0.205536   8 O  py              269      0.205536  23 O  py        
+    88      0.138775   8 O  py              272      0.138775  23 O  py        
+     4      0.133443   1 O  px                5     -0.133467   1 O  py        
+   188      0.133443  16 O  px              189     -0.133467  16 O  py        
+   360      0.127415  33 H  s               390     -0.127415  39 H  s         
+ 
+ Vector   76  Occ=2.000000D+00  E=-3.063894D-01  Symmetry=b
+              MO Center= -1.0D-11,  2.7D-11,  1.4D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      0.145427   8 O  py              269      0.145427  23 O  py        
+     6      0.142907   1 O  pz              190     -0.142907  16 O  pz        
+   350     -0.131673  31 H  s               380      0.131673  37 H  s         
+    53     -0.127639   5 C  pz              237      0.127639  20 C  pz        
+   365      0.123275  34 H  s               395     -0.123275  40 H  s         
+ 
+ Vector   77  Occ=2.000000D+00  E=-3.063422D-01  Symmetry=a
+              MO Center=  1.0D-11, -2.8D-11,  2.4D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   345      0.133842  30 H  s               375      0.133842  36 H  s         
+    53     -0.131751   5 C  pz              237     -0.131751  20 C  pz        
+    39      0.129165   4 C  pz              223      0.129165  19 C  pz        
+   133     -0.127726  12 C  pz              317     -0.127726  27 C  pz        
+     6      0.120090   1 O  pz              190      0.120090  16 O  pz        
+ 
+ Vector   78  Occ=2.000000D+00  E=-2.813495D-01  Symmetry=a
+              MO Center= -8.8D-14,  3.9D-13, -1.2D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    86     -0.207012   8 O  pz              270     -0.207012  23 O  pz        
+     6      0.192992   1 O  pz              190      0.192992  16 O  pz        
+    89     -0.144597   8 O  pz              273     -0.144597  23 O  pz        
+     9      0.134980   1 O  pz               84      0.134775   8 O  px        
+   193      0.134980  16 O  pz              268     -0.134775  23 O  px        
+ 
+ Vector   79  Occ=2.000000D+00  E=-2.748361D-01  Symmetry=b
+              MO Center=  1.1D-13, -3.8D-13, -3.3D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    86     -0.204893   8 O  pz              270      0.204893  23 O  pz        
+     6      0.193837   1 O  pz              190     -0.193837  16 O  pz        
+    89     -0.144064   8 O  pz              273      0.144064  23 O  pz        
+     9      0.138350   1 O  pz              193     -0.138350  16 O  pz        
+     4     -0.135710   1 O  px              188     -0.135710  16 O  px        
+ 
+ Vector   80  Occ=2.000000D+00  E=-2.049856D-01  Symmetry=a
+              MO Center= -1.4D-15,  6.9D-16,  3.8D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.273056   2 O  py              203     -0.273056  17 O  py        
+    22      0.204213   2 O  py              206     -0.204213  17 O  py        
+   164     -0.201058  15 Ca s                50      0.180969   5 C  s         
+   234      0.180969  20 C  s                98     -0.151659   9 O  px        
+   282      0.151659  24 O  px              165      0.143849  15 Ca s         
+ 
+ Vector   81  Occ=2.000000D+00  E=-2.031749D-01  Symmetry=b
+              MO Center=  2.5D-14,  1.2D-14,  2.4D-01, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.264143   2 O  py              203      0.264143  17 O  py        
+    22      0.189577   2 O  py              206      0.189577  17 O  py        
+    50      0.173936   5 C  s               234     -0.173936  20 C  s         
+    98     -0.169444   9 O  px              282     -0.169444  24 O  px        
+    29     -0.136633   3 H  s               213      0.136633  18 H  s         
+ 
+ Vector   82  Occ=2.000000D+00  E=-1.977599D-01  Symmetry=b
+              MO Center=  4.5D-12,  3.4D-12, -4.7D-01, r^2= 9.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.217205   9 O  px              282      0.217205  24 O  px        
+    19      0.214784   2 O  py              203      0.214784  17 O  py        
+   130     -0.185398  12 C  s               314      0.185398  27 C  s         
+    50      0.160153   5 C  s               234     -0.160153  20 C  s         
+    22      0.157753   2 O  py              100      0.157413   9 O  pz        
+ 
+ Vector   83  Occ=2.000000D+00  E=-1.976065D-01  Symmetry=a
+              MO Center= -4.6D-12, -3.4D-12, -6.1D-01, r^2= 9.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.229205   9 O  px              282     -0.229205  24 O  px        
+    19      0.207898   2 O  py              203     -0.207898  17 O  py        
+   130     -0.196460  12 C  s               314     -0.196460  27 C  s         
+   101      0.161677   9 O  px              285     -0.161677  24 O  px        
+    99     -0.152546   9 O  py              283      0.152546  24 O  py        
+ 
+ Vector   84  Occ=2.000000D+00  E=-1.803400D-01  Symmetry=b
+              MO Center= -4.6D-13,  1.6D-12,  1.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.183051   4 C  pz              223      0.183051  19 C  pz        
+   119     -0.180668  11 C  pz              303      0.180668  26 C  pz        
+    86      0.173556   8 O  pz              270     -0.173556  23 O  pz        
+     6      0.169200   1 O  pz              190     -0.169200  16 O  pz        
+    37      0.161554   4 C  px              221      0.161554  19 C  px        
+ 
+ Vector   85  Occ=2.000000D+00  E=-1.783606D-01  Symmetry=a
+              MO Center=  4.6D-13, -1.6D-12,  1.7D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.183116   4 C  pz              119     -0.183315  11 C  pz        
+   223     -0.183116  19 C  pz              303     -0.183315  26 C  pz        
+    86      0.180987   8 O  pz              270      0.180987  23 O  pz        
+     6      0.170748   1 O  pz              190      0.170748  16 O  pz        
+    37      0.163811   4 C  px              221     -0.163811  19 C  px        
+ 
+ Vector   86  Occ=2.000000D+00  E=-1.479980D-01  Symmetry=a
+              MO Center=  2.1D-15,  3.2D-14, -2.6D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100     -0.204973   9 O  pz              284     -0.204973  24 O  pz        
+    20      0.194749   2 O  pz              204      0.194749  17 O  pz        
+   370     -0.181566  35 H  s               400     -0.181566  41 H  s         
+   371     -0.171071  35 H  s               401     -0.171071  41 H  s         
+   355     -0.167113  32 H  s               356     -0.166316  32 H  s         
+ 
+ Vector   87  Occ=2.000000D+00  E=-1.404468D-01  Symmetry=b
+              MO Center= -3.8D-15, -2.4D-15, -1.5D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.208660   2 O  pz              100      0.208010   9 O  pz        
+   204     -0.208660  17 O  pz              284     -0.208010  24 O  pz        
+   370      0.176273  35 H  s               400     -0.176273  41 H  s         
+   355     -0.172137  32 H  s               385      0.172137  38 H  s         
+   103      0.165432   9 O  pz              287     -0.165432  24 O  pz        
+ 
+ Vector   88  Occ=2.000000D+00  E=-1.352095D-01  Symmetry=a
+              MO Center= -2.3D-13, -8.8D-14,  3.3D-02, r^2= 9.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.251652   2 O  pz              204      0.251652  17 O  pz        
+   100      0.236475   9 O  pz              284      0.236475  24 O  pz        
+    23      0.206035   2 O  pz              207      0.206035  17 O  pz        
+   103      0.197339   9 O  pz              287      0.197339  24 O  pz        
+   355     -0.177705  32 H  s               385     -0.177705  38 H  s         
+ 
+ Vector   89  Occ=0.000000D+00  E=-1.341450D-01  Symmetry=b
+              MO Center=  2.2D-13,  6.8D-14, -8.2D-02, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.236510   2 O  pz              204     -0.236510  17 O  pz        
+   100     -0.232576   9 O  pz              284      0.232576  24 O  pz        
+    23      0.197492   2 O  pz              207     -0.197492  17 O  pz        
+   103     -0.190831   9 O  pz              287      0.190831  24 O  pz        
+   355     -0.170326  32 H  s               385      0.170326  38 H  s         
+ 
+ Vector   90  Occ=0.000000D+00  E=-2.457856D-02  Symmetry=a
+              MO Center= -1.1D-13,  4.1D-13,  3.6D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      0.918510  15 Ca s               164     -0.570070  15 Ca s         
+   157      0.299296  14 H  s               341      0.299296  29 H  s         
+    77      0.294372   7 H  s               261      0.294372  22 H  s         
+   116     -0.232131  11 C  s               300     -0.232131  26 C  s         
+   351      0.227890  31 H  s               381      0.227890  37 H  s         
+ 
+ Vector   91  Occ=0.000000D+00  E=-2.113059D-02  Symmetry=b
+              MO Center= -4.3D-14,  1.9D-13,  3.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.281055   4 C  px              224      0.281055  19 C  px        
+   120     -0.261713  11 C  px              304     -0.261713  26 C  px        
+    37      0.239487   4 C  px              221      0.239487  19 C  px        
+   122      0.236411  11 C  pz              306     -0.236411  26 C  pz        
+   157     -0.235139  14 H  s               341      0.235139  29 H  s         
+ 
+ Vector   92  Occ=0.000000D+00  E=-1.961925D-02  Symmetry=a
+              MO Center=  1.4D-13, -5.1D-13,  2.1D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      0.671046  15 Ca s               164     -0.425677  15 Ca s         
+    42     -0.296485   4 C  pz              226     -0.296485  19 C  pz        
+   122      0.244915  11 C  pz              306      0.244915  26 C  pz        
+    39     -0.242106   4 C  pz              223     -0.242106  19 C  pz        
+   119      0.205685  11 C  pz              303      0.205685  26 C  pz        
+ 
+ Vector   93  Occ=0.000000D+00  E=-1.454603D-02  Symmetry=b
+              MO Center=  1.2D-14, -4.4D-14,  4.3D-01, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    77      0.552824   7 H  s               261     -0.552824  22 H  s         
+   157      0.546090  14 H  s               341     -0.546090  29 H  s         
+   116     -0.359491  11 C  s               300      0.359491  26 C  s         
+    36     -0.331177   4 C  s               220      0.331177  19 C  s         
+    42     -0.263779   4 C  pz              226      0.263779  19 C  pz        
+ 
+ Vector   94  Occ=0.000000D+00  E=-7.720959D-03  Symmetry=a
+              MO Center= -2.3D-14, -3.9D-14,  3.3D-01, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      0.907809  15 Ca s                77     -0.509059   7 H  s         
+   261     -0.509059  22 H  s               157     -0.493833  14 H  s         
+   341     -0.493833  29 H  s               164     -0.382583  15 Ca s         
+    36      0.338295   4 C  s               220      0.338295  19 C  s         
+   116      0.308944  11 C  s               300      0.308944  26 C  s         
+ 
+ Vector   95  Occ=0.000000D+00  E= 1.160139D-02  Symmetry=a
+              MO Center= -2.2D-11,  8.0D-11,  4.6D-01, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   157     -0.649432  14 H  s               341     -0.649432  29 H  s         
+    77      0.639300   7 H  s               261      0.639300  22 H  s         
+    36     -0.567539   4 C  s               220     -0.567539  19 C  s         
+   116      0.548641  11 C  s               300      0.548641  26 C  s         
+   121     -0.288106  11 C  py              305      0.288106  26 C  py        
+ 
+ Vector   96  Occ=0.000000D+00  E= 1.167888D-02  Symmetry=b
+              MO Center=  2.2D-11, -8.0D-11,  5.0D-01, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    77      0.643105   7 H  s               261     -0.643105  22 H  s         
+   157     -0.638967  14 H  s               341      0.638967  29 H  s         
+    36     -0.570378   4 C  s               220      0.570378  19 C  s         
+   116      0.558759  11 C  s               300     -0.558759  26 C  s         
+   121     -0.281115  11 C  py              305     -0.281115  26 C  py        
+ 
+ Vector   97  Occ=0.000000D+00  E= 2.114409D-02  Symmetry=a
+              MO Center= -2.2D-15,  1.1D-15,  3.8D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   356      0.665124  32 H  s               386      0.665124  38 H  s         
+   371     -0.452664  35 H  s               401     -0.452664  41 H  s         
+   351      0.441774  31 H  s               381      0.441774  37 H  s         
+   366     -0.416223  34 H  s               396     -0.416223  40 H  s         
+   144      0.392796  13 C  s               328      0.392796  28 C  s         
+ 
+ Vector   98  Occ=0.000000D+00  E= 2.781940D-02  Symmetry=b
+              MO Center=  1.9D-12, -5.9D-13,  1.8D+00, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   351     -0.613319  31 H  s               381      0.613319  37 H  s         
+    50      0.582268   5 C  s               234     -0.582268  20 C  s         
+    64      0.431869   6 C  s               248     -0.431869  21 C  s         
+   356     -0.432852  32 H  s               386      0.432852  38 H  s         
+   346     -0.425034  30 H  s               376      0.425034  36 H  s         
+ 
+ Vector   99  Occ=0.000000D+00  E= 2.856323D-02  Symmetry=a
+              MO Center= -1.7D-12,  6.9D-13, -1.0D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.602368   3 H  s               214      0.602368  18 H  s         
+    64     -0.502383   6 C  s               248     -0.502383  21 C  s         
+   110      0.469087  10 H  s               294      0.469087  25 H  s         
+   371     -0.402245  35 H  s               401     -0.402245  41 H  s         
+   164     -0.380942  15 Ca s               165      0.349717  15 Ca s         
+ 
+ Vector  100  Occ=0.000000D+00  E= 2.977968D-02  Symmetry=b
+              MO Center=  6.5D-14,  5.2D-14, -1.9D+00, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366     -0.662220  34 H  s               396      0.662220  40 H  s         
+   130      0.624588  12 C  s               314     -0.624588  27 C  s         
+   371     -0.544744  35 H  s               401      0.544744  41 H  s         
+   144      0.467543  13 C  s               328     -0.467543  28 C  s         
+   361     -0.412030  33 H  s               391      0.412030  39 H  s         
+ 
+ Vector  101  Occ=0.000000D+00  E= 3.691267D-02  Symmetry=b
+              MO Center=  1.8D-13,  3.8D-14,  1.9D+00, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.810789   3 H  s               214     -0.810789  18 H  s         
+    64     -0.592669   6 C  s               248      0.592669  21 C  s         
+    68     -0.402273   6 C  px              252     -0.402273  21 C  px        
+    50      0.305560   5 C  s               234     -0.305560  20 C  s         
+   351     -0.296636  31 H  s               381      0.296636  37 H  s         
+ 
+ Vector  102  Occ=0.000000D+00  E= 3.882674D-02  Symmetry=a
+              MO Center=  5.7D-13,  4.0D-13, -5.8D-01, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      0.741743  10 H  s               294      0.741743  25 H  s         
+   144     -0.610303  13 C  s               328     -0.610303  28 C  s         
+    30     -0.578183   3 H  s               214     -0.578183  18 H  s         
+    64      0.543048   6 C  s               248      0.543048  21 C  s         
+   148      0.321808  13 C  px              332     -0.321808  28 C  px        
+ 
+ Vector  103  Occ=0.000000D+00  E= 4.046536D-02  Symmetry=b
+              MO Center= -9.7D-13, -5.7D-13, -1.9D+00, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      0.833706  10 H  s               294     -0.833706  25 H  s         
+   144     -0.565914  13 C  s               328      0.565914  28 C  s         
+   148      0.427081  13 C  px              332      0.427081  28 C  px        
+   366     -0.271606  34 H  s               396      0.271606  40 H  s         
+   371     -0.269535  35 H  s               401      0.269535  41 H  s         
+ 
+ Vector  104  Occ=0.000000D+00  E= 4.609395D-02  Symmetry=a
+              MO Center= -1.1D-14, -8.3D-14,  5.5D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      0.736574  15 Ca s               164     -0.633729  15 Ca s         
+    83      0.513506   8 O  s               267      0.513506  23 O  s         
+     3      0.507736   1 O  s               187      0.507736  16 O  s         
+    64     -0.397151   6 C  s               248     -0.397151  21 C  s         
+   144     -0.348899  13 C  s               328     -0.348899  28 C  s         
+ 
+ Vector  105  Occ=0.000000D+00  E= 6.254481D-02  Symmetry=b
+              MO Center=  1.8D-14, -1.2D-14,  1.2D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.590219   5 C  s               234     -0.590219  20 C  s         
+   144      0.521200  13 C  s               328     -0.521200  28 C  s         
+    64      0.479229   6 C  s               248     -0.479229  21 C  s         
+   130      0.472993  12 C  s               314     -0.472993  27 C  s         
+     3     -0.457793   1 O  s                83     -0.456379   8 O  s         
+ 
+ Vector  106  Occ=0.000000D+00  E= 7.938298D-02  Symmetry=a
+              MO Center= -7.0D-14, -1.6D-14,  5.9D-01, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.204257   5 C  s               234      1.204257  20 C  s         
+   346     -0.966561  30 H  s               376     -0.966561  36 H  s         
+   130     -0.819904  12 C  s               314     -0.819904  27 C  s         
+    64     -0.693240   6 C  s               248     -0.693240  21 C  s         
+   165     -0.553801  15 Ca s               356      0.553975  32 H  s         
+ 
+ Vector  107  Occ=0.000000D+00  E= 8.549465D-02  Symmetry=a
+              MO Center=  8.1D-13,  1.0D-12, -5.8D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.285653  12 C  s               314      1.285653  27 C  s         
+   361     -0.861436  33 H  s               391     -0.861436  39 H  s         
+   144     -0.722634  13 C  s               328     -0.722634  28 C  s         
+    64     -0.654366   6 C  s               248     -0.654366  21 C  s         
+    50      0.557350   5 C  s               234      0.557350  20 C  s         
+ 
+ Vector  108  Occ=0.000000D+00  E= 8.706967D-02  Symmetry=b
+              MO Center= -6.2D-13, -2.5D-13,  3.1D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   346      0.842933  30 H  s               376     -0.842933  36 H  s         
+   361     -0.727938  33 H  s               391      0.727938  39 H  s         
+    64      0.519930   6 C  s               248     -0.519930  21 C  s         
+   144     -0.514338  13 C  s               328      0.514338  28 C  s         
+    54     -0.468636   5 C  px              238     -0.468636  20 C  px        
+ 
+ Vector  109  Occ=0.000000D+00  E= 8.956040D-02  Symmetry=b
+              MO Center=  4.1D-14, -7.3D-14,  5.6D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.175766   5 C  s               234     -1.175766  20 C  s         
+   346     -0.881624  30 H  s               376      0.881624  36 H  s         
+   144     -0.529543  13 C  s               328      0.529543  28 C  s         
+   361     -0.401107  33 H  s               391      0.401107  39 H  s         
+   356      0.381576  32 H  s               386     -0.381576  38 H  s         
+ 
+ Vector  110  Occ=0.000000D+00  E= 9.232064D-02  Symmetry=b
+              MO Center= -2.5D-13, -6.0D-13, -5.9D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.275638  12 C  s               314     -1.275638  27 C  s         
+   361     -0.837350  33 H  s               391      0.837350  39 H  s         
+    64     -0.432328   6 C  s               248      0.432328  21 C  s         
+   366     -0.387102  34 H  s               396      0.387102  40 H  s         
+   371      0.376733  35 H  s               401     -0.376733  41 H  s         
+ 
+ Vector  111  Occ=0.000000D+00  E= 9.334864D-02  Symmetry=a
+              MO Center=  2.9D-14,  1.0D-14,  1.1D+00, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      1.119195  15 Ca s               351     -0.985890  31 H  s         
+   381     -0.985890  37 H  s                50      0.895435   5 C  s         
+   234      0.895435  20 C  s               164     -0.484096  15 Ca s         
+    54     -0.387846   5 C  px              238      0.387846  20 C  px        
+   366     -0.336340  34 H  s               396     -0.336340  40 H  s         
+ 
+ Vector  112  Occ=0.000000D+00  E= 9.713215D-02  Symmetry=a
+              MO Center=  1.4D-14,  2.6D-14, -7.8D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      0.756306  15 Ca s               366     -0.694901  34 H  s         
+   396     -0.694901  40 H  s               361      0.635614  33 H  s         
+   391      0.635614  39 H  s               134      0.562417  12 C  px        
+   318     -0.562417  27 C  px              144      0.549515  13 C  s         
+   328      0.549515  28 C  s               371     -0.398048  35 H  s         
+ 
+ Vector  113  Occ=0.000000D+00  E= 1.102729D-01  Symmetry=b
+              MO Center= -9.1D-14,  3.0D-14, -1.6D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.680592  15 Ca d -1             50      0.560599   5 C  s         
+   234     -0.560599  20 C  s                64     -0.496275   6 C  s         
+   248      0.496275  21 C  s               181      0.437105  15 Ca d -1      
+   130     -0.356277  12 C  s               314      0.356277  27 C  s         
+   346     -0.318365  30 H  s               376      0.318365  36 H  s         
+ 
+ Vector  114  Occ=0.000000D+00  E= 1.134218D-01  Symmetry=a
+              MO Center=  7.8D-14,  4.1D-14, -7.4D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   177      0.644401  15 Ca d  0            165     -0.542790  15 Ca s         
+    50     -0.414684   5 C  s               234     -0.414684  20 C  s         
+   346      0.378786  30 H  s               376      0.378786  36 H  s         
+   182      0.364847  15 Ca d  0            179     -0.320762  15 Ca d  2      
+   164      0.305337  15 Ca s               356     -0.268226  32 H  s         
+ 
+ Vector  115  Occ=0.000000D+00  E= 1.211143D-01  Symmetry=a
+              MO Center= -9.5D-14, -6.5D-14, -3.5D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.915173  34 H  s               396      0.915173  40 H  s         
+   144      0.808274  13 C  s               328      0.808274  28 C  s         
+    64     -0.676338   6 C  s               130     -0.676707  12 C  s         
+   248     -0.676338  21 C  s               314     -0.676707  27 C  s         
+   356      0.656536  32 H  s               386      0.656536  38 H  s         
+ 
+ Vector  116  Occ=0.000000D+00  E= 1.239723D-01  Symmetry=a
+              MO Center= -2.2D-13,  1.6D-13, -2.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.662963  15 Ca d -2            179     -0.407533  15 Ca d  2      
+   180      0.360736  15 Ca d -2            116     -0.339103  11 C  s         
+   300     -0.339103  26 C  s                36      0.321411   4 C  s         
+   220      0.321411  19 C  s               346      0.289121  30 H  s         
+   376      0.289121  36 H  s               371      0.241772  35 H  s         
+ 
+ Vector  117  Occ=0.000000D+00  E= 1.250526D-01  Symmetry=b
+              MO Center=  2.0D-13,  4.6D-14,  3.1D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   351      0.664215  31 H  s               381     -0.664215  37 H  s         
+   366      0.607506  34 H  s               396     -0.607506  40 H  s         
+   356     -0.577294  32 H  s               386      0.577294  38 H  s         
+    50     -0.570909   5 C  s               234      0.570909  20 C  s         
+    64      0.563177   6 C  s               248     -0.563177  21 C  s         
+ 
+ Vector  118  Occ=0.000000D+00  E= 1.311167D-01  Symmetry=b
+              MO Center=  4.2D-13,  3.7D-13, -7.2D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.891606  13 C  s               328     -0.891606  28 C  s         
+   366      0.888019  34 H  s               396     -0.888019  40 H  s         
+   371     -0.841831  35 H  s               401      0.841831  41 H  s         
+   130     -0.635287  12 C  s               314      0.635287  27 C  s         
+   356      0.626414  32 H  s               386     -0.626414  38 H  s         
+ 
+ Vector  119  Occ=0.000000D+00  E= 1.337155D-01  Symmetry=a
+              MO Center= -3.0D-13, -5.5D-13, -5.7D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      1.962366  15 Ca s               164     -1.102019  15 Ca s         
+   371     -0.746314  35 H  s               401     -0.746314  41 H  s         
+   361     -0.710110  33 H  s               391     -0.710110  39 H  s         
+   346     -0.640056  30 H  s               376     -0.640056  36 H  s         
+   144      0.598784  13 C  s               328      0.598784  28 C  s         
+ 
+ Vector  120  Occ=0.000000D+00  E= 1.377879D-01  Symmetry=a
+              MO Center= -9.0D-14,  1.2D-13,  1.8D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.643739   5 C  s               234      0.643739  20 C  s         
+   179      0.565403  15 Ca d  2            130      0.547007  12 C  s         
+   314      0.547007  27 C  s               351     -0.509356  31 H  s         
+   381     -0.509356  37 H  s                64     -0.498272   6 C  s         
+   248     -0.498272  21 C  s               175      0.375268  15 Ca d -2      
+ 
+ Vector  121  Occ=0.000000D+00  E= 1.655946D-01  Symmetry=b
+              MO Center= -6.8D-13,  1.9D-12,  3.1D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.682461   6 C  s               248     -0.682461  21 C  s         
+   144      0.632498  13 C  s               328     -0.632498  28 C  s         
+   351      0.613564  31 H  s               381     -0.613564  37 H  s         
+   356     -0.539384  32 H  s               386      0.539384  38 H  s         
+    56     -0.466291   5 C  pz              240      0.466291  20 C  pz        
+ 
+ Vector  122  Occ=0.000000D+00  E= 1.665026D-01  Symmetry=a
+              MO Center=  6.4D-13, -1.8D-12,  8.8D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   356     -0.545329  32 H  s               386     -0.545329  38 H  s         
+    64      0.500708   6 C  s               248      0.500708  21 C  s         
+   371     -0.498592  35 H  s               401     -0.498592  41 H  s         
+   351      0.455126  31 H  s               381      0.455126  37 H  s         
+   165      0.429413  15 Ca s                56     -0.390442   5 C  pz        
+ 
+ Vector  123  Occ=0.000000D+00  E= 1.748581D-01  Symmetry=b
+              MO Center=  4.3D-14, -1.1D-13, -1.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   178      0.658829  15 Ca d  1             97      0.383951   9 O  s         
+   281     -0.383951  24 O  s               176     -0.372825  15 Ca d -1      
+   356      0.327731  32 H  s               386     -0.327731  38 H  s         
+    17      0.318676   2 O  s               201     -0.318676  17 O  s         
+   371      0.312002  35 H  s               401     -0.312002  41 H  s         
+ 
+ Vector  124  Occ=0.000000D+00  E= 2.006343D-01  Symmetry=b
+              MO Center= -3.7D-13, -5.7D-13, -1.1D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.384955  13 C  s               328     -1.384955  28 C  s         
+   130     -1.234099  12 C  s               314      1.234099  27 C  s         
+   135     -0.933045  12 C  py              319     -0.933045  27 C  py        
+   148      0.708660  13 C  px              332      0.708660  28 C  px        
+   183     -0.670969  15 Ca d  1             97     -0.608218   9 O  s         
+ 
+ Vector  125  Occ=0.000000D+00  E= 2.047526D-01  Symmetry=a
+              MO Center=  4.1D-13,  6.3D-13, -4.9D-03, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -1.034218   6 C  s               248     -1.034218  21 C  s         
+    50      0.965201   5 C  s               234      0.965201  20 C  s         
+   144      0.923261  13 C  s               328      0.923261  28 C  s         
+   130     -0.871334  12 C  s               314     -0.871334  27 C  s         
+   116     -0.713924  11 C  s               300     -0.713924  26 C  s         
+ 
+ Vector  126  Occ=0.000000D+00  E= 2.120293D-01  Symmetry=b
+              MO Center= -2.5D-13,  1.2D-13,  1.3D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -1.805557   6 C  s               248      1.805557  21 C  s         
+    50      1.721864   5 C  s               234     -1.721864  20 C  s         
+    55      1.072963   5 C  py              239      1.072963  20 C  py        
+    69      0.968617   6 C  py              253      0.968617  21 C  py        
+    36      0.728484   4 C  s               220     -0.728484  19 C  s         
+ 
+ Vector  127  Occ=0.000000D+00  E= 2.208697D-01  Symmetry=a
+              MO Center=  2.5D-13,  1.9D-13, -1.2D+00, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      1.330220  15 Ca s               130      1.136991  12 C  s         
+   314      1.136991  27 C  s               144     -1.124828  13 C  s         
+   328     -1.124828  28 C  s               135      0.864743  12 C  py        
+   319     -0.864743  27 C  py              165     -0.735541  15 Ca s         
+   149      0.666267  13 C  py              333     -0.666267  28 C  py        
+ 
+ Vector  128  Occ=0.000000D+00  E= 2.277547D-01  Symmetry=a
+              MO Center=  2.8D-13,  1.5D-13,  5.2D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.564860   6 C  s               248      1.564860  21 C  s         
+    50     -1.392619   5 C  s               234     -1.392619  20 C  s         
+   144      1.174257  13 C  s               328      1.174257  28 C  s         
+    55     -0.939818   5 C  py              239      0.939818  20 C  py        
+    69     -0.903888   6 C  py              253      0.903888  21 C  py        
+ 
+ Vector  129  Occ=0.000000D+00  E= 2.328864D-01  Symmetry=b
+              MO Center=  3.7D-13, -1.1D-13, -3.0D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.097053  12 C  s               314     -1.097053  27 C  s         
+   149      0.769102  13 C  py              333      0.769102  28 C  py        
+   135      0.646883  12 C  py              319      0.646883  27 C  py        
+   144     -0.615391  13 C  s               328      0.615391  28 C  s         
+    17      0.609691   2 O  s               172     -0.611917  15 Ca px        
+ 
+ Vector  130  Occ=0.000000D+00  E= 2.353600D-01  Symmetry=a
+              MO Center= -5.5D-13, -1.4D-13,  5.9D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      1.186291  15 Ca s                17     -0.670442   2 O  s         
+   201     -0.670442  17 O  s               174      0.632342  15 Ca pz        
+    68     -0.475083   6 C  px              252      0.475083  21 C  px        
+    69      0.451856   6 C  py              253     -0.451856  21 C  py        
+   165     -0.414828  15 Ca s               356     -0.409135  32 H  s         
+ 
+ Vector  131  Occ=0.000000D+00  E= 2.524962D-01  Symmetry=b
+              MO Center= -1.3D-13,  9.3D-15,  2.7D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.992648   5 C  s               234     -0.992648  20 C  s         
+   144     -0.892054  13 C  s               328      0.892054  28 C  s         
+    69      0.877582   6 C  py              253      0.877582  21 C  py        
+   130      0.839275  12 C  s               314     -0.839275  27 C  s         
+    55      0.670306   5 C  py              239      0.670306  20 C  py        
+ 
+ Vector  132  Occ=0.000000D+00  E= 2.636925D-01  Symmetry=a
+              MO Center= -2.0D-13, -3.1D-13, -6.6D-02, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      1.010481  15 Ca s               130     -0.804527  12 C  s         
+   314     -0.804527  27 C  s                50     -0.785737   5 C  s         
+   234     -0.785737  20 C  s                64      0.673843   6 C  s         
+   248      0.673843  21 C  s               182      0.660820  15 Ca d  0      
+   149     -0.524879  13 C  py              333      0.524879  28 C  py        
+ 
+ Vector  133  Occ=0.000000D+00  E= 2.647565D-01  Symmetry=b
+              MO Center= -4.1D-15,  1.1D-12,  1.8D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.923424   4 C  py              225      0.923424  19 C  py        
+   121     -0.811118  11 C  py              305     -0.811118  26 C  py        
+    77      0.577576   7 H  s               130     -0.575383  12 C  s         
+   261     -0.577576  22 H  s               314      0.575383  27 C  s         
+     3     -0.567923   1 O  s                83      0.570363   8 O  s         
+ 
+ Vector  134  Occ=0.000000D+00  E= 2.702103D-01  Symmetry=a
+              MO Center=  2.6D-13, -9.6D-13,  3.1D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.793061   4 C  py              225     -0.793061  19 C  py        
+   121     -0.688768  11 C  py              305      0.688768  26 C  py        
+    64     -0.646154   6 C  s               248     -0.646154  21 C  s         
+     3     -0.628762   1 O  s               187     -0.628762  16 O  s         
+    83      0.588229   8 O  s               267      0.588229  23 O  s         
+ 
+ Vector  135  Occ=0.000000D+00  E= 2.921517D-01  Symmetry=b
+              MO Center= -2.0D-12,  4.0D-13, -5.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      1.071522  15 Ca d -1            144      0.807021  13 C  s         
+   328     -0.807021  28 C  s               371     -0.659784  35 H  s         
+   401      0.659784  41 H  s                97     -0.604450   9 O  s         
+   281      0.604450  24 O  s               149      0.499460  13 C  py        
+   333      0.499460  28 C  py               64     -0.466495   6 C  s         
+ 
+ Vector  136  Occ=0.000000D+00  E= 2.934696D-01  Symmetry=a
+              MO Center=  2.0D-12, -3.4D-13, -2.8D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   149      1.017030  13 C  py              333     -1.017030  28 C  py        
+   174      0.880514  15 Ca pz               97     -0.786191   9 O  s         
+   281     -0.786191  24 O  s               144      0.709534  13 C  s         
+   328      0.709534  28 C  s                68      0.600910   6 C  px        
+   252     -0.600910  21 C  px               17      0.455385   2 O  s         
+ 
+ Vector  137  Occ=0.000000D+00  E= 3.099402D-01  Symmetry=a
+              MO Center=  8.7D-14,  1.1D-15, -3.4D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      1.177120  15 Ca s               182     -0.806492  15 Ca d  0      
+   144     -0.651409  13 C  s               328     -0.651409  28 C  s         
+   174      0.628617  15 Ca pz               64     -0.607115   6 C  s         
+   248     -0.607115  21 C  s               371      0.608968  35 H  s         
+   401      0.608968  41 H  s                97      0.526057   9 O  s         
+ 
+ Vector  138  Occ=0.000000D+00  E= 3.171158D-01  Symmetry=b
+              MO Center= -1.9D-13, -1.2D-13, -5.1D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   149      1.125103  13 C  py              333      1.125103  28 C  py        
+   144      0.847635  13 C  s               328     -0.847635  28 C  s         
+   172      0.812251  15 Ca px               97     -0.798141   9 O  s         
+   281      0.798141  24 O  s               148      0.523947  13 C  px        
+   332      0.523947  28 C  px              134     -0.486967  12 C  px        
+ 
+ Vector  139  Occ=0.000000D+00  E= 3.318219D-01  Symmetry=b
+              MO Center= -5.7D-15,  4.5D-14,  2.6D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      2.492443   4 C  s               220     -2.492443  19 C  s         
+   116     -2.460774  11 C  s               300      2.460774  26 C  s         
+    40     -1.270116   4 C  px              224     -1.270116  19 C  px        
+    42     -1.101030   4 C  pz              226      1.101030  19 C  pz        
+   120     -1.087175  11 C  px              304     -1.087175  26 C  px        
+ 
+ Vector  140  Occ=0.000000D+00  E= 3.326839D-01  Symmetry=a
+              MO Center=  1.4D-13,  3.8D-14,  4.1D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      2.540869   4 C  s               220      2.540869  19 C  s         
+   116     -2.449888  11 C  s               300     -2.449888  26 C  s         
+    40     -1.252801   4 C  px              224      1.252801  19 C  px        
+    42     -1.078618   4 C  pz              120     -1.080720  11 C  px        
+   226     -1.078618  19 C  pz              304      1.080720  26 C  px        
+ 
+ Vector  141  Occ=0.000000D+00  E= 3.358743D-01  Symmetry=b
+              MO Center= -3.5D-13,  1.5D-13,  7.1D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   172      1.319285  15 Ca px               68      1.132323   6 C  px        
+   252      1.132323  21 C  px               64     -0.991667   6 C  s         
+   248      0.991667  21 C  s               116     -0.855829  11 C  s         
+   300      0.855829  26 C  s                17      0.683653   2 O  s         
+   201     -0.683653  17 O  s                69     -0.604278   6 C  py        
+ 
+ Vector  142  Occ=0.000000D+00  E= 3.516269D-01  Symmetry=a
+              MO Center= -9.7D-14,  1.5D-14,  1.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   180      1.369131  15 Ca d -2             64     -1.016741   6 C  s         
+   248     -1.016741  21 C  s               116      0.847754  11 C  s         
+   300      0.847754  26 C  s                68      0.825979   6 C  px        
+   252     -0.825979  21 C  px               36     -0.752669   4 C  s         
+   220     -0.752669  19 C  s               174     -0.730425  15 Ca pz        
+ 
+ Vector  143  Occ=0.000000D+00  E= 3.529767D-01  Symmetry=a
+              MO Center=  3.3D-13, -5.2D-14, -2.9D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   184      1.511433  15 Ca d  2            149     -0.729194  13 C  py        
+   333      0.729194  28 C  py              182      0.669295  15 Ca d  0      
+    68      0.546886   6 C  px              252     -0.546886  21 C  px        
+   165      0.507190  15 Ca s               144     -0.495508  13 C  s         
+   328     -0.495508  28 C  s               180      0.483452  15 Ca d -2      
+ 
+ Vector  144  Occ=0.000000D+00  E= 3.747557D-01  Symmetry=b
+              MO Center= -4.3D-14, -1.7D-13,  3.2D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   173      0.981823  15 Ca py              356      0.462002  32 H  s         
+   386     -0.462002  38 H  s               157      0.444861  14 H  s         
+   341     -0.444861  29 H  s                64     -0.416137   6 C  s         
+    77      0.415607   7 H  s               156     -0.416973  14 H  s         
+   248      0.416137  21 C  s               261     -0.415607  22 H  s         
+ 
+ Vector  145  Occ=0.000000D+00  E= 3.824817D-01  Symmetry=b
+              MO Center= -3.5D-13,  2.8D-12, -2.1D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      2.382476  15 Ca d  1            173      1.391802  15 Ca py        
+   181     -0.700009  15 Ca d -1            116      0.589151  11 C  s         
+   300     -0.589151  26 C  s                64      0.491079   6 C  s         
+   248     -0.491079  21 C  s               144      0.478071  13 C  s         
+   328     -0.478071  28 C  s               149      0.406538  13 C  py        
+ 
+ Vector  146  Occ=0.000000D+00  E= 3.833720D-01  Symmetry=a
+              MO Center=  3.8D-13, -2.7D-12,  3.6D-01, r^2= 2.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    77      0.651200   7 H  s               261      0.651200  22 H  s         
+   157      0.635103  14 H  s               341      0.635103  29 H  s         
+   156     -0.496499  14 H  s               340     -0.496499  29 H  s         
+   184      0.482350  15 Ca d  2             76     -0.479892   7 H  s         
+   260     -0.479892  22 H  s               165     -0.474985  15 Ca s         
+ 
+ Vector  147  Occ=0.000000D+00  E= 3.973936D-01  Symmetry=b
+              MO Center= -4.0D-13,  8.3D-13,  5.0D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      2.027389   4 C  s               220     -2.027389  19 C  s         
+   116     -1.769962  11 C  s               300      1.769962  26 C  s         
+   120     -0.728083  11 C  px              304     -0.728083  26 C  px        
+   183      0.704744  15 Ca d  1             42     -0.660339   4 C  pz        
+   226      0.660339  19 C  pz               50      0.654054   5 C  s         
+ 
+ Vector  148  Occ=0.000000D+00  E= 4.049870D-01  Symmetry=a
+              MO Center=  2.8D-13, -1.2D-13,  1.3D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.720508  12 C  s               314      0.720508  27 C  s         
+    50     -0.480396   5 C  s               234     -0.480396  20 C  s         
+   116     -0.467690  11 C  s               300     -0.467690  26 C  s         
+   356      0.465602  32 H  s               386      0.465602  38 H  s         
+   144     -0.452135  13 C  s               328     -0.452135  28 C  s         
+ 
+ Vector  149  Occ=0.000000D+00  E= 4.116515D-01  Symmetry=b
+              MO Center= -1.6D-14, -3.7D-14, -4.9D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.970058  11 C  s               300     -0.970058  26 C  s         
+   183      0.855537  15 Ca d  1            149      0.618130  13 C  py        
+   333      0.618130  28 C  py               40      0.522980   4 C  px        
+   224      0.522980  19 C  px               36     -0.512878   4 C  s         
+   220      0.512878  19 C  s               130      0.475450  12 C  s         
+ 
+ Vector  150  Occ=0.000000D+00  E= 4.119622D-01  Symmetry=a
+              MO Center=  1.6D-13, -7.8D-13, -3.2D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.951733   4 C  s               220      1.951733  19 C  s         
+   116     -1.777534  11 C  s               300     -1.777534  26 C  s         
+   130     -1.111069  12 C  s               314     -1.111069  27 C  s         
+   121     -0.802190  11 C  py              305      0.802190  26 C  py        
+    40     -0.769713   4 C  px               50      0.770683   5 C  s         
+ 
+ Vector  151  Occ=0.000000D+00  E= 4.192848D-01  Symmetry=b
+              MO Center= -3.3D-13,  1.6D-13,  7.2D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.220895   5 C  s               234     -1.220895  20 C  s         
+   130      1.134461  12 C  s               314     -1.134461  27 C  s         
+    54     -0.705344   5 C  px              238     -0.705344  20 C  px        
+   135      0.510837  12 C  py              319      0.510837  27 C  py        
+   134      0.503261  12 C  px              318      0.503261  27 C  px        
+ 
+ Vector  152  Occ=0.000000D+00  E= 4.223170D-01  Symmetry=a
+              MO Center=  3.2D-13,  1.2D-13, -5.8D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.067252   5 C  s               234      1.067252  20 C  s         
+    64     -0.891015   6 C  s               248     -0.891015  21 C  s         
+   182     -0.495787  15 Ca d  0            130     -0.489224  12 C  s         
+   314     -0.489224  27 C  s                 3     -0.482401   1 O  s         
+   187     -0.482401  16 O  s               149      0.426623  13 C  py        
+ 
+ Vector  153  Occ=0.000000D+00  E= 4.243880D-01  Symmetry=a
+              MO Center=  6.2D-14, -1.6D-13,  1.1D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.175888  12 C  s               314      1.175888  27 C  s         
+    50      1.161167   5 C  s               234      1.161167  20 C  s         
+    54     -0.675957   5 C  px              238      0.675957  20 C  px        
+   135      0.604018  12 C  py              319     -0.604018  27 C  py        
+     3     -0.565218   1 O  s               187     -0.565218  16 O  s         
+ 
+ Vector  154  Occ=0.000000D+00  E= 4.441602D-01  Symmetry=b
+              MO Center= -2.8D-14, -1.9D-13, -3.4D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.110870   6 C  s               144      1.114733  13 C  s         
+   248     -1.110870  21 C  s               328     -1.114733  28 C  s         
+    36     -0.915039   4 C  s               220      0.915039  19 C  s         
+   116     -0.806206  11 C  s               300      0.806206  26 C  s         
+   183      0.801304  15 Ca d  1             35      0.574855   4 C  s         
+ 
+ Vector  155  Occ=0.000000D+00  E= 4.496353D-01  Symmetry=b
+              MO Center= -3.2D-14,  2.2D-14, -4.1D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.909980   5 C  s               130     -0.907200  12 C  s         
+   234     -0.909980  20 C  s               314      0.907200  27 C  s         
+   172     -0.762961  15 Ca px               54     -0.613217   5 C  px        
+   238     -0.613217  20 C  px              183      0.455732  15 Ca d  1      
+   129      0.439665  12 C  s               313     -0.439665  27 C  s         
+ 
+ Vector  156  Occ=0.000000D+00  E= 4.551466D-01  Symmetry=b
+              MO Center= -2.5D-15,  5.7D-15,  3.9D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.216494   6 C  s               248     -1.216494  21 C  s         
+   144     -1.198401  13 C  s               328      1.198401  28 C  s         
+    50     -0.663505   5 C  s               234      0.663505  20 C  s         
+   135      0.626159  12 C  py              319      0.626159  27 C  py        
+   130      0.586923  12 C  s               314     -0.586923  27 C  s         
+ 
+ Vector  157  Occ=0.000000D+00  E= 4.607469D-01  Symmetry=a
+              MO Center=  1.6D-13,  8.4D-15,  1.6D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.235934   6 C  s               248      1.235934  21 C  s         
+   144     -1.078909  13 C  s               328     -1.078909  28 C  s         
+    30     -0.698635   3 H  s               214     -0.698635  18 H  s         
+   110      0.590842  10 H  s               294      0.590842  25 H  s         
+    29      0.455591   3 H  s               213      0.455591  18 H  s         
+ 
+ Vector  158  Occ=0.000000D+00  E= 4.739679D-01  Symmetry=b
+              MO Center= -5.6D-13,  1.0D-12,  1.7D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.755074  13 C  s               328     -0.755074  28 C  s         
+   130     -0.615937  12 C  s               314      0.615937  27 C  s         
+    64      0.530175   6 C  s               248     -0.530175  21 C  s         
+   110     -0.453286  10 H  s               294      0.453286  25 H  s         
+    36      0.430391   4 C  s               220     -0.430391  19 C  s         
+ 
+ Vector  159  Occ=0.000000D+00  E= 4.761379D-01  Symmetry=a
+              MO Center=  3.8D-13, -1.0D-12,  2.2D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.585948   6 C  s               248      0.585948  21 C  s         
+    77     -0.486388   7 H  s               261     -0.486388  22 H  s         
+   122      0.437628  11 C  pz              306      0.437628  26 C  pz        
+   164     -0.392347  15 Ca s               165      0.372392  15 Ca s         
+   184      0.331049  15 Ca d  2             41     -0.318193   4 C  py        
+ 
+ Vector  160  Occ=0.000000D+00  E= 4.846887D-01  Symmetry=b
+              MO Center= -6.6D-14,  9.3D-14,  5.4D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.176176   6 C  s               248     -1.176176  21 C  s         
+   116      0.920780  11 C  s               300     -0.920780  26 C  s         
+    50     -0.906307   5 C  s               234      0.906307  20 C  s         
+   157     -0.652739  14 H  s               341      0.652739  29 H  s         
+    30     -0.632952   3 H  s               214      0.632952  18 H  s         
+ 
+ Vector  161  Occ=0.000000D+00  E= 4.888586D-01  Symmetry=b
+              MO Center= -2.4D-12,  2.3D-13,  1.6D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.547275  13 C  s               328     -1.547275  28 C  s         
+    36      1.014332   4 C  s               220     -1.014332  19 C  s         
+   130     -1.008064  12 C  s               314      1.008064  27 C  s         
+   110     -0.636004  10 H  s               294      0.636004  25 H  s         
+    64     -0.607603   6 C  s               248      0.607603  21 C  s         
+ 
+ Vector  162  Occ=0.000000D+00  E= 4.895350D-01  Symmetry=a
+              MO Center=  2.3D-12, -2.3D-13, -2.8D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.182624   4 C  s               220      1.182624  19 C  s         
+   144      0.906230  13 C  s               328      0.906230  28 C  s         
+   130     -0.889668  12 C  s               314     -0.889668  27 C  s         
+   180      0.710333  15 Ca d -2             35     -0.572878   4 C  s         
+   219     -0.572878  19 C  s               165     -0.428742  15 Ca s         
+ 
+ Vector  163  Occ=0.000000D+00  E= 4.997500D-01  Symmetry=a
+              MO Center=  8.0D-14, -1.7D-13,  9.3D-02, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.364394   4 C  s               116     -1.362233  11 C  s         
+   220      1.364394  19 C  s               300     -1.362233  26 C  s         
+   157      0.783504  14 H  s               341      0.783504  29 H  s         
+    64     -0.738701   6 C  s               248     -0.738701  21 C  s         
+    77     -0.706313   7 H  s               261     -0.706313  22 H  s         
+ 
+ Vector  164  Occ=0.000000D+00  E= 5.064715D-01  Symmetry=a
+              MO Center= -1.4D-13,  3.3D-14,  3.2D-01, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.488135   6 C  s               144      1.491305  13 C  s         
+   248      1.488135  21 C  s               328      1.491305  28 C  s         
+    50     -1.317583   5 C  s               234     -1.317583  20 C  s         
+   130     -1.023311  12 C  s               314     -1.023311  27 C  s         
+   110     -0.733326  10 H  s               294     -0.733326  25 H  s         
+ 
+ Vector  165  Occ=0.000000D+00  E= 5.152208D-01  Symmetry=b
+              MO Center= -3.6D-13, -2.7D-13,  1.7D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.534747   6 C  s               248     -1.534747  21 C  s         
+   144      1.525144  13 C  s               328     -1.525144  28 C  s         
+   183      1.173327  15 Ca d  1             50     -0.883788   5 C  s         
+   234      0.883788  20 C  s                36     -0.866651   4 C  s         
+   220      0.866651  19 C  s               130     -0.851244  12 C  s         
+ 
+ Vector  166  Occ=0.000000D+00  E= 5.199938D-01  Symmetry=a
+              MO Center= -2.2D-13,  2.0D-13,  2.9D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.297786   6 C  s               248      1.297786  21 C  s         
+    50     -0.818249   5 C  s               234     -0.818249  20 C  s         
+   180     -0.557803  15 Ca d -2             63     -0.529330   6 C  s         
+   247     -0.529330  21 C  s               361      0.475325  33 H  s         
+   391      0.475325  39 H  s               116      0.449150  11 C  s         
+ 
+ Vector  167  Occ=0.000000D+00  E= 5.206954D-01  Symmetry=b
+              MO Center=  7.2D-13,  2.3D-13,  9.0D-02, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.321749  11 C  s               300     -1.321749  26 C  s         
+    64     -1.189589   6 C  s               248      1.189589  21 C  s         
+    36     -1.107467   4 C  s               220      1.107467  19 C  s         
+    50      0.856556   5 C  s               234     -0.856556  20 C  s         
+   157     -0.697567  14 H  s               341      0.697567  29 H  s         
+ 
+ Vector  168  Occ=0.000000D+00  E= 5.263940D-01  Symmetry=a
+              MO Center= -1.9D-15,  7.8D-14,  1.7D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.195722   4 C  s               220      1.195722  19 C  s         
+    50     -0.675349   5 C  s               234     -0.675349  20 C  s         
+   144     -0.590684  13 C  s               328     -0.590684  28 C  s         
+   130      0.548597  12 C  s               314      0.548597  27 C  s         
+    64      0.481903   6 C  s               248      0.481903  21 C  s         
+ 
+ Vector  169  Occ=0.000000D+00  E= 5.280885D-01  Symmetry=b
+              MO Center=  1.3D-13,  1.3D-13, -2.3D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.794985  15 Ca d  1            144     -0.710694  13 C  s         
+   328      0.710694  28 C  s               361     -0.619332  33 H  s         
+   391      0.619332  39 H  s               130      0.610517  12 C  s         
+   314     -0.610517  27 C  s                50      0.579902   5 C  s         
+   234     -0.579902  20 C  s               110      0.542809  10 H  s         
+ 
+ Vector  170  Occ=0.000000D+00  E= 5.327647D-01  Symmetry=a
+              MO Center= -1.8D-13, -4.9D-13,  1.9D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.520431  11 C  s               300      1.520431  26 C  s         
+   184      1.084452  15 Ca d  2            144     -1.037148  13 C  s         
+   328     -1.037148  28 C  s               165     -0.839523  15 Ca s         
+   130      0.766114  12 C  s               314      0.766114  27 C  s         
+   115     -0.678075  11 C  s               299     -0.678075  26 C  s         
+ 
+ Vector  171  Occ=0.000000D+00  E= 5.401009D-01  Symmetry=b
+              MO Center= -5.0D-14,  4.0D-13, -2.4D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.829443  12 C  s               314     -0.829443  27 C  s         
+   366     -0.724329  34 H  s               396      0.724329  40 H  s         
+   144     -0.709289  13 C  s               328      0.709289  28 C  s         
+   365      0.495693  34 H  s               395     -0.495693  40 H  s         
+   351      0.491944  31 H  s               381     -0.491944  37 H  s         
+ 
+ Vector  172  Occ=0.000000D+00  E= 5.487313D-01  Symmetry=a
+              MO Center=  1.1D-13, -2.0D-13,  1.0D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.192031  11 C  s               144     -1.195589  13 C  s         
+   300     -1.192031  26 C  s               328     -1.195589  28 C  s         
+    36      1.118541   4 C  s               220      1.118541  19 C  s         
+   130      0.852802  12 C  s               314      0.852802  27 C  s         
+    64      0.780350   6 C  s               248      0.780350  21 C  s         
+ 
+ Vector  173  Occ=0.000000D+00  E= 5.648958D-01  Symmetry=b
+              MO Center=  1.3D-13,  1.1D-14,  2.4D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.351243  11 C  s               300      1.351243  26 C  s         
+    36      1.318819   4 C  s               220     -1.318819  19 C  s         
+   144     -0.776161  13 C  s               328      0.776161  28 C  s         
+    64      0.707744   6 C  s               248     -0.707744  21 C  s         
+   371      0.666073  35 H  s               401     -0.666073  41 H  s         
+ 
+ Vector  174  Occ=0.000000D+00  E= 5.752479D-01  Symmetry=a
+              MO Center= -9.2D-13,  1.5D-12, -4.0D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.999282   4 C  s               220      0.999282  19 C  s         
+   130     -0.987153  12 C  s               314     -0.987153  27 C  s         
+   366      0.929003  34 H  s               396      0.929003  40 H  s         
+   116     -0.916167  11 C  s               300     -0.916167  26 C  s         
+    50      0.675290   5 C  s               234      0.675290  20 C  s         
+ 
+ Vector  175  Occ=0.000000D+00  E= 5.798108D-01  Symmetry=b
+              MO Center=  2.6D-13, -1.6D-12, -2.0D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.785594  34 H  s               396     -0.785594  40 H  s         
+    36      0.695457   4 C  s               220     -0.695457  19 C  s         
+   120     -0.622515  11 C  px              304     -0.622515  26 C  px        
+   346     -0.599390  30 H  s               376      0.599390  36 H  s         
+    42     -0.542916   4 C  pz              226      0.542916  19 C  pz        
+ 
+ Vector  176  Occ=0.000000D+00  E= 5.811814D-01  Symmetry=b
+              MO Center=  5.1D-13,  1.3D-13,  1.0D+00, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.627993   5 C  s               234     -1.627993  20 C  s         
+   351     -1.161206  31 H  s               381      1.161206  37 H  s         
+    56      0.683392   5 C  pz              240     -0.683392  20 C  pz        
+    49     -0.649588   5 C  s               233      0.649588  20 C  s         
+   346     -0.635628  30 H  s               376      0.635628  36 H  s         
+ 
+ Vector  177  Occ=0.000000D+00  E= 5.845722D-01  Symmetry=a
+              MO Center=  1.1D-13,  2.1D-13, -5.3D-02, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.325504  12 C  s               314      1.325504  27 C  s         
+    69     -0.755174   6 C  py              253      0.755174  21 C  py        
+    50     -0.657043   5 C  s               234     -0.657043  20 C  s         
+   366     -0.517685  34 H  s               396     -0.517685  40 H  s         
+   361     -0.509725  33 H  s               391     -0.509725  39 H  s         
+ 
+ Vector  178  Occ=0.000000D+00  E= 5.894927D-01  Symmetry=a
+              MO Center=  3.7D-14,  8.0D-14,  1.1D+00, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.384612   5 C  s               234      1.384612  20 C  s         
+   351     -1.087136  31 H  s               381     -1.087136  37 H  s         
+   116     -0.784464  11 C  s               300     -0.784464  26 C  s         
+   144     -0.595244  13 C  s               328     -0.595244  28 C  s         
+   371      0.585204  35 H  s               401      0.585204  41 H  s         
+ 
+ Vector  179  Occ=0.000000D+00  E= 5.935018D-01  Symmetry=b
+              MO Center= -2.5D-13, -5.1D-14, -2.6D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.405049  12 C  s               314     -1.405049  27 C  s         
+   361     -1.019035  33 H  s               391      1.019035  39 H  s         
+    50      0.912536   5 C  s               234     -0.912536  20 C  s         
+   346     -0.607796  30 H  s               376      0.607796  36 H  s         
+    69      0.532416   6 C  py              253      0.532416  21 C  py        
+ 
+ Vector  180  Occ=0.000000D+00  E= 5.989090D-01  Symmetry=a
+              MO Center= -8.3D-14, -1.4D-13,  4.7D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   356      1.181011  32 H  s               386      1.181011  38 H  s         
+   371      1.009763  35 H  s               401      1.009763  41 H  s         
+    70     -0.876071   6 C  pz              254     -0.876071  21 C  pz        
+    64     -0.854414   6 C  s               248     -0.854414  21 C  s         
+   144     -0.818998  13 C  s               328     -0.818998  28 C  s         
+ 
+ Vector  181  Occ=0.000000D+00  E= 6.039317D-01  Symmetry=b
+              MO Center=  4.7D-14, -2.0D-13, -4.6D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.516841  13 C  s               328     -1.516841  28 C  s         
+    50     -1.171682   5 C  s               234      1.171682  20 C  s         
+   361     -0.838533  33 H  s               391      0.838533  39 H  s         
+   116      0.814783  11 C  s               300     -0.814783  26 C  s         
+   371     -0.767934  35 H  s               401      0.767934  41 H  s         
+ 
+ Vector  182  Occ=0.000000D+00  E= 6.062957D-01  Symmetry=a
+              MO Center=  2.7D-13,  3.4D-14,  2.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.979426   5 C  s               234      0.979426  20 C  s         
+   136     -0.920845  12 C  pz              320     -0.920845  27 C  pz        
+   346     -0.920492  30 H  s               376     -0.920492  36 H  s         
+    56     -0.822733   5 C  pz              240     -0.822733  20 C  pz        
+   366     -0.749284  34 H  s               396     -0.749284  40 H  s         
+ 
+ Vector  183  Occ=0.000000D+00  E= 6.092423D-01  Symmetry=a
+              MO Center=  1.7D-13,  4.8D-14, -1.4D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.473248  12 C  s               314      1.473248  27 C  s         
+    50      1.390440   5 C  s               234      1.390440  20 C  s         
+   361     -1.196913  33 H  s               391     -1.196913  39 H  s         
+   346     -0.810941  30 H  s               376     -0.810941  36 H  s         
+   116      0.641284  11 C  s               164     -0.641789  15 Ca s         
+ 
+ Vector  184  Occ=0.000000D+00  E= 6.127680D-01  Symmetry=b
+              MO Center= -2.0D-13,  6.5D-14,  5.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.440189   6 C  s               248     -1.440189  21 C  s         
+   130     -1.252878  12 C  s               314      1.252878  27 C  s         
+   346     -0.829624  30 H  s               376      0.829624  36 H  s         
+    54      0.737506   5 C  px              238      0.737506  20 C  px        
+    56     -0.660782   5 C  pz              240      0.660782  20 C  pz        
+ 
+ Vector  185  Occ=0.000000D+00  E= 6.155555D-01  Symmetry=a
+              MO Center=  6.9D-15, -3.0D-13, -7.7D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.762731   5 C  s               234      0.762731  20 C  s         
+   130      0.751169  12 C  s               314      0.751169  27 C  s         
+   149      0.733139  13 C  py              333     -0.733139  28 C  py        
+    69      0.717327   6 C  py              253     -0.717327  21 C  py        
+   116     -0.642885  11 C  s               300     -0.642885  26 C  s         
+ 
+ Vector  186  Occ=0.000000D+00  E= 6.197233D-01  Symmetry=b
+              MO Center=  7.9D-14, -2.0D-14,  1.2D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      1.009354   5 C  pz              240     -1.009354  20 C  pz        
+   136      0.911410  12 C  pz              320     -0.911410  27 C  pz        
+   366      0.844401  34 H  s               396     -0.844401  40 H  s         
+   351     -0.738158  31 H  s               381      0.738158  37 H  s         
+    50      0.598154   5 C  s               234     -0.598154  20 C  s         
+ 
+ Vector  187  Occ=0.000000D+00  E= 6.283830D-01  Symmetry=b
+              MO Center=  1.3D-13,  1.3D-14, -5.8D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130     -1.683414  12 C  s               314      1.683414  27 C  s         
+    50      1.532279   5 C  s               234     -1.532279  20 C  s         
+   144      1.221449  13 C  s               328     -1.221449  28 C  s         
+    69      1.192712   6 C  py              253      1.192712  21 C  py        
+    55      1.152082   5 C  py              239      1.152082  20 C  py        
+ 
+ Vector  188  Occ=0.000000D+00  E= 6.355646D-01  Symmetry=a
+              MO Center= -1.2D-13,  8.8D-14,  5.8D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.284531  13 C  s               328      1.284531  28 C  s         
+   130     -1.068295  12 C  s               314     -1.068295  27 C  s         
+    55     -1.060901   5 C  py              116     -1.056456  11 C  s         
+   239      1.060901  20 C  py              300     -1.056456  26 C  s         
+   351     -0.804368  31 H  s               381     -0.804368  37 H  s         
+ 
+ Vector  189  Occ=0.000000D+00  E= 6.421650D-01  Symmetry=b
+              MO Center=  4.5D-13,  1.3D-13, -5.3D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.235788  13 C  s               328     -1.235788  28 C  s         
+   183      1.152102  15 Ca d  1            116     -1.035811  11 C  s         
+   300      1.035811  26 C  s                64      0.866089   6 C  s         
+   248     -0.866089  21 C  s                70     -0.717042   6 C  pz        
+   254      0.717042  21 C  pz              130     -0.711774  12 C  s         
+ 
+ Vector  190  Occ=0.000000D+00  E= 6.470697D-01  Symmetry=a
+              MO Center= -3.4D-14,  1.0D-14, -6.1D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   135      1.412185  12 C  py              319     -1.412185  27 C  py        
+   150     -0.981693  13 C  pz              334     -0.981693  28 C  pz        
+   144     -0.762923  13 C  s               328     -0.762923  28 C  s         
+   371     -0.688261  35 H  s               401     -0.688261  41 H  s         
+   149      0.620779  13 C  py              333     -0.620779  28 C  py        
+ 
+ Vector  191  Occ=0.000000D+00  E= 6.504851D-01  Symmetry=b
+              MO Center= -2.2D-13,  2.5D-13, -9.8D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.475274   6 C  s               248     -1.475274  21 C  s         
+    50     -1.318712   5 C  s               234      1.318712  20 C  s         
+   371      1.242311  35 H  s               401     -1.242311  41 H  s         
+   150      0.884179  13 C  pz              334     -0.884179  28 C  pz        
+    55     -0.865373   5 C  py              239     -0.865373  20 C  py        
+ 
+ Vector  192  Occ=0.000000D+00  E= 6.510404D-01  Symmetry=a
+              MO Center= -2.6D-13, -3.8D-13,  3.8D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.824274   6 C  s               248      1.824274  21 C  s         
+    36     -1.598749   4 C  s               220     -1.598749  19 C  s         
+    50     -1.464298   5 C  s               234     -1.464298  20 C  s         
+   130      1.332766  12 C  s               314      1.332766  27 C  s         
+    55     -1.233578   5 C  py              239      1.233578  20 C  py        
+ 
+ Vector  193  Occ=0.000000D+00  E= 6.632730D-01  Symmetry=b
+              MO Center=  4.3D-16, -1.5D-14,  1.8D+00, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.629670   6 C  s               248     -1.629670  21 C  s         
+   356     -1.547846  32 H  s               386      1.547846  38 H  s         
+    70      0.725466   6 C  pz              254     -0.725466  21 C  pz        
+    68     -0.714616   6 C  px              252     -0.714616  21 C  px        
+    63     -0.678194   6 C  s               247      0.678194  21 C  s         
+ 
+ Vector  194  Occ=0.000000D+00  E= 6.829791D-01  Symmetry=a
+              MO Center=  6.5D-14, -9.9D-14, -1.7D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      2.351054  12 C  s               314      2.351054  27 C  s         
+    50      2.285956   5 C  s               234      2.285956  20 C  s         
+   144     -2.113055  13 C  s               328     -2.113055  28 C  s         
+    64     -2.050474   6 C  s               248     -2.050474  21 C  s         
+    69      0.988198   6 C  py              253     -0.988198  21 C  py        
+ 
+ Vector  195  Occ=0.000000D+00  E= 7.050572D-01  Symmetry=a
+              MO Center= -2.7D-15,  1.5D-13,  9.1D-02, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   184      0.768683  15 Ca d  2            121      0.696346  11 C  py        
+   305     -0.696346  26 C  py               68     -0.673423   6 C  px        
+   144     -0.673668  13 C  s               252      0.673423  21 C  px        
+   328     -0.673668  28 C  s               148      0.636629  13 C  px        
+   332     -0.636629  28 C  px               41      0.611815   4 C  py        
+ 
+ Vector  196  Occ=0.000000D+00  E= 7.122297D-01  Symmetry=b
+              MO Center=  3.3D-15,  3.0D-14, -4.6D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      2.864883  12 C  s               314     -2.864883  27 C  s         
+    50      2.189534   5 C  s               234     -2.189534  20 C  s         
+   144     -1.366154  13 C  s               328      1.366154  28 C  s         
+   149      1.066701  13 C  py              333      1.066701  28 C  py        
+   183      1.057427  15 Ca d  1            116     -0.859216  11 C  s         
+ 
+ Vector  197  Occ=0.000000D+00  E= 7.307179D-01  Symmetry=b
+              MO Center= -8.9D-14, -4.8D-14,  4.4D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      4.359829   4 C  s               220     -4.359829  19 C  s         
+   116     -4.265373  11 C  s               300      4.265373  26 C  s         
+    50     -1.958833   5 C  s               234      1.958833  20 C  s         
+    40     -1.739735   4 C  px              224     -1.739735  19 C  px        
+   120     -1.620944  11 C  px              304     -1.620944  26 C  px        
+ 
+ Vector  198  Occ=0.000000D+00  E= 7.351225D-01  Symmetry=a
+              MO Center=  1.0D-13, -4.9D-15,  2.3D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -4.206867  11 C  s               300     -4.206867  26 C  s         
+    36      4.137705   4 C  s               220      4.137705  19 C  s         
+    50     -1.913741   5 C  s               234     -1.913741  20 C  s         
+    40     -1.656709   4 C  px              224      1.656709  19 C  px        
+   120     -1.616273  11 C  px              304      1.616273  26 C  px        
+ 
+ Vector  199  Occ=0.000000D+00  E= 7.553408D-01  Symmetry=b
+              MO Center= -5.4D-14, -1.8D-13,  1.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.902633  15 Ca d  1             68      0.892279   6 C  px        
+   252      0.892279  21 C  px              173     -0.875700  15 Ca py        
+   148     -0.776605  13 C  px              332     -0.776605  28 C  px        
+    70      0.709905   6 C  pz              254     -0.709905  21 C  pz        
+   150     -0.633996  13 C  pz              334      0.633996  28 C  pz        
+ 
+ Vector  200  Occ=0.000000D+00  E= 7.727363D-01  Symmetry=a
+              MO Center= -7.1D-14, -6.4D-14, -1.1D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.789632  12 C  s               314      1.789632  27 C  s         
+   180     -1.171367  15 Ca d -2            129     -0.733378  12 C  s         
+   313     -0.733378  27 C  s               184     -0.727806  15 Ca d  2      
+   149      0.608661  13 C  py              333     -0.608661  28 C  py        
+   148      0.576234  13 C  px              332     -0.576234  28 C  px        
+ 
+ Vector  201  Occ=0.000000D+00  E= 8.016471D-01  Symmetry=a
+              MO Center= -2.5D-12,  1.3D-12,  5.4D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.501845   5 C  s               234      1.501845  20 C  s         
+   184     -1.138077  15 Ca d  2            116     -0.938208  11 C  s         
+   300     -0.938208  26 C  s                49     -0.768837   5 C  s         
+   233     -0.768837  20 C  s                68     -0.737364   6 C  px        
+   252      0.737364  21 C  px              130      0.691049  12 C  s         
+ 
+ Vector  202  Occ=0.000000D+00  E= 8.017385D-01  Symmetry=b
+              MO Center=  2.5D-12, -1.1D-12, -2.1D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.321816  12 C  s               314     -1.321816  27 C  s         
+   172      1.214881  15 Ca px               50     -0.726299   5 C  s         
+   234      0.726299  20 C  s                68      0.704714   6 C  px        
+   252      0.704714  21 C  px              148      0.658694  13 C  px        
+   332      0.658694  28 C  px              149      0.623194  13 C  py        
+ 
+ Vector  203  Occ=0.000000D+00  E= 8.446145D-01  Symmetry=b
+              MO Center=  1.8D-13, -3.7D-13,  8.0D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.028766   5 C  s               234     -3.028766  20 C  s         
+   130      1.415605  12 C  s               314     -1.415605  27 C  s         
+    40     -1.013793   4 C  px              224     -1.013793  19 C  px        
+   116     -0.966192  11 C  s               300      0.966192  26 C  s         
+    49     -0.769644   5 C  s               233      0.769644  20 C  s         
+ 
+ Vector  204  Occ=0.000000D+00  E= 8.605745D-01  Symmetry=a
+              MO Center= -4.2D-13,  3.5D-13,  7.0D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.367810   4 C  px              224     -1.367810  19 C  px        
+    55      1.276775   5 C  py              239     -1.276775  20 C  py        
+   144      1.207920  13 C  s               328      1.207920  28 C  s         
+   116      1.181673  11 C  s               300      1.181673  26 C  s         
+    64     -0.941005   6 C  s               248     -0.941005  21 C  s         
+ 
+ Vector  205  Occ=0.000000D+00  E= 8.735029D-01  Symmetry=b
+              MO Center=  4.1D-14, -5.8D-13, -2.7D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      3.252125  12 C  s               314     -3.252125  27 C  s         
+    64     -2.036289   6 C  s               248      2.036289  21 C  s         
+   144     -1.633832  13 C  s               328      1.633832  28 C  s         
+   120      1.149583  11 C  px              304      1.149583  26 C  px        
+    55      1.046922   5 C  py              239      1.046922  20 C  py        
+ 
+ Vector  206  Occ=0.000000D+00  E= 8.774938D-01  Symmetry=b
+              MO Center= -1.3D-12, -2.9D-13,  5.1D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      3.526873   6 C  s               248     -3.526873  21 C  s         
+   144     -2.829191  13 C  s               328      2.829191  28 C  s         
+    50     -2.160155   5 C  s               234      2.160155  20 C  s         
+   130      1.831682  12 C  s               314     -1.831682  27 C  s         
+    55     -1.171373   5 C  py              239     -1.171373  20 C  py        
+ 
+ Vector  207  Occ=0.000000D+00  E= 8.802990D-01  Symmetry=a
+              MO Center=  5.1D-13, -4.0D-13,  9.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.515532   5 C  s               234      3.515532  20 C  s         
+    64     -3.428132   6 C  s               248     -3.428132  21 C  s         
+   144      1.580878  13 C  s               328      1.580878  28 C  s         
+    69      1.139302   6 C  py              253     -1.139302  21 C  py        
+    55      0.963355   5 C  py              239     -0.963355  20 C  py        
+ 
+ Vector  208  Occ=0.000000D+00  E= 8.883546D-01  Symmetry=a
+              MO Center=  8.9D-13,  8.1D-13, -8.7D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      3.561173  13 C  s               328      3.561173  28 C  s         
+   130     -2.816130  12 C  s               314     -2.816130  27 C  s         
+    64      2.367372   6 C  s               248      2.367372  21 C  s         
+    50     -1.273382   5 C  s               234     -1.273382  20 C  s         
+   149     -1.233458  13 C  py              333      1.233458  28 C  py        
+ 
+ Vector  209  Occ=0.000000D+00  E= 9.083162D-01  Symmetry=b
+              MO Center=  5.9D-14,  3.7D-13, -5.5D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.752468  13 C  s               328     -2.752468  28 C  s         
+    64      2.662363   6 C  s               248     -2.662363  21 C  s         
+    50     -1.889337   5 C  s               234      1.889337  20 C  s         
+   120      1.145398  11 C  px              304      1.145398  26 C  px        
+   134      1.095582  12 C  px              318      1.095582  27 C  px        
+ 
+ Vector  210  Occ=0.000000D+00  E= 9.154790D-01  Symmetry=a
+              MO Center=  5.7D-14, -1.3D-13, -5.8D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      2.286424  12 C  s               314      2.286424  27 C  s         
+    50     -1.680022   5 C  s               234     -1.680022  20 C  s         
+   120      1.490098  11 C  px              304     -1.490098  26 C  px        
+    64      1.353350   6 C  s               248      1.353350  21 C  s         
+   122      1.160953  11 C  pz              306      1.160953  26 C  pz        
+ 
+ Vector  211  Occ=0.000000D+00  E= 9.328871D-01  Symmetry=b
+              MO Center=  6.4D-14,  3.7D-13, -8.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.913965   5 C  s               234     -0.913965  20 C  s         
+    64     -0.813733   6 C  s               248      0.813733  21 C  s         
+    36     -0.740635   4 C  s               121      0.743818  11 C  py        
+   220      0.740635  19 C  s               305      0.743818  26 C  py        
+    40      0.673379   4 C  px              224      0.673379  19 C  px        
+ 
+ Vector  212  Occ=0.000000D+00  E= 9.500521D-01  Symmetry=a
+              MO Center= -5.3D-14, -1.8D-13,  2.9D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      2.195381  11 C  py              305     -2.195381  26 C  py        
+    41     -1.667971   4 C  py              225      1.667971  19 C  py        
+    50      1.304164   5 C  s               234      1.304164  20 C  s         
+   130     -1.279043  12 C  s               314     -1.279043  27 C  s         
+   116      1.074556  11 C  s               300      1.074556  26 C  s         
+ 
+ Vector  213  Occ=0.000000D+00  E= 9.607703D-01  Symmetry=a
+              MO Center=  6.7D-15, -1.1D-13,  3.4D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.774369  12 C  s               314      1.774369  27 C  s         
+   144     -1.631105  13 C  s               328     -1.631105  28 C  s         
+    41      1.111177   4 C  py              225     -1.111177  19 C  py        
+    50     -1.073913   5 C  s               234     -1.073913  20 C  s         
+   121     -0.673957  11 C  py              305      0.673957  26 C  py        
+ 
+ Vector  214  Occ=0.000000D+00  E= 9.645397D-01  Symmetry=b
+              MO Center=  1.5D-13,  1.6D-13, -1.6D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -3.021766  13 C  s               328      3.021766  28 C  s         
+   130      2.759275  12 C  s               314     -2.759275  27 C  s         
+   121     -2.310101  11 C  py              305     -2.310101  26 C  py        
+    41      1.916014   4 C  py              225      1.916014  19 C  py        
+    50     -1.742893   5 C  s               234      1.742893  20 C  s         
+ 
+ Vector  215  Occ=0.000000D+00  E= 9.833736D-01  Symmetry=b
+              MO Center=  1.3D-14,  3.9D-14,  1.0D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.420947   5 C  s               234     -1.420947  20 C  s         
+    42     -0.771048   4 C  pz              226      0.771048  19 C  pz        
+   116     -0.731816  11 C  s               120     -0.728849  11 C  px        
+   300      0.731816  26 C  s               304     -0.728849  26 C  px        
+    40     -0.685664   4 C  px              224     -0.685664  19 C  px        
+ 
+ Vector  216  Occ=0.000000D+00  E= 9.974838D-01  Symmetry=a
+              MO Center= -1.5D-13, -7.8D-14,  2.6D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      2.788089   6 C  s               248      2.788089  21 C  s         
+    50     -2.463905   5 C  s               234     -2.463905  20 C  s         
+   144      1.248651  13 C  s               328      1.248651  28 C  s         
+    69     -1.077406   6 C  py              253      1.077406  21 C  py        
+   130     -0.956748  12 C  s               314     -0.956748  27 C  s         
+ 
+ Vector  217  Occ=0.000000D+00  E= 1.017098D+00  Symmetry=b
+              MO Center=  8.7D-13,  4.5D-13, -8.1D-01, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.881483   6 C  s               248     -0.881483  21 C  s         
+   148     -0.584762  13 C  px              332     -0.584762  28 C  px        
+    69     -0.540338   6 C  py              253     -0.540338  21 C  py        
+   144      0.500197  13 C  s               328     -0.500197  28 C  s         
+    68     -0.486054   6 C  px              252     -0.486054  21 C  px        
+ 
+ Vector  218  Occ=0.000000D+00  E= 1.019020D+00  Symmetry=a
+              MO Center= -9.4D-13, -5.8D-13,  1.5D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.380749   6 C  s               248      1.380749  21 C  s         
+   116     -1.005872  11 C  s               300     -1.005872  26 C  s         
+    50     -0.978047   5 C  s               234     -0.978047  20 C  s         
+    36      0.800574   4 C  s               121     -0.802283  11 C  py        
+   220      0.800574  19 C  s               305      0.802283  26 C  py        
+ 
+ Vector  219  Occ=0.000000D+00  E= 1.034948D+00  Symmetry=b
+              MO Center= -3.3D-13, -1.2D-13,  6.8D-01, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.111406   5 C  s               234     -1.111406  20 C  s         
+    64     -1.091570   6 C  s               248      1.091570  21 C  s         
+   144     -0.744429  13 C  s               328      0.744429  28 C  s         
+   130      0.648553  12 C  s               314     -0.648553  27 C  s         
+    68     -0.442244   6 C  px              252     -0.442244  21 C  px        
+ 
+ Vector  220  Occ=0.000000D+00  E= 1.038669D+00  Symmetry=a
+              MO Center=  2.8D-13,  2.2D-13, -9.2D-01, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.784773  13 C  s               328      2.784773  28 C  s         
+   130     -2.457885  12 C  s               314     -2.457885  27 C  s         
+   148      0.851184  13 C  px              332     -0.851184  28 C  px        
+   149     -0.793536  13 C  py              333      0.793536  28 C  py        
+   135     -0.725398  12 C  py              319      0.725398  27 C  py        
+ 
+ Vector  221  Occ=0.000000D+00  E= 1.072410D+00  Symmetry=b
+              MO Center= -1.1D-13,  4.1D-13,  1.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.089133  13 C  s               328     -1.089133  28 C  s         
+   130     -0.850227  12 C  s               314      0.850227  27 C  s         
+    50      0.686965   5 C  s               234     -0.686965  20 C  s         
+    22     -0.570280   2 O  py              206     -0.570280  17 O  py        
+    64     -0.547428   6 C  s               248      0.547428  21 C  s         
+ 
+ Vector  222  Occ=0.000000D+00  E= 1.097194D+00  Symmetry=a
+              MO Center= -1.7D-13,  5.2D-13,  8.5D-03, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.755315  11 C  py              305     -0.755315  26 C  py        
+    87     -0.637157   8 O  px              271      0.637157  23 O  px        
+    69      0.510978   6 C  py              253     -0.510978  21 C  py        
+   130      0.470106  12 C  s               314      0.470106  27 C  s         
+     9      0.424037   1 O  pz              193      0.424037  16 O  pz        
+ 
+ Vector  223  Occ=0.000000D+00  E= 1.115098D+00  Symmetry=a
+              MO Center=  3.0D-14,  5.4D-13,  6.9D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.109596  13 C  s               328      1.109596  28 C  s         
+    97     -0.807843   9 O  s               281     -0.807843  24 O  s         
+    17     -0.756605   2 O  s               201     -0.756605  17 O  s         
+    68     -0.740024   6 C  px              252      0.740024  21 C  px        
+   148      0.714811  13 C  px              332     -0.714811  28 C  px        
+ 
+ Vector  224  Occ=0.000000D+00  E= 1.126629D+00  Symmetry=a
+              MO Center= -2.9D-13,  5.9D-13,  6.9D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.446987   6 C  s               184     -0.445419  15 Ca d  2      
+   248      0.446987  21 C  s                42      0.367351   4 C  pz        
+   226      0.367351  19 C  pz               50     -0.365515   5 C  s         
+   234     -0.365515  20 C  s                40      0.349043   4 C  px        
+   224     -0.349043  19 C  px                7     -0.345698   1 O  px        
+ 
+ Vector  225  Occ=0.000000D+00  E= 1.136817D+00  Symmetry=b
+              MO Center=  1.8D-13, -8.8D-13, -3.6D-02, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.958153  13 C  s               328     -1.958153  28 C  s         
+    64      1.924818   6 C  s               248     -1.924818  21 C  s         
+   183      1.676990  15 Ca d  1            148      0.934796  13 C  px        
+   332      0.934796  28 C  px               68     -0.728755   6 C  px        
+   252     -0.728755  21 C  px               87      0.687006   8 O  px        
+ 
+ Vector  226  Occ=0.000000D+00  E= 1.139066D+00  Symmetry=b
+              MO Center=  3.3D-13, -6.0D-13, -5.2D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.913842  12 C  s               314     -0.913842  27 C  s         
+   149      0.728896  13 C  py              333      0.728896  28 C  py        
+   101      0.661365   9 O  px              285      0.661365  24 O  px        
+    50     -0.512956   5 C  s               172      0.512552  15 Ca px        
+   234      0.512956  20 C  s               173      0.480227  15 Ca py        
+ 
+ Vector  227  Occ=0.000000D+00  E= 1.170080D+00  Symmetry=b
+              MO Center= -2.7D-13,  6.6D-13,  9.3D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.992343  13 C  s               328     -0.992343  28 C  s         
+    50     -0.843252   5 C  s               234      0.843252  20 C  s         
+    64      0.732070   6 C  s               248     -0.732070  21 C  s         
+    69     -0.464423   6 C  py              253     -0.464423  21 C  py        
+   148      0.439447  13 C  px              332      0.439447  28 C  px        
+ 
+ Vector  228  Occ=0.000000D+00  E= 1.185771D+00  Symmetry=b
+              MO Center=  3.0D-14,  1.4D-13,  3.4D-01, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.828203   6 C  py              253      0.828203  21 C  py        
+    50      0.803303   5 C  s               234     -0.803303  20 C  s         
+   130      0.666594  12 C  s               314     -0.666594  27 C  s         
+    64     -0.618069   6 C  s               248      0.618069  21 C  s         
+   148     -0.601151  13 C  px              332     -0.601151  28 C  px        
+ 
+ Vector  229  Occ=0.000000D+00  E= 1.198023D+00  Symmetry=a
+              MO Center= -1.0D-13,  2.1D-13,  2.4D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.332203  12 C  s               314      1.332203  27 C  s         
+    64      1.288294   6 C  s               248      1.288294  21 C  s         
+   144     -1.174326  13 C  s               328     -1.174326  28 C  s         
+    17     -0.942027   2 O  s               201     -0.942027  17 O  s         
+    50     -0.758313   5 C  s               234     -0.758313  20 C  s         
+ 
+ Vector  230  Occ=0.000000D+00  E= 1.202447D+00  Symmetry=a
+              MO Center=  3.0D-13, -8.1D-13, -4.5D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      0.562625  15 Ca s                97      0.477040   9 O  s         
+   281      0.477040  24 O  s               116     -0.438520  11 C  s         
+   300     -0.438520  26 C  s                83      0.406587   8 O  s         
+   267      0.406587  23 O  s                 9      0.383620   1 O  pz        
+   193      0.383620  16 O  pz               50     -0.364498   5 C  s         
+ 
+ Vector  231  Occ=0.000000D+00  E= 1.209323D+00  Symmetry=b
+              MO Center= -6.5D-13,  3.2D-12, -1.8D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.638032  13 C  s               328     -0.638032  28 C  s         
+    88     -0.473611   8 O  py              272     -0.473611  23 O  py        
+   101      0.406501   9 O  px              285      0.406501  24 O  px        
+     8      0.396693   1 O  py              192      0.396693  16 O  py        
+    17      0.361018   2 O  s               201     -0.361018  17 O  s         
+ 
+ Vector  232  Occ=0.000000D+00  E= 1.215917D+00  Symmetry=b
+              MO Center= -6.7D-12,  1.7D-11,  1.2D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.909746   6 C  s               248     -0.909746  21 C  s         
+    50     -0.543795   5 C  s               234      0.543795  20 C  s         
+   183      0.463823  15 Ca d  1            116     -0.460821  11 C  s         
+   300      0.460821  26 C  s               102      0.446973   9 O  py        
+   286      0.446973  24 O  py              121     -0.439727  11 C  py        
+ 
+ Vector  233  Occ=0.000000D+00  E= 1.219735D+00  Symmetry=a
+              MO Center=  7.4D-12, -2.0D-11,  4.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.682972   5 C  s               234      0.682972  20 C  s         
+    64     -0.526023   6 C  s               248     -0.526023  21 C  s         
+     7     -0.266484   1 O  px              191      0.266484  16 O  px        
+    56     -0.252496   5 C  pz              240     -0.252496  20 C  pz        
+    69      0.242744   6 C  py              253     -0.242744  21 C  py        
+ 
+ Vector  234  Occ=0.000000D+00  E= 1.242086D+00  Symmetry=a
+              MO Center= -1.9D-13,  3.5D-13,  4.3D-01, r^2= 9.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.109711   6 C  s               248      1.109711  21 C  s         
+    50     -0.878283   5 C  s               234     -0.878283  20 C  s         
+   144     -0.710716  13 C  s               328     -0.710716  28 C  s         
+     8     -0.627928   1 O  py              192      0.627928  16 O  py        
+   130      0.529653  12 C  s               314      0.529653  27 C  s         
+ 
+ Vector  235  Occ=0.000000D+00  E= 1.248175D+00  Symmetry=b
+              MO Center=  3.4D-14, -7.4D-13, -9.4D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.964891  13 C  s               328     -0.964891  28 C  s         
+   102      0.899836   9 O  py              286      0.899836  24 O  py        
+   183      0.583702  15 Ca d  1            148      0.574987  13 C  px        
+   332      0.574987  28 C  px               97     -0.554698   9 O  s         
+   281      0.554698  24 O  s               150      0.504313  13 C  pz        
+ 
+ Vector  236  Occ=0.000000D+00  E= 1.272683D+00  Symmetry=a
+              MO Center=  8.6D-13,  1.6D-12, -8.6D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.625856   6 C  s               248      1.625856  21 C  s         
+    17     -1.203444   2 O  s               201     -1.203444  17 O  s         
+   116     -1.109507  11 C  s               130     -1.111916  12 C  s         
+   300     -1.109507  26 C  s               314     -1.111916  27 C  s         
+    83      1.093714   8 O  s               267      1.093714  23 O  s         
+ 
+ Vector  237  Occ=0.000000D+00  E= 1.274038D+00  Symmetry=b
+              MO Center= -9.2D-13, -8.0D-13,  2.9D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.940785   2 O  s               201     -0.940785  17 O  s         
+    64     -0.798372   6 C  s               248      0.798372  21 C  s         
+    22     -0.609075   2 O  py              206     -0.609075  17 O  py        
+     3      0.558911   1 O  s               187     -0.558911  16 O  s         
+    16     -0.411003   2 O  s               200      0.411003  17 O  s         
+ 
+ Vector  238  Occ=0.000000D+00  E= 1.290759D+00  Symmetry=b
+              MO Center= -7.4D-14,  6.9D-12,  5.2D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      2.063103   6 C  s               248     -2.063103  21 C  s         
+    50     -1.538666   5 C  s               234      1.538666  20 C  s         
+   144      1.202441  13 C  s               328     -1.202441  28 C  s         
+   130     -1.168945  12 C  s               314      1.168945  27 C  s         
+    17     -0.840454   2 O  s               201      0.840454  17 O  s         
+ 
+ Vector  239  Occ=0.000000D+00  E= 1.294548D+00  Symmetry=a
+              MO Center=  1.1D-13, -7.6D-12, -3.1D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.134173  13 C  s               328      2.134173  28 C  s         
+   130     -1.412204  12 C  s               314     -1.412204  27 C  s         
+     3      1.168912   1 O  s               187      1.168912  16 O  s         
+    50     -1.159308   5 C  s               234     -1.159308  20 C  s         
+    36     -1.146221   4 C  s               220     -1.146221  19 C  s         
+ 
+ Vector  240  Occ=0.000000D+00  E= 1.299460D+00  Symmetry=a
+              MO Center=  1.0D-13,  9.8D-15, -4.7D-01, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.579494  13 C  s               328      1.579494  28 C  s         
+    64      1.062734   6 C  s               248      1.062734  21 C  s         
+    97     -1.044500   9 O  s               281     -1.044500  24 O  s         
+   101      0.861514   9 O  px              285     -0.861514  24 O  px        
+    17     -0.846996   2 O  s               201     -0.846996  17 O  s         
+ 
+ Vector  241  Occ=0.000000D+00  E= 1.340058D+00  Symmetry=a
+              MO Center= -1.1D-12, -1.4D-13, -1.4D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.736969  15 Ca pz               97      0.655037   9 O  s         
+   281      0.655037  24 O  s                 3      0.572647   1 O  s         
+   187      0.572647  16 O  s                21      0.556107   2 O  px        
+   205     -0.556107  17 O  px              184     -0.514326  15 Ca d  2      
+    96     -0.441652   9 O  s               280     -0.441652  24 O  s         
+ 
+ Vector  242  Occ=0.000000D+00  E= 1.345200D+00  Symmetry=b
+              MO Center=  1.2D-12,  1.8D-13, -4.9D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      1.763565  15 Ca d  1              3      1.027642   1 O  s         
+   187     -1.027642  16 O  s                64      0.964389   6 C  s         
+   248     -0.964389  21 C  s                97      0.931085   9 O  s         
+   281     -0.931085  24 O  s               181     -0.719523  15 Ca d -1      
+    96     -0.514139   9 O  s               280      0.514139  24 O  s         
+ 
+ Vector  243  Occ=0.000000D+00  E= 1.370166D+00  Symmetry=a
+              MO Center= -3.8D-12, -1.8D-12,  2.0D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.557733  13 C  s               328      1.557733  28 C  s         
+    83     -0.779176   8 O  s               267     -0.779176  23 O  s         
+   184     -0.770292  15 Ca d  2             64      0.581669   6 C  s         
+   248      0.581669  21 C  s               180     -0.564153  15 Ca d -2      
+    36     -0.530494   4 C  s               220     -0.530494  19 C  s         
+ 
+ Vector  244  Occ=0.000000D+00  E= 1.370536D+00  Symmetry=b
+              MO Center=  3.5D-12,  2.5D-12, -3.1D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      1.595483   8 O  s               267     -1.595483  23 O  s         
+   183      1.504426  15 Ca d  1             64      0.960662   6 C  s         
+   248     -0.960662  21 C  s               181     -0.814531  15 Ca d -1      
+    82     -0.789220   8 O  s               266      0.789220  23 O  s         
+   116     -0.762756  11 C  s               300      0.762756  26 C  s         
+ 
+ Vector  245  Occ=0.000000D+00  E= 1.382704D+00  Symmetry=b
+              MO Center=  3.3D-13, -4.0D-13,  6.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.684669   6 C  s               248     -1.684669  21 C  s         
+    17     -0.860015   2 O  s               201      0.860015  17 O  s         
+    83     -0.516774   8 O  s               267      0.516774  23 O  s         
+    68     -0.478569   6 C  px              252     -0.478569  21 C  px        
+     7     -0.403117   1 O  px               55     -0.402545   5 C  py        
+ 
+ Vector  246  Occ=0.000000D+00  E= 1.405525D+00  Symmetry=a
+              MO Center=  8.8D-13,  1.7D-12, -1.2D+00, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.726400   6 C  s               248      0.726400  21 C  s         
+   130     -0.589115  12 C  s               314     -0.589115  27 C  s         
+    83     -0.500584   8 O  s               267     -0.500584  23 O  s         
+   144      0.487506  13 C  s               328      0.487506  28 C  s         
+    17     -0.474578   2 O  s               201     -0.474578  17 O  s         
+ 
+ Vector  247  Occ=0.000000D+00  E= 1.411229D+00  Symmetry=a
+              MO Center= -6.9D-12,  3.4D-12,  8.2D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.759659   5 C  s               234      0.759659  20 C  s         
+   144     -0.725535  13 C  s               328     -0.725535  28 C  s         
+    64     -0.469184   6 C  s               248     -0.469184  21 C  s         
+   130      0.428957  12 C  s               314      0.428957  27 C  s         
+    83     -0.411897   8 O  s               267     -0.411897  23 O  s         
+ 
+ Vector  248  Occ=0.000000D+00  E= 1.412548D+00  Symmetry=b
+              MO Center=  5.2D-12,  9.4D-14,  4.8D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.307751   1 O  s               187     -1.307751  16 O  s         
+    50     -1.233854   5 C  s               234      1.233854  20 C  s         
+   144      1.155132  13 C  s               328     -1.155132  28 C  s         
+    36     -0.925531   4 C  s               220      0.925531  19 C  s         
+   116      0.890721  11 C  s               300     -0.890721  26 C  s         
+ 
+ Vector  249  Occ=0.000000D+00  E= 1.416668D+00  Symmetry=b
+              MO Center=  6.0D-13, -4.8D-12, -1.1D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.256704  13 C  s               328     -1.256704  28 C  s         
+    64      0.969751   6 C  s               248     -0.969751  21 C  s         
+   183      0.865060  15 Ca d  1            130     -0.701305  12 C  s         
+   314      0.701305  27 C  s               181     -0.500688  15 Ca d -1      
+    83      0.473343   8 O  s               267     -0.473343  23 O  s         
+ 
+ Vector  250  Occ=0.000000D+00  E= 1.422480D+00  Symmetry=b
+              MO Center= -2.7D-13,  6.9D-13,  4.2D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.074394  13 C  s               328     -2.074394  28 C  s         
+   130     -0.880898  12 C  s               314      0.880898  27 C  s         
+    97     -0.865098   9 O  s               281      0.865098  24 O  s         
+   148      0.702174  13 C  px              332      0.702174  28 C  px        
+    36     -0.679623   4 C  s               220      0.679623  19 C  s         
+ 
+ Vector  251  Occ=0.000000D+00  E= 1.428950D+00  Symmetry=a
+              MO Center=  6.9D-13, -1.2D-12,  5.7D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.512136   6 C  s               248      1.512136  21 C  s         
+   144     -1.211189  13 C  s               328     -1.211189  28 C  s         
+    36      1.072471   4 C  s               220      1.072471  19 C  s         
+     3     -1.024728   1 O  s               187     -1.024728  16 O  s         
+   116     -0.980232  11 C  s               300     -0.980232  26 C  s         
+ 
+ Vector  252  Occ=0.000000D+00  E= 1.446318D+00  Symmetry=b
+              MO Center= -2.2D-12,  2.0D-11, -9.8D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.304013   1 O  s               187     -1.304013  16 O  s         
+    50     -0.718798   5 C  s               234      0.718798  20 C  s         
+    97      0.691307   9 O  s               281     -0.691307  24 O  s         
+   183      0.610096  15 Ca d  1              2     -0.595704   1 O  s         
+   186      0.595704  16 O  s               144     -0.463178  13 C  s         
+ 
+ Vector  253  Occ=0.000000D+00  E= 1.447264D+00  Symmetry=a
+              MO Center=  2.0D-12, -1.9D-11, -5.3D-02, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.078962  12 C  s               314      1.078962  27 C  s         
+    83     -0.876469   8 O  s               267     -0.876469  23 O  s         
+   180      0.613282  15 Ca d -2             88      0.565008   8 O  py        
+   272     -0.565008  23 O  py               50      0.506668   5 C  s         
+   234      0.506668  20 C  s                64     -0.472917   6 C  s         
+ 
+ Vector  254  Occ=0.000000D+00  E= 1.455874D+00  Symmetry=a
+              MO Center=  2.0D-13, -3.1D-13,  5.1D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -2.490820   6 C  s               248     -2.490820  21 C  s         
+    50      2.360602   5 C  s               234      2.360602  20 C  s         
+   144      2.247743  13 C  s               328      2.247743  28 C  s         
+   130     -2.188295  12 C  s               314     -2.188295  27 C  s         
+     3     -1.700598   1 O  s               187     -1.700598  16 O  s         
+ 
+ Vector  255  Occ=0.000000D+00  E= 1.462752D+00  Symmetry=a
+              MO Center= -1.3D-12,  9.4D-12,  2.9D-03, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   184      0.836695  15 Ca d  2              3      0.821599   1 O  s         
+   187      0.821599  16 O  s                83      0.775004   8 O  s         
+   267      0.775004  23 O  s                50     -0.735972   5 C  s         
+   234     -0.735972  20 C  s               180      0.639416  15 Ca d -2      
+   144     -0.432177  13 C  s               328     -0.432177  28 C  s         
+ 
+ Vector  256  Occ=0.000000D+00  E= 1.465512D+00  Symmetry=b
+              MO Center=  7.9D-13, -9.5D-12,  3.3D-02, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130     -1.298148  12 C  s               314      1.298148  27 C  s         
+    83      1.208950   8 O  s               267     -1.208950  23 O  s         
+   144      0.596299  13 C  s               328     -0.596299  28 C  s         
+    64     -0.520023   6 C  s               248      0.520023  21 C  s         
+    82     -0.506776   8 O  s               266      0.506776  23 O  s         
+ 
+ Vector  257  Occ=0.000000D+00  E= 1.490145D+00  Symmetry=b
+              MO Center= -2.0D-13,  2.4D-13,  1.0D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -2.122727   6 C  s               248      2.122727  21 C  s         
+    17      2.018393   2 O  s               201     -2.018393  17 O  s         
+    50      1.664861   5 C  s               234     -1.664861  20 C  s         
+   183      1.045997  15 Ca d  1             16     -0.861425   2 O  s         
+   200      0.861425  17 O  s                97      0.752582   9 O  s         
+ 
+ Vector  258  Occ=0.000000D+00  E= 1.494949D+00  Symmetry=b
+              MO Center=  1.0D-12,  1.3D-12, -7.8D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.371973  13 C  s               328     -2.371973  28 C  s         
+   130     -2.153815  12 C  s               314      2.153815  27 C  s         
+    97     -1.808152   9 O  s               281      1.808152  24 O  s         
+    64     -1.343205   6 C  s               248      1.343205  21 C  s         
+    50      1.321742   5 C  s               234     -1.321742  20 C  s         
+ 
+ Vector  259  Occ=0.000000D+00  E= 1.498562D+00  Symmetry=a
+              MO Center= -7.2D-13, -1.9D-12,  4.4D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   184      1.422581  15 Ca d  2             17     -0.624655   2 O  s         
+   201     -0.624655  17 O  s                97     -0.603825   9 O  s         
+   281     -0.603825  24 O  s               182      0.560601  15 Ca d  0      
+    64      0.545792   6 C  s               248      0.545792  21 C  s         
+    22      0.513609   2 O  py              206     -0.513609  17 O  py        
+ 
+ Vector  260  Occ=0.000000D+00  E= 1.522185D+00  Symmetry=a
+              MO Center=  3.3D-13, -3.6D-13, -1.7D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.554891  13 C  s               328      1.554891  28 C  s         
+    97     -0.806566   9 O  s               281     -0.806566  24 O  s         
+    64      0.628916   6 C  s               248      0.628916  21 C  s         
+   182      0.610120  15 Ca d  0             17     -0.571573   2 O  s         
+   201     -0.571573  17 O  s                 9     -0.567047   1 O  pz        
+ 
+ Vector  261  Occ=0.000000D+00  E= 1.567373D+00  Symmetry=b
+              MO Center=  3.9D-13,  1.5D-12, -3.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -1.937642   6 C  s               248      1.937642  21 C  s         
+   144     -1.867611  13 C  s               328      1.867611  28 C  s         
+    50      1.805088   5 C  s               234     -1.805088  20 C  s         
+   130      1.312604  12 C  s               314     -1.312604  27 C  s         
+   173      1.036359  15 Ca py               17      0.985934   2 O  s         
+ 
+ Vector  262  Occ=0.000000D+00  E= 1.567837D+00  Symmetry=b
+              MO Center=  1.3D-13,  9.7D-13,  8.4D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.996998   6 C  s               248     -0.996998  21 C  s         
+   172     -0.969356  15 Ca px               97     -0.738244   9 O  s         
+   281      0.738244  24 O  s                50     -0.648737   5 C  s         
+   234      0.648737  20 C  s                 3      0.532616   1 O  s         
+   187     -0.532616  16 O  s               136     -0.499563  12 C  pz        
+ 
+ Vector  263  Occ=0.000000D+00  E= 1.574936D+00  Symmetry=a
+              MO Center= -6.2D-13,  1.3D-12, -4.0D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.896507   9 O  s               281      0.896507  24 O  s         
+    17      0.851373   2 O  s               201      0.851373  17 O  s         
+   144     -0.718731  13 C  s               328     -0.718731  28 C  s         
+   130      0.692419  12 C  s               314      0.692419  27 C  s         
+   164     -0.519839  15 Ca s                87      0.433235   8 O  px        
+ 
+ Vector  264  Occ=0.000000D+00  E= 1.579941D+00  Symmetry=a
+              MO Center= -1.8D-12,  1.5D-12,  7.3D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      1.062893   9 O  s               281      1.062893  24 O  s         
+    50      0.993078   5 C  s               234      0.993078  20 C  s         
+    64     -0.849654   6 C  s               248     -0.849654  21 C  s         
+   144     -0.806661  13 C  s               328     -0.806661  28 C  s         
+    83     -0.651362   8 O  s               267     -0.651362  23 O  s         
+ 
+ Vector  265  Occ=0.000000D+00  E= 1.584082D+00  Symmetry=b
+              MO Center=  3.5D-12,  2.0D-12,  2.4D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.566383  13 C  s               328     -1.566383  28 C  s         
+   130     -1.183044  12 C  s               314      1.183044  27 C  s         
+    97     -0.969513   9 O  s               281      0.969513  24 O  s         
+   116      0.694074  11 C  s               300     -0.694074  26 C  s         
+    36     -0.624092   4 C  s               220      0.624092  19 C  s         
+ 
+ Vector  266  Occ=0.000000D+00  E= 1.588118D+00  Symmetry=a
+              MO Center= -4.9D-12, -3.7D-12,  4.6D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.155839  13 C  s               328      1.155839  28 C  s         
+    97     -1.005848   9 O  s               281     -1.005848  24 O  s         
+   130     -0.854198  12 C  s               314     -0.854198  27 C  s         
+    17      0.609646   2 O  s               201      0.609646  17 O  s         
+   116      0.573390  11 C  s               300      0.573390  26 C  s         
+ 
+ Vector  267  Occ=0.000000D+00  E= 1.593029D+00  Symmetry=b
+              MO Center=  2.8D-12, -2.3D-12,  1.4D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.701623   2 O  s               201     -0.701623  17 O  s         
+    64     -0.684060   6 C  s               248      0.684060  21 C  s         
+    36     -0.517653   4 C  s               220      0.517653  19 C  s         
+    83     -0.510471   8 O  s               267      0.510471  23 O  s         
+    50      0.470362   5 C  s               234     -0.470362  20 C  s         
+ 
+ Vector  268  Occ=0.000000D+00  E= 1.598871D+00  Symmetry=a
+              MO Center=  9.2D-13,  1.3D-12,  1.1D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174     -0.952150  15 Ca pz               36      0.902537   4 C  s         
+   220      0.902537  19 C  s                97     -0.767453   9 O  s         
+   281     -0.767453  24 O  s               180      0.754268  15 Ca d -2      
+     8      0.681807   1 O  py              116     -0.684914  11 C  s         
+   192     -0.681807  16 O  py              300     -0.684914  26 C  s         
+ 
+ Vector  269  Occ=0.000000D+00  E= 1.603570D+00  Symmetry=b
+              MO Center= -1.8D-12,  4.1D-12, -1.5D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.226680   5 C  s               234     -1.226680  20 C  s         
+    64     -1.083039   6 C  s               248      1.083039  21 C  s         
+   130      0.750308  12 C  s               314     -0.750308  27 C  s         
+   144     -0.705408  13 C  s               328      0.705408  28 C  s         
+    69      0.480137   6 C  py              253      0.480137  21 C  py        
+ 
+ Vector  270  Occ=0.000000D+00  E= 1.603820D+00  Symmetry=a
+              MO Center=  9.0D-13, -4.0D-12, -1.9D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.895329   6 C  s               248      1.895329  21 C  s         
+   144      1.526991  13 C  s               328      1.526991  28 C  s         
+    50     -1.440140   5 C  s               234     -1.440140  20 C  s         
+   130     -1.280760  12 C  s               314     -1.280760  27 C  s         
+    17     -1.175533   2 O  s               201     -1.175533  17 O  s         
+ 
+ Vector  271  Occ=0.000000D+00  E= 1.612610D+00  Symmetry=a
+              MO Center=  5.0D-13, -2.1D-12, -1.0D-02, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -1.490387   6 C  s               248     -1.490387  21 C  s         
+    50      1.446302   5 C  s               234      1.446302  20 C  s         
+   130      0.709923  12 C  s               314      0.709923  27 C  s         
+    17      0.674069   2 O  s               201      0.674069  17 O  s         
+   144     -0.642208  13 C  s               328     -0.642208  28 C  s         
+ 
+ Vector  272  Occ=0.000000D+00  E= 1.632047D+00  Symmetry=b
+              MO Center= -7.4D-12,  4.7D-12,  6.8D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   172      1.024053  15 Ca px               17      0.738819   2 O  s         
+   201     -0.738819  17 O  s                 8     -0.728846   1 O  py        
+   192     -0.728846  16 O  py               68      0.720885   6 C  px        
+   252      0.720885  21 C  px               36     -0.709414   4 C  s         
+    64     -0.708671   6 C  s               220      0.709414  19 C  s         
+ 
+ Vector  273  Occ=0.000000D+00  E= 1.635878D+00  Symmetry=a
+              MO Center=  6.3D-12, -3.5D-12,  7.5D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.019170  11 C  s               300      1.019170  26 C  s         
+    36     -0.960022   4 C  s               220     -0.960022  19 C  s         
+    17      0.909318   2 O  s               201      0.909318  17 O  s         
+    68      0.657565   6 C  px              252     -0.657565  21 C  px        
+    54     -0.633273   5 C  px              238      0.633273  20 C  px        
+ 
+ Vector  274  Occ=0.000000D+00  E= 1.644159D+00  Symmetry=b
+              MO Center= -2.3D-14,  2.9D-12,  1.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.157400  11 C  s               300      1.157400  26 C  s         
+    36      1.128422   4 C  s               220     -1.128422  19 C  s         
+   172      0.619803  15 Ca px               83      0.596675   8 O  s         
+   267     -0.596675  23 O  s                55     -0.589706   5 C  py        
+   239     -0.589706  20 C  py              135      0.567364  12 C  py        
+ 
+ Vector  275  Occ=0.000000D+00  E= 1.646054D+00  Symmetry=b
+              MO Center= -2.5D-12,  3.0D-12, -1.5D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      0.993530   8 O  s               267     -0.993530  23 O  s         
+     3      0.890669   1 O  s               187     -0.890669  16 O  s         
+   173      0.771455  15 Ca py              144      0.444788  13 C  s         
+   328     -0.444788  28 C  s               136      0.421692  12 C  pz        
+   320     -0.421692  27 C  pz                2     -0.414347   1 O  s         
+ 
+ Vector  276  Occ=0.000000D+00  E= 1.647984D+00  Symmetry=a
+              MO Center=  2.7D-12, -3.2D-12,  7.1D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.042090   6 C  s               248      1.042090  21 C  s         
+    69     -0.912234   6 C  py              253      0.912234  21 C  py        
+   164     -0.828844  15 Ca s                50     -0.769693   5 C  s         
+   234     -0.769693  20 C  s                36      0.702974   4 C  s         
+   220      0.702974  19 C  s               116     -0.643724  11 C  s         
+ 
+ Vector  277  Occ=0.000000D+00  E= 1.653248D+00  Symmetry=b
+              MO Center=  5.9D-12,  5.4D-12, -1.8D-02, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.780143  12 C  s               314     -1.780143  27 C  s         
+   144     -1.703993  13 C  s               328      1.703993  28 C  s         
+    64     -1.446318   6 C  s               248      1.446318  21 C  s         
+    50      1.422140   5 C  s               234     -1.422140  20 C  s         
+     3     -0.958906   1 O  s               187      0.958906  16 O  s         
+ 
+ Vector  278  Occ=0.000000D+00  E= 1.655287D+00  Symmetry=a
+              MO Center= -5.0D-12, -6.9D-12, -1.5D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.229120  12 C  s               314      1.229120  27 C  s         
+   144     -1.205397  13 C  s               328     -1.205397  28 C  s         
+   149      1.086288  13 C  py              333     -1.086288  28 C  py        
+   134     -0.518650  12 C  px              318      0.518650  27 C  px        
+   148     -0.491236  13 C  px              332      0.491236  28 C  px        
+ 
+ Vector  279  Occ=0.000000D+00  E= 1.662925D+00  Symmetry=b
+              MO Center= -7.3D-13, -5.6D-13,  3.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.864957   6 C  s               248     -1.864957  21 C  s         
+    50     -1.653379   5 C  s               234      1.653379  20 C  s         
+   172     -1.412907  15 Ca px              130      0.829164  12 C  s         
+   314     -0.829164  27 C  s               144     -0.804331  13 C  s         
+   328      0.804331  28 C  s                69     -0.772763   6 C  py        
+ 
+ Vector  280  Occ=0.000000D+00  E= 1.665953D+00  Symmetry=a
+              MO Center=  2.4D-13, -1.4D-13,  5.4D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      1.248489  15 Ca s                97     -0.618484   9 O  s         
+   281     -0.618484  24 O  s               130     -0.595017  12 C  s         
+   314     -0.595017  27 C  s                56      0.560901   5 C  pz        
+   240      0.560901  20 C  pz               17     -0.514992   2 O  s         
+   201     -0.514992  17 O  s                 3     -0.410914   1 O  s         
+ 
+ Vector  281  Occ=0.000000D+00  E= 1.674325D+00  Symmetry=a
+              MO Center=  3.9D-13, -1.1D-12,  2.9D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      1.697623  15 Ca s               130     -0.585640  12 C  s         
+   314     -0.585640  27 C  s               116     -0.538361  11 C  s         
+   300     -0.538361  26 C  s                50     -0.522923   5 C  s         
+   234     -0.522923  20 C  s                88     -0.515398   8 O  py        
+   272      0.515398  23 O  py              120      0.438589  11 C  px        
+ 
+ Vector  282  Occ=0.000000D+00  E= 1.682733D+00  Symmetry=b
+              MO Center=  1.5D-13, -1.9D-13, -2.1D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.417690  12 C  s               314     -1.417690  27 C  s         
+   173     -1.323155  15 Ca py              144     -0.997418  13 C  s         
+   328      0.997418  28 C  s               135      0.748802  12 C  py        
+   319      0.748802  27 C  py              148     -0.631691  13 C  px        
+   332     -0.631691  28 C  px                3     -0.620349   1 O  s         
+ 
+ Vector  283  Occ=0.000000D+00  E= 1.706175D+00  Symmetry=a
+              MO Center= -6.9D-12,  1.8D-11,  8.0D-03, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.173166   5 C  s               234      1.173166  20 C  s         
+    64     -0.786073   6 C  s               248     -0.786073  21 C  s         
+   130     -0.707185  12 C  s               314     -0.707185  27 C  s         
+    69      0.520406   6 C  py              253     -0.520406  21 C  py        
+    54     -0.507429   5 C  px              238      0.507429  20 C  px        
+ 
+ Vector  284  Occ=0.000000D+00  E= 1.708131D+00  Symmetry=b
+              MO Center=  5.9D-12, -1.7D-11,  7.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.412839   5 C  s               234     -1.412839  20 C  s         
+    64     -1.263288   6 C  s               248      1.263288  21 C  s         
+    69      0.822824   6 C  py              253      0.822824  21 C  py        
+    97     -0.808017   9 O  s               281      0.808017  24 O  s         
+   172     -0.788389  15 Ca px              130     -0.763440  12 C  s         
+ 
+ Vector  285  Occ=0.000000D+00  E= 1.722789D+00  Symmetry=b
+              MO Center= -9.9D-12,  1.5D-11,  6.6D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.724836   5 C  s               234     -1.724836  20 C  s         
+    64     -1.472321   6 C  s               248      1.472321  21 C  s         
+    17      1.067991   2 O  s               201     -1.067991  17 O  s         
+    41     -1.060100   4 C  py              225     -1.060100  19 C  py        
+   130     -1.000725  12 C  s               314      1.000725  27 C  s         
+ 
+ Vector  286  Occ=0.000000D+00  E= 1.724961D+00  Symmetry=a
+              MO Center=  1.1D-11, -1.5D-11,  6.0D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      2.290816   6 C  s               248      2.290816  21 C  s         
+    50     -1.946643   5 C  s               234     -1.946643  20 C  s         
+   130      1.813751  12 C  s               314      1.813751  27 C  s         
+    17     -1.439049   2 O  s               201     -1.439049  17 O  s         
+    41      1.102164   4 C  py              225     -1.102164  19 C  py        
+ 
+ Vector  287  Occ=0.000000D+00  E= 1.731305D+00  Symmetry=b
+              MO Center= -1.5D-13,  2.4D-12,  2.9D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -1.343723   6 C  s               248      1.343723  21 C  s         
+    17      1.233684   2 O  s               201     -1.233684  17 O  s         
+    68      1.055763   6 C  px              252      1.055763  21 C  px        
+   144      0.914422  13 C  s               328     -0.914422  28 C  s         
+    97     -0.871012   9 O  s               281      0.871012  24 O  s         
+ 
+ Vector  288  Occ=0.000000D+00  E= 1.740240D+00  Symmetry=a
+              MO Center=  3.4D-12,  8.8D-14, -3.5D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.947998  13 C  s               328     -1.947998  28 C  s         
+    64      1.782710   6 C  s               248      1.782710  21 C  s         
+    97      1.490454   9 O  s               281      1.490454  24 O  s         
+    17     -1.213544   2 O  s               201     -1.213544  17 O  s         
+    50     -0.917885   5 C  s               234     -0.917885  20 C  s         
+ 
+ Vector  289  Occ=0.000000D+00  E= 1.742367D+00  Symmetry=b
+              MO Center= -2.2D-13,  2.6D-12, -5.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.693788   6 C  s               248     -1.693788  21 C  s         
+   144      1.501646  13 C  s               328     -1.501646  28 C  s         
+    97     -1.141668   9 O  s               281      1.141668  24 O  s         
+   148      0.805555  13 C  px              332      0.805555  28 C  px        
+    17     -0.718569   2 O  s               201      0.718569  17 O  s         
+ 
+ Vector  290  Occ=0.000000D+00  E= 1.745548D+00  Symmetry=b
+              MO Center= -8.8D-12,  1.1D-11, -5.9D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.647796  13 C  s               328     -2.647796  28 C  s         
+   130     -1.625269  12 C  s               314      1.625269  27 C  s         
+   148      1.008146  13 C  px              332      1.008146  28 C  px        
+    97     -0.952231   9 O  s               281      0.952231  24 O  s         
+    64      0.937033   6 C  s               248     -0.937033  21 C  s         
+ 
+ Vector  291  Occ=0.000000D+00  E= 1.747565D+00  Symmetry=a
+              MO Center=  6.5D-12, -1.4D-11,  7.7D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.387998   5 C  s               234      1.387998  20 C  s         
+   130     -0.765935  12 C  s               314     -0.765935  27 C  s         
+    17     -0.751716   2 O  s                69      0.751193   6 C  py        
+   201     -0.751716  17 O  s               253     -0.751193  21 C  py        
+    68     -0.737911   6 C  px              252      0.737911  21 C  px        
+ 
+ Vector  292  Occ=0.000000D+00  E= 1.753200D+00  Symmetry=a
+              MO Center= -1.7D-13, -1.6D-12, -5.1D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      1.404377   9 O  s               281      1.404377  24 O  s         
+   144     -1.381700  13 C  s               328     -1.381700  28 C  s         
+    17      0.862130   2 O  s               148     -0.865062  13 C  px        
+   201      0.862130  17 O  s               332      0.865062  28 C  px        
+    64     -0.805451   6 C  s                83      0.803296   8 O  s         
+ 
+ Vector  293  Occ=0.000000D+00  E= 1.760682D+00  Symmetry=b
+              MO Center= -6.5D-13,  1.3D-12, -4.3D-02, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.791849   6 C  s               248     -1.791849  21 C  s         
+   144     -0.993383  13 C  s               328      0.993383  28 C  s         
+    83      0.735537   8 O  s               267     -0.735537  23 O  s         
+    55     -0.715316   5 C  py              134     -0.717684  12 C  px        
+   239     -0.715316  20 C  py              318     -0.717684  27 C  px        
+ 
+ Vector  294  Occ=0.000000D+00  E= 1.775288D+00  Symmetry=a
+              MO Center= -4.6D-12,  7.8D-14,  1.2D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      2.041970   6 C  s               248      2.041970  21 C  s         
+    50     -1.772322   5 C  s               234     -1.772322  20 C  s         
+    55     -0.969266   5 C  py              239      0.969266  20 C  py        
+    69     -0.962446   6 C  py              253      0.962446  21 C  py        
+    83      0.796643   8 O  s               267      0.796643  23 O  s         
+ 
+ Vector  295  Occ=0.000000D+00  E= 1.778440D+00  Symmetry=b
+              MO Center=  1.5D-11,  1.5D-11, -1.4D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      1.173869  15 Ca d  1            173      0.871504  15 Ca py        
+   149      0.814122  13 C  py              333      0.814122  28 C  py        
+     3      0.731447   1 O  s               187     -0.731447  16 O  s         
+    68     -0.688125   6 C  px              130      0.688714  12 C  s         
+   252     -0.688125  21 C  px              314     -0.688714  27 C  s         
+ 
+ Vector  296  Occ=0.000000D+00  E= 1.779544D+00  Symmetry=a
+              MO Center= -1.0D-11, -1.7D-11, -1.4D+00, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.532688  13 C  s               328      2.532688  28 C  s         
+   130     -2.040438  12 C  s               314     -2.040438  27 C  s         
+   148      0.949040  13 C  px              332     -0.949040  28 C  px        
+    97     -0.928051   9 O  s               281     -0.928051  24 O  s         
+   135     -0.843556  12 C  py              319      0.843556  27 C  py        
+ 
+ Vector  297  Occ=0.000000D+00  E= 1.794035D+00  Symmetry=b
+              MO Center=  9.5D-13,  9.8D-12, -1.5D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.117725  13 C  s               328     -1.117725  28 C  s         
+    50      0.891311   5 C  s               234     -0.891311  20 C  s         
+   130     -0.789506  12 C  s               314      0.789506  27 C  s         
+    97     -0.774398   9 O  s               281      0.774398  24 O  s         
+    64     -0.735213   6 C  s               248      0.735213  21 C  s         
+ 
+ Vector  298  Occ=0.000000D+00  E= 1.800743D+00  Symmetry=a
+              MO Center=  2.0D-12, -6.2D-12, -7.9D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.398004  13 C  s               328      1.398004  28 C  s         
+   130     -0.925391  12 C  s               314     -0.925391  27 C  s         
+    97     -0.694700   9 O  s               281     -0.694700  24 O  s         
+   148      0.533719  13 C  px              332     -0.533719  28 C  px        
+    50      0.493559   5 C  s               234      0.493559  20 C  s         
+ 
+ Vector  299  Occ=0.000000D+00  E= 1.804273D+00  Symmetry=b
+              MO Center= -1.9D-11,  6.5D-12,  7.4D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.822588   9 O  s               281     -0.822588  24 O  s         
+    17      0.757981   2 O  s               201     -0.757981  17 O  s         
+   149     -0.623842  13 C  py              333     -0.623842  28 C  py        
+    64     -0.585736   6 C  s               248      0.585736  21 C  s         
+    68      0.567382   6 C  px              252      0.567382  21 C  px        
+ 
+ Vector  300  Occ=0.000000D+00  E= 1.805185D+00  Symmetry=a
+              MO Center=  1.1D-11, -2.2D-12,  1.1D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.639853   6 C  s               248      1.639853  21 C  s         
+     3      1.411761   1 O  s               187      1.411761  16 O  s         
+    41     -1.054004   4 C  py              225      1.054004  19 C  py        
+    50     -0.944352   5 C  s               234     -0.944352  20 C  s         
+    83     -0.859399   8 O  s               267     -0.859399  23 O  s         
+ 
+ Vector  301  Occ=0.000000D+00  E= 1.815844D+00  Symmetry=b
+              MO Center=  3.0D-12,  1.4D-11,  7.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.226096   6 C  s               248     -1.226096  21 C  s         
+    41     -0.939247   4 C  py              225     -0.939247  19 C  py        
+     3      0.928406   1 O  s               187     -0.928406  16 O  s         
+   116     -0.662550  11 C  s               300      0.662550  26 C  s         
+     8     -0.466584   1 O  py              192     -0.466584  16 O  py        
+ 
+ Vector  302  Occ=0.000000D+00  E= 1.817643D+00  Symmetry=a
+              MO Center=  1.6D-12, -2.1D-11,  1.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   164      0.990330  15 Ca s               149     -0.723101  13 C  py        
+   333      0.723101  28 C  py               55     -0.671866   5 C  py        
+   239      0.671866  20 C  py              134      0.662258  12 C  px        
+   318     -0.662258  27 C  px                3     -0.623289   1 O  s         
+   187     -0.623289  16 O  s                54     -0.542697   5 C  px        
+ 
+ Vector  303  Occ=0.000000D+00  E= 1.832023D+00  Symmetry=b
+              MO Center=  3.2D-14,  3.4D-14, -6.2D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      1.603938   8 O  s               267     -1.603938  23 O  s         
+    41      1.317949   4 C  py              225      1.317949  19 C  py        
+   120      1.274650  11 C  px              304      1.274650  26 C  px        
+    36     -1.132801   4 C  s               220      1.132801  19 C  s         
+   144      1.125582  13 C  s               328     -1.125582  28 C  s         
+ 
+ Vector  304  Occ=0.000000D+00  E= 1.832775D+00  Symmetry=a
+              MO Center=  1.7D-13, -1.8D-12, -3.2D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83     -1.071720   8 O  s               267     -1.071720  23 O  s         
+    36      1.054007   4 C  s               220      1.054007  19 C  s         
+   144     -0.951402  13 C  s               328     -0.951402  28 C  s         
+   120     -0.863102  11 C  px              304      0.863102  26 C  px        
+   121      0.726684  11 C  py              164      0.727606  15 Ca s         
+ 
+ Vector  305  Occ=0.000000D+00  E= 1.852400D+00  Symmetry=b
+              MO Center=  8.9D-12,  6.3D-11, -6.0D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.798368   4 C  s               220     -0.798368  19 C  s         
+   116     -0.605854  11 C  s               300      0.605854  26 C  s         
+   120     -0.532445  11 C  px              304     -0.532445  26 C  px        
+   172      0.526375  15 Ca px               50     -0.515056   5 C  s         
+   183     -0.515345  15 Ca d  1            234      0.515056  20 C  s         
+ 
+ Vector  306  Occ=0.000000D+00  E= 1.853081D+00  Symmetry=a
+              MO Center= -9.4D-12, -5.9D-11,  1.4D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.240748   4 C  py              225     -1.240748  19 C  py        
+   116      1.124988  11 C  s               300      1.124988  26 C  s         
+   120      1.064342  11 C  px              304     -1.064342  26 C  px        
+    36     -0.960577   4 C  s               220     -0.960577  19 C  s         
+   122      0.884372  11 C  pz              306      0.884372  26 C  pz        
+ 
+ Vector  307  Occ=0.000000D+00  E= 1.867433D+00  Symmetry=b
+              MO Center= -4.3D-12,  3.7D-12,  9.9D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -0.887268   6 C  s               248      0.887268  21 C  s         
+   172      0.862987  15 Ca px                3      0.825202   1 O  s         
+   187     -0.825202  16 O  s                41     -0.782574   4 C  py        
+   225     -0.782574  19 C  py              144      0.640359  13 C  s         
+   328     -0.640359  28 C  s               173      0.516036  15 Ca py        
+ 
+ Vector  308  Occ=0.000000D+00  E= 1.876447D+00  Symmetry=a
+              MO Center=  5.2D-12, -8.2D-12,  4.4D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.976558   6 C  s               248      0.976558  21 C  s         
+   164     -0.783023  15 Ca s                83      0.481242   8 O  s         
+   267      0.481242  23 O  s               184     -0.423335  15 Ca d  2      
+    17     -0.414198   2 O  s               201     -0.414198  17 O  s         
+    68     -0.409345   6 C  px              252      0.409345  21 C  px        
+ 
+ Vector  309  Occ=0.000000D+00  E= 1.917013D+00  Symmetry=b
+              MO Center= -1.3D-12,  4.8D-12, -7.7D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130     -0.991503  12 C  s               314      0.991503  27 C  s         
+    83      0.916238   8 O  s               267     -0.916238  23 O  s         
+    50     -0.802712   5 C  s               234      0.802712  20 C  s         
+    64      0.797830   6 C  s               248     -0.797830  21 C  s         
+   144      0.712148  13 C  s               328     -0.712148  28 C  s         
+ 
+ Vector  310  Occ=0.000000D+00  E= 1.926215D+00  Symmetry=a
+              MO Center=  1.1D-12, -3.5D-12,  5.7D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.922592  12 C  s               314      0.922592  27 C  s         
+   164     -0.898795  15 Ca s                17      0.880112   2 O  s         
+    55     -0.881875   5 C  py              201      0.880112  17 O  s         
+   239      0.881875  20 C  py               36      0.685790   4 C  s         
+   220      0.685790  19 C  s                68      0.681430   6 C  px        
+ 
+ Vector  311  Occ=0.000000D+00  E= 1.935207D+00  Symmetry=b
+              MO Center= -1.0D-11,  2.5D-11,  5.9D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.973626  11 C  s               300     -0.973626  26 C  s         
+    55      0.863868   5 C  py              239      0.863868  20 C  py        
+    40      0.468934   4 C  px              224      0.468934  19 C  px        
+   130      0.444222  12 C  s               314     -0.444222  27 C  s         
+    68     -0.390839   6 C  px              252     -0.390839  21 C  px        
+ 
+ Vector  312  Occ=0.000000D+00  E= 1.939593D+00  Symmetry=a
+              MO Center=  1.1D-11, -2.6D-11,  2.0D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.236253  13 C  s               328      1.236253  28 C  s         
+   130     -0.958166  12 C  s               314     -0.958166  27 C  s         
+    64      0.906811   6 C  s               248      0.906811  21 C  s         
+   116     -0.777102  11 C  s               300     -0.777102  26 C  s         
+    50     -0.614561   5 C  s               234     -0.614561  20 C  s         
+ 
+ Vector  313  Occ=0.000000D+00  E= 1.967089D+00  Symmetry=a
+              MO Center=  5.9D-13,  2.7D-12, -8.0D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.991026  11 C  s               300     -1.991026  26 C  s         
+    36      1.835251   4 C  s               220      1.835251  19 C  s         
+   120     -1.189050  11 C  px              304      1.189050  26 C  px        
+    40     -1.183047   4 C  px              224      1.183047  19 C  px        
+   122     -1.065626  11 C  pz              306     -1.065626  26 C  pz        
+ 
+ Vector  314  Occ=0.000000D+00  E= 1.981139D+00  Symmetry=b
+              MO Center= -3.9D-13, -3.9D-12, -3.7D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      2.391941   4 C  s               220     -2.391941  19 C  s         
+   116     -2.019675  11 C  s               300      2.019675  26 C  s         
+    40     -1.407829   4 C  px              224     -1.407829  19 C  px        
+   120     -1.356235  11 C  px              304     -1.356235  26 C  px        
+   122     -1.180428  11 C  pz              306      1.180428  26 C  pz        
+ 
+ Vector  315  Occ=0.000000D+00  E= 1.986380D+00  Symmetry=b
+              MO Center= -7.8D-12,  4.2D-12,  1.0D+00, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.717048   4 C  s               220     -0.717048  19 C  s         
+   116     -0.680565  11 C  s               300      0.680565  26 C  s         
+   121     -0.483390  11 C  py              305     -0.483390  26 C  py        
+    50     -0.424619   5 C  s               234      0.424619  20 C  s         
+   358     -0.411595  32 H  py              388     -0.411595  38 H  py        
+ 
+ Vector  316  Occ=0.000000D+00  E= 1.993825D+00  Symmetry=a
+              MO Center=  6.5D-12, -4.6D-12,  1.5D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.719836   6 C  s               248      0.719836  21 C  s         
+   144     -0.688269  13 C  s               328     -0.688269  28 C  s         
+   358      0.447913  32 H  py              388     -0.447913  38 H  py        
+   130      0.394968  12 C  s               314      0.394968  27 C  s         
+    36     -0.390110   4 C  s               220     -0.390110  19 C  s         
+ 
+ Vector  317  Occ=0.000000D+00  E= 2.003249D+00  Symmetry=a
+              MO Center=  1.5D-11,  7.8D-11, -1.2D+00, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      2.001921   4 C  s               220      2.001921  19 C  s         
+   116     -1.927863  11 C  s               300     -1.927863  26 C  s         
+   120     -1.237789  11 C  px              304      1.237789  26 C  px        
+    40     -1.108090   4 C  px              224      1.108090  19 C  px        
+    42     -0.984194   4 C  pz              226     -0.984194  19 C  pz        
+ 
+ Vector  318  Occ=0.000000D+00  E= 2.004441D+00  Symmetry=b
+              MO Center= -1.4D-11, -7.7D-11, -8.4D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.609112  11 C  s               300      1.609112  26 C  s         
+    36      1.541565   4 C  s               220     -1.541565  19 C  s         
+   120     -1.047029  11 C  px              304     -1.047029  26 C  px        
+    40     -0.905224   4 C  px              224     -0.905224  19 C  px        
+    42     -0.806145   4 C  pz              226      0.806145  19 C  pz        
+ 
+ Vector  319  Occ=0.000000D+00  E= 2.082676D+00  Symmetry=a
+              MO Center= -6.0D-12,  1.6D-12,  1.7D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.117116   5 C  s               234      1.117116  20 C  s         
+    64     -0.954986   6 C  s               248     -0.954986  21 C  s         
+     3     -0.569839   1 O  s               187     -0.569839  16 O  s         
+    55      0.526848   5 C  py              239     -0.526848  20 C  py        
+    41      0.518002   4 C  py              225     -0.518002  19 C  py        
+ 
+ Vector  320  Occ=0.000000D+00  E= 2.085872D+00  Symmetry=b
+              MO Center=  6.5D-12,  8.7D-12, -1.8D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.047682  12 C  s               314     -1.047682  27 C  s         
+   144     -0.891796  13 C  s               328      0.891796  28 C  s         
+    64     -0.557578   6 C  s               248      0.557578  21 C  s         
+   374      0.446310  35 H  pz              404     -0.446310  41 H  pz        
+    50      0.419290   5 C  s               234     -0.419290  20 C  s         
+ 
+ Vector  321  Occ=0.000000D+00  E= 2.090010D+00  Symmetry=b
+              MO Center=  1.9D-11,  2.7D-12,  1.7D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.060415   5 C  s               234     -1.060415  20 C  s         
+    64     -0.891604   6 C  s               248      0.891604  21 C  s         
+    41      0.548502   4 C  py              172     -0.548571  15 Ca px        
+   225      0.548502  19 C  py               55      0.503763   5 C  py        
+   239      0.503763  20 C  py              359     -0.461475  32 H  pz        
+ 
+ Vector  322  Occ=0.000000D+00  E= 2.090205D+00  Symmetry=a
+              MO Center= -1.9D-11, -1.3D-11, -1.7D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      1.170486  12 C  s               314      1.170486  27 C  s         
+   144     -1.069557  13 C  s               328     -1.069557  28 C  s         
+    50      0.442323   5 C  s               234      0.442323  20 C  s         
+    83     -0.439986   8 O  s               267     -0.439986  23 O  s         
+   374      0.441345  35 H  pz              404      0.441345  41 H  pz        
+ 
+ Vector  323  Occ=0.000000D+00  E= 2.108254D+00  Symmetry=a
+              MO Center= -1.4D-11,  9.4D-13,  1.9D+00, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.321452   6 C  s               248      1.321452  21 C  s         
+    50     -1.167732   5 C  s               234     -1.167732  20 C  s         
+    55     -0.861748   5 C  py              239      0.861748  20 C  py        
+    69     -0.710663   6 C  py              253      0.710663  21 C  py        
+    68      0.650459   6 C  px              252     -0.650459  21 C  px        
+ 
+ Vector  324  Occ=0.000000D+00  E= 2.113182D+00  Symmetry=b
+              MO Center=  1.4D-11, -3.9D-13,  1.7D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.358982   6 C  s               248     -1.358982  21 C  s         
+    50     -1.201536   5 C  s               234      1.201536  20 C  s         
+    55     -0.911531   5 C  py              239     -0.911531  20 C  py        
+   144     -0.764108  13 C  s               328      0.764108  28 C  s         
+    69     -0.742506   6 C  py              253     -0.742506  21 C  py        
+ 
+ Vector  325  Occ=0.000000D+00  E= 2.124268D+00  Symmetry=a
+              MO Center=  8.2D-11,  8.9D-11, -1.9D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.192361  13 C  s               328      1.192361  28 C  s         
+   149     -1.150650  13 C  py              333      1.150650  28 C  py        
+   130     -1.055486  12 C  s               314     -1.055486  27 C  s         
+   134      0.948794  12 C  px              318     -0.948794  27 C  px        
+   136      0.875579  12 C  pz              320      0.875579  27 C  pz        
+ 
+ Vector  326  Occ=0.000000D+00  E= 2.124904D+00  Symmetry=b
+              MO Center= -8.2D-11, -9.0D-11, -1.7D+00, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   149      1.118595  13 C  py              333      1.118595  28 C  py        
+   130      1.103356  12 C  s               314     -1.103356  27 C  s         
+   144     -1.043956  13 C  s               328      1.043956  28 C  s         
+   134     -0.878342  12 C  px              318     -0.878342  27 C  px        
+   136     -0.807203  12 C  pz              320      0.807203  27 C  pz        
+ 
+ Vector  327  Occ=0.000000D+00  E= 2.172167D+00  Symmetry=b
+              MO Center= -6.6D-11,  3.1D-10,  8.6D-02, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.466497   4 C  d  0            229     -0.466497  19 C  d  0      
+   144      0.411003  13 C  s               328     -0.411003  28 C  s         
+   125      0.364136  11 C  d  0            309     -0.364136  26 C  d  0      
+   136      0.341439  12 C  pz              320     -0.341439  27 C  pz        
+   127     -0.253790  11 C  d  2            311      0.253790  26 C  d  2      
+ 
+ Vector  328  Occ=0.000000D+00  E= 2.172860D+00  Symmetry=a
+              MO Center=  6.6D-11, -3.1D-10,  5.2D-02, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.671631  13 C  s               328      0.671631  28 C  s         
+    45      0.473301   4 C  d  0            229      0.473301  19 C  d  0      
+   125      0.364858  11 C  d  0            309      0.364858  26 C  d  0      
+    64      0.325655   6 C  s               136      0.325524  12 C  pz        
+   248      0.325655  21 C  s               320      0.325524  27 C  pz        
+ 
+ Vector  329  Occ=0.000000D+00  E= 2.194179D+00  Symmetry=a
+              MO Center= -1.1D-10,  3.0D-10,  3.8D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.566765   4 C  s               220      1.566765  19 C  s         
+   116     -1.529822  11 C  s               300     -1.529822  26 C  s         
+    64      0.962726   6 C  s               248      0.962726  21 C  s         
+   144     -0.921570  13 C  s               328     -0.921570  28 C  s         
+   120     -0.765722  11 C  px              304      0.765722  26 C  px        
+ 
+ Vector  330  Occ=0.000000D+00  E= 2.194643D+00  Symmetry=b
+              MO Center=  1.1D-10, -3.0D-10,  3.8D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.630504  11 C  s               300      1.630504  26 C  s         
+    36      1.596505   4 C  s               220     -1.596505  19 C  s         
+   120     -0.770367  11 C  px              304     -0.770367  26 C  px        
+    64      0.701046   6 C  s               248     -0.701046  21 C  s         
+    41     -0.674365   4 C  py              225     -0.674365  19 C  py        
+ 
+ Vector  331  Occ=0.000000D+00  E= 2.221959D+00  Symmetry=a
+              MO Center=  8.8D-12,  1.9D-11, -1.2D+00, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.366209  13 C  s               328      1.366209  28 C  s         
+   116     -0.898260  11 C  s               300     -0.898260  26 C  s         
+   130     -0.822032  12 C  s               314     -0.822032  27 C  s         
+    36      0.664113   4 C  s               220      0.664113  19 C  s         
+    97     -0.579594   9 O  s               281     -0.579594  24 O  s         
+ 
+ Vector  332  Occ=0.000000D+00  E= 2.227313D+00  Symmetry=a
+              MO Center= -8.4D-11,  6.5D-11,  1.4D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.344164   6 C  s               248      1.344164  21 C  s         
+    36     -0.816275   4 C  s               220     -0.816275  19 C  s         
+    50     -0.785456   5 C  s               234     -0.785456  20 C  s         
+    17     -0.601951   2 O  s               201     -0.601951  17 O  s         
+   116      0.523667  11 C  s               300      0.523667  26 C  s         
+ 
+ Vector  333  Occ=0.000000D+00  E= 2.227600D+00  Symmetry=b
+              MO Center=  6.8D-11, -7.9D-11, -7.4D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.304164  13 C  s               328     -1.304164  28 C  s         
+   130     -0.774185  12 C  s               314      0.774185  27 C  s         
+    64      0.678887   6 C  s               248     -0.678887  21 C  s         
+    97     -0.593492   9 O  s               281      0.593492  24 O  s         
+   148      0.467250  13 C  px              332      0.467250  28 C  px        
+ 
+ Vector  334  Occ=0.000000D+00  E= 2.237380D+00  Symmetry=b
+              MO Center=  7.1D-12, -6.6D-12,  8.9D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.096357   4 C  s               220     -1.096357  19 C  s         
+   116     -0.898382  11 C  s               300      0.898382  26 C  s         
+    64     -0.737302   6 C  s               248      0.737302  21 C  s         
+    17      0.410568   2 O  s               201     -0.410568  17 O  s         
+   144      0.395075  13 C  s               328     -0.395075  28 C  s         
+ 
+ Vector  335  Occ=0.000000D+00  E= 2.266073D+00  Symmetry=b
+              MO Center= -3.0D-12,  9.5D-12,  4.6D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.558031   6 C  s               248     -0.558031  21 C  s         
+    36     -0.458865   4 C  s               220      0.458865  19 C  s         
+   144      0.432057  13 C  s               328     -0.432057  28 C  s         
+    55     -0.426730   5 C  py              239     -0.426730  20 C  py        
+   159      0.384523  14 H  py              343      0.384523  29 H  py        
+ 
+ Vector  336  Occ=0.000000D+00  E= 2.276793D+00  Symmetry=a
+              MO Center=  3.6D-12, -7.8D-12, -3.9D-02, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.761441  13 C  s               328      0.761441  28 C  s         
+   135     -0.522313  12 C  py              319      0.522313  27 C  py        
+    36     -0.454696   4 C  s               220     -0.454696  19 C  s         
+   159      0.392865  14 H  py              343     -0.392865  29 H  py        
+   130     -0.389362  12 C  s               314     -0.389362  27 C  s         
+ 
+ Vector  337  Occ=0.000000D+00  E= 2.286693D+00  Symmetry=a
+              MO Center= -4.4D-11,  1.5D-11,  1.1D+00, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.058663   5 C  s               234      2.058663  20 C  s         
+    64     -1.837309   6 C  s               248     -1.837309  21 C  s         
+     3     -1.064674   1 O  s               187     -1.064674  16 O  s         
+    55      0.871742   5 C  py              239     -0.871742  20 C  py        
+    54     -0.683988   5 C  px              238      0.683988  20 C  px        
+ 
+ Vector  338  Occ=0.000000D+00  E= 2.287281D+00  Symmetry=b
+              MO Center=  4.1D-11, -1.1D-11, -1.8D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.505113   5 C  s               234     -1.505113  20 C  s         
+    64     -1.472715   6 C  s               248      1.472715  21 C  s         
+   130     -1.425798  12 C  s               314      1.425798  27 C  s         
+   144      1.273558  13 C  s               328     -1.273558  28 C  s         
+   135     -0.969789  12 C  py              319     -0.969789  27 C  py        
+ 
+ Vector  339  Occ=0.000000D+00  E= 2.303505D+00  Symmetry=b
+              MO Center=  4.5D-12,  2.0D-13, -1.8D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.507430   5 C  s               130      1.504589  12 C  s         
+   234     -1.507430  20 C  s               314     -1.504589  27 C  s         
+   144     -1.466331  13 C  s               328      1.466331  28 C  s         
+    64     -1.399769   6 C  s               248      1.399769  21 C  s         
+   135      0.830574  12 C  py              319      0.830574  27 C  py        
+ 
+ Vector  340  Occ=0.000000D+00  E= 2.309206D+00  Symmetry=a
+              MO Center= -2.2D-12, -5.8D-12, -7.0D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      2.299950  12 C  s               314      2.299950  27 C  s         
+   144     -2.250081  13 C  s               328     -2.250081  28 C  s         
+   135      1.345303  12 C  py              319     -1.345303  27 C  py        
+    83     -1.011313   8 O  s               267     -1.011313  23 O  s         
+    50     -0.793037   5 C  s               234     -0.793037  20 C  s         
+ 
+ Vector  341  Occ=0.000000D+00  E= 2.349967D+00  Symmetry=b
+              MO Center= -9.6D-12,  1.1D-11,  4.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.816175   4 C  s               220     -0.816175  19 C  s         
+   116     -0.782980  11 C  s               300      0.782980  26 C  s         
+    50      0.706084   5 C  s               234     -0.706084  20 C  s         
+   120     -0.607286  11 C  px              304     -0.607286  26 C  px        
+    40     -0.593682   4 C  px              224     -0.593682  19 C  px        
+ 
+ Vector  342  Occ=0.000000D+00  E= 2.353564D+00  Symmetry=a
+              MO Center=  9.6D-12, -1.1D-11,  4.7D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.739410   4 C  s               220      0.739410  19 C  s         
+    50      0.681917   5 C  s               234      0.681917  20 C  s         
+   116     -0.610543  11 C  s               300     -0.610543  26 C  s         
+   120     -0.592215  11 C  px              304      0.592215  26 C  px        
+    40     -0.563199   4 C  px              224      0.563199  19 C  px        
+ 
+ Vector  343  Occ=0.000000D+00  E= 2.384409D+00  Symmetry=a
+              MO Center=  5.9D-12,  2.0D-11, -6.1D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.952331  12 C  s               148     -0.954761  13 C  px        
+   314      0.952331  27 C  s               332      0.954761  28 C  px        
+   144     -0.828139  13 C  s               328     -0.828139  28 C  s         
+   150     -0.562686  13 C  pz              334     -0.562686  28 C  pz        
+    97      0.462666   9 O  s               281      0.462666  24 O  s         
+ 
+ Vector  344  Occ=0.000000D+00  E= 2.386915D+00  Symmetry=b
+              MO Center= -5.9D-12, -2.0D-11, -4.3D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -0.952173   6 C  s               248      0.952173  21 C  s         
+    50      0.913857   5 C  s               234     -0.913857  20 C  s         
+   148     -0.907841  13 C  px              332     -0.907841  28 C  px        
+   130      0.803288  12 C  s               314     -0.803288  27 C  s         
+   144     -0.692161  13 C  s               328      0.692161  28 C  s         
+ 
+ Vector  345  Occ=0.000000D+00  E= 2.457253D+00  Symmetry=b
+              MO Center= -1.1D-11,  4.1D-11,  8.3D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.709301   4 C  s               220     -1.709301  19 C  s         
+   116     -1.677338  11 C  s               300      1.677338  26 C  s         
+   144     -1.129014  13 C  s               328      1.129014  28 C  s         
+    40     -0.933931   4 C  px              224     -0.933931  19 C  px        
+    64      0.860825   6 C  s               248     -0.860825  21 C  s         
+ 
+ Vector  346  Occ=0.000000D+00  E= 2.461300D+00  Symmetry=a
+              MO Center=  1.1D-11, -4.1D-11,  7.9D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.787863  11 C  s               300     -1.787863  26 C  s         
+    36      1.707414   4 C  s               220      1.707414  19 C  s         
+    64      1.160716   6 C  s               248      1.160716  21 C  s         
+   144     -0.936321  13 C  s               328     -0.936321  28 C  s         
+    40     -0.910282   4 C  px              224      0.910282  19 C  px        
+ 
+ Vector  347  Occ=0.000000D+00  E= 2.504036D+00  Symmetry=b
+              MO Center=  9.0D-12,  9.8D-12, -1.4D+00, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.132323  13 C  s               328     -1.132323  28 C  s         
+   130     -0.811540  12 C  s               314      0.811540  27 C  s         
+    97     -0.609404   9 O  s               281      0.609404  24 O  s         
+    64      0.552064   6 C  s               248     -0.552064  21 C  s         
+    96      0.464032   9 O  s               280     -0.464032  24 O  s         
+ 
+ Vector  348  Occ=0.000000D+00  E= 2.511091D+00  Symmetry=a
+              MO Center= -9.1D-12, -7.9D-12, -1.4D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.646552  13 C  s               328      0.646552  28 C  s         
+   130     -0.541724  12 C  s               314     -0.541724  27 C  s         
+    97     -0.455666   9 O  s               281     -0.455666  24 O  s         
+    96      0.430914   9 O  s               280      0.430914  24 O  s         
+   151     -0.333786  13 C  d -2            335     -0.333786  28 C  d -2      
+ 
+ Vector  349  Occ=0.000000D+00  E= 2.518067D+00  Symmetry=b
+              MO Center= -1.2D-11, -9.3D-13,  1.3D+00, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.298601   6 C  s               248     -1.298601  21 C  s         
+    50     -1.043014   5 C  s               234      1.043014  20 C  s         
+    17     -0.686363   2 O  s               201      0.686363  17 O  s         
+    16      0.478306   2 O  s               200     -0.478306  17 O  s         
+    71      0.370661   6 C  d -2            255     -0.370661  21 C  d -2      
+ 
+ Vector  350  Occ=0.000000D+00  E= 2.524685D+00  Symmetry=a
+              MO Center=  1.2D-11, -1.1D-12,  1.4D+00, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.081297   6 C  s               248      1.081297  21 C  s         
+    50     -0.915844   5 C  s               234     -0.915844  20 C  s         
+    17     -0.653083   2 O  s               201     -0.653083  17 O  s         
+    16      0.494608   2 O  s               200      0.494608  17 O  s         
+    71      0.381297   6 C  d -2            255      0.381297  21 C  d -2      
+ 
+ Vector  351  Occ=0.000000D+00  E= 2.564666D+00  Symmetry=b
+              MO Center= -1.1D-11,  1.9D-11,  1.1D+00, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.841717   4 C  s               220     -0.841717  19 C  s         
+   116     -0.790995  11 C  s               300      0.790995  26 C  s         
+     3     -0.546715   1 O  s               187      0.546715  16 O  s         
+    49      0.515282   5 C  s               233     -0.515282  20 C  s         
+   354      0.456638  31 H  pz              384     -0.456638  37 H  pz        
+ 
+ Vector  352  Occ=0.000000D+00  E= 2.566061D+00  Symmetry=a
+              MO Center= -8.4D-12,  3.7D-11,  1.6D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.733557   4 C  s               220      1.733557  19 C  s         
+   116     -1.714476  11 C  s               300     -1.714476  26 C  s         
+    40     -0.593840   4 C  px              224      0.593840  19 C  px        
+   120     -0.587548  11 C  px              304      0.587548  26 C  px        
+    46     -0.542589   4 C  d  1            230      0.542589  19 C  d  1      
+ 
+ Vector  353  Occ=0.000000D+00  E= 2.569561D+00  Symmetry=b
+              MO Center=  1.0D-11, -5.1D-11,  2.9D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -1.582213  11 C  s               300      1.582213  26 C  s         
+    36      1.558925   4 C  s               220     -1.558925  19 C  s         
+    40     -0.541222   4 C  px              224     -0.541222  19 C  px        
+   120     -0.531214  11 C  px              304     -0.531214  26 C  px        
+    46     -0.477533   4 C  d  1            230     -0.477533  19 C  d  1      
+ 
+ Vector  354  Occ=0.000000D+00  E= 2.572462D+00  Symmetry=a
+              MO Center=  7.0D-12, -4.9D-12,  1.3D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.609527   5 C  s               234      0.609527  20 C  s         
+   347      0.543737  30 H  px              377     -0.543737  36 H  px        
+    49      0.534284   5 C  s               233      0.534284  20 C  s         
+     3     -0.488973   1 O  s               187     -0.488973  16 O  s         
+   345     -0.447767  30 H  s               375     -0.447767  36 H  s         
+ 
+ Vector  355  Occ=0.000000D+00  E= 2.576913D+00  Symmetry=b
+              MO Center=  6.7D-12,  1.3D-11, -9.9D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.671015  12 C  s               314     -0.671015  27 C  s         
+    83     -0.595185   8 O  s               267      0.595185  23 O  s         
+   129      0.510704  12 C  s               313     -0.510704  27 C  s         
+   360     -0.415611  33 H  s               390      0.415611  39 H  s         
+   140      0.406621  12 C  d  1            324      0.406621  27 C  d  1      
+ 
+ Vector  356  Occ=0.000000D+00  E= 2.584684D+00  Symmetry=a
+              MO Center= -5.1D-12, -1.2D-11, -1.1D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.820303  12 C  s               314      0.820303  27 C  s         
+    83     -0.562223   8 O  s               267     -0.562223  23 O  s         
+   129      0.510975  12 C  s               313      0.510975  27 C  s         
+   360     -0.453461  33 H  s               390     -0.453461  39 H  s         
+   140      0.428730  12 C  d  1            324     -0.428730  27 C  d  1      
+ 
+ Vector  357  Occ=0.000000D+00  E= 2.594701D+00  Symmetry=b
+              MO Center= -1.3D-13, -5.4D-13,  8.1D-02, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.490383   4 C  s               220     -0.490383  19 C  s         
+   116     -0.458055  11 C  s               300      0.458055  26 C  s         
+   183     -0.342494  15 Ca d  1             64     -0.330025   6 C  s         
+   248      0.330025  21 C  s               144     -0.309178  13 C  s         
+   328      0.309178  28 C  s                25      0.298584   2 O  d -1      
+ 
+ Vector  358  Occ=0.000000D+00  E= 2.605344D+00  Symmetry=a
+              MO Center= -1.2D-13,  1.6D-12, -1.5D-01, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.405466  12 C  s               314      0.405466  27 C  s         
+   144     -0.373586  13 C  s               328     -0.373586  28 C  s         
+    50     -0.357564   5 C  s               234     -0.357564  20 C  s         
+    64      0.343039   6 C  s               248      0.343039  21 C  s         
+   106      0.334466   9 O  d  0            290      0.334466  24 O  d  0      
+ 
+ Vector  359  Occ=0.000000D+00  E= 2.627041D+00  Symmetry=b
+              MO Center=  5.7D-13, -1.1D-12, -2.7D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   172     -0.541204  15 Ca px               50      0.493865   5 C  s         
+   234     -0.493865  20 C  s               130     -0.331259  12 C  s         
+   314      0.331259  27 C  s               144      0.312091  13 C  s         
+   328     -0.312091  28 C  s               106     -0.300976   9 O  d  0      
+   290      0.300976  24 O  d  0             55      0.263638   5 C  py        
+ 
+ Vector  360  Occ=0.000000D+00  E= 2.636083D+00  Symmetry=a
+              MO Center= -3.9D-13, -4.9D-13, -5.9D-02, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   106      0.321709   9 O  d  0            290      0.321709  24 O  d  0      
+   164     -0.302157  15 Ca s                25      0.300306   2 O  d -1      
+   209     -0.300306  17 O  d -1            180     -0.291349  15 Ca d -2      
+   350      0.259674  31 H  s               380      0.259674  37 H  s         
+   354     -0.250710  31 H  pz              384     -0.250710  37 H  pz        
+ 
+ Vector  361  Occ=0.000000D+00  E= 2.654179D+00  Symmetry=a
+              MO Center=  6.4D-13,  8.0D-13,  2.1D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.513298   5 C  s               234      0.513298  20 C  s         
+   359      0.357503  32 H  pz              389      0.357503  38 H  pz        
+   130      0.324083  12 C  s               314      0.324083  27 C  s         
+   107      0.317270   9 O  d  1            291     -0.317270  24 O  d  1      
+   374     -0.282411  35 H  pz              404     -0.282411  41 H  pz        
+ 
+ Vector  362  Occ=0.000000D+00  E= 2.662595D+00  Symmetry=b
+              MO Center=  2.6D-12,  3.3D-12, -9.5D-01, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116     -0.538240  11 C  s               300      0.538240  26 C  s         
+    36      0.527358   4 C  s               220     -0.527358  19 C  s         
+   107      0.455662   9 O  d  1            291      0.455662  24 O  d  1      
+   130      0.387700  12 C  s               314     -0.387700  27 C  s         
+   135      0.359034  12 C  py              150     -0.357445  13 C  pz        
+ 
+ Vector  363  Occ=0.000000D+00  E= 2.668120D+00  Symmetry=a
+              MO Center= -6.2D-12, -4.7D-12, -4.0D-01, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.695864  11 C  s               300      0.695864  26 C  s         
+    36     -0.606545   4 C  s               220     -0.606545  19 C  s         
+   107     -0.417021   9 O  d  1            291      0.417021  24 O  d  1      
+    55      0.357970   5 C  py              239     -0.357970  20 C  py        
+    40      0.355908   4 C  px              224     -0.355908  19 C  px        
+ 
+ Vector  364  Occ=0.000000D+00  E= 2.672470D+00  Symmetry=b
+              MO Center=  3.0D-12,  6.6D-13,  7.3D-01, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.508994   5 C  s               234     -0.508994  20 C  s         
+   130      0.429809  12 C  s               314     -0.429809  27 C  s         
+    70      0.388766   6 C  pz              254     -0.388766  21 C  pz        
+   183     -0.381452  15 Ca d  1            359      0.359832  32 H  pz        
+   389     -0.359832  38 H  pz              356     -0.329271  32 H  s         
+ 
+ Vector  365  Occ=0.000000D+00  E= 2.686606D+00  Symmetry=a
+              MO Center= -3.4D-12,  5.9D-12,  2.4D-01, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130      0.336744  12 C  s               314      0.336744  27 C  s         
+    64     -0.314968   6 C  s               248     -0.314968  21 C  s         
+   184      0.300017  15 Ca d  2             11      0.292608   1 O  d -1      
+   195     -0.292608  16 O  d -1             91      0.279949   8 O  d -1      
+   275     -0.279949  23 O  d -1             10     -0.263468   1 O  d -2      
+ 
+ Vector  366  Occ=0.000000D+00  E= 2.703399D+00  Symmetry=b
+              MO Center=  3.4D-12, -6.1D-12,  3.0D-01, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.729809   6 C  s               248     -0.729809  21 C  s         
+   172     -0.530099  15 Ca px               50     -0.386423   5 C  s         
+   234      0.386423  20 C  s               173     -0.360982  15 Ca py        
+    68     -0.346783   6 C  px              252     -0.346783  21 C  px        
+    11     -0.303844   1 O  d -1            130     -0.303693  12 C  s         
+ 
+ Vector  367  Occ=0.000000D+00  E= 2.741128D+00  Symmetry=b
+              MO Center= -5.2D-12,  3.6D-11, -1.9D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138      0.336088  12 C  d -1            322      0.336088  27 C  d -1      
+    91      0.308440   8 O  d -1            275      0.308440  23 O  d -1      
+   365     -0.287345  34 H  s               395      0.287345  40 H  s         
+   350     -0.246912  31 H  s               380      0.246912  37 H  s         
+   136     -0.244036  12 C  pz              320      0.244036  27 C  pz        
+ 
+ Vector  368  Occ=0.000000D+00  E= 2.744894D+00  Symmetry=a
+              MO Center=  5.2D-12, -3.6D-11, -2.2D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138      0.372595  12 C  d -1            322     -0.372595  27 C  d -1      
+   365     -0.323449  34 H  s               395     -0.323449  40 H  s         
+    64      0.314649   6 C  s               248      0.314649  21 C  s         
+   136     -0.272886  12 C  pz              320     -0.272886  27 C  pz        
+    91      0.259052   8 O  d -1            275     -0.259052  23 O  d -1      
+ 
+ Vector  369  Occ=0.000000D+00  E= 2.775419D+00  Symmetry=a
+              MO Center=  4.1D-11,  8.1D-11, -7.9D-01, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   136      0.354251  12 C  pz              320      0.354251  27 C  pz        
+    94     -0.310547   8 O  d  2            278     -0.310547  23 O  d  2      
+   144     -0.281100  13 C  s               328     -0.281100  28 C  s         
+   153      0.262790  13 C  d  0            337      0.262790  28 C  d  0      
+   134     -0.258053  12 C  px              318      0.258053  27 C  px        
+ 
+ Vector  370  Occ=0.000000D+00  E= 2.776643D+00  Symmetry=b
+              MO Center= -4.2D-11, -7.7D-11, -1.2D+00, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   136      0.449907  12 C  pz              320     -0.449907  27 C  pz        
+   138     -0.334341  12 C  d -1            322     -0.334341  27 C  d -1      
+   134     -0.321174  12 C  px              318     -0.321174  27 C  px        
+   365      0.320603  34 H  s               395     -0.320603  40 H  s         
+   153      0.307481  13 C  d  0            337     -0.307481  28 C  d  0      
+ 
+ Vector  371  Occ=0.000000D+00  E= 2.791198D+00  Symmetry=b
+              MO Center= -2.5D-11,  9.5D-12,  1.2D+00, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      0.487347   5 C  pz              240     -0.487347  20 C  pz        
+    58     -0.373445   5 C  d -1            242     -0.373445  20 C  d -1      
+    12     -0.359039   1 O  d  0            196      0.359039  16 O  d  0      
+   350     -0.340562  31 H  s               380      0.340562  37 H  s         
+   116      0.318726  11 C  s               300     -0.318726  26 C  s         
+ 
+ Vector  372  Occ=0.000000D+00  E= 2.794775D+00  Symmetry=a
+              MO Center=  2.6D-11, -1.3D-11,  9.7D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      0.518798   5 C  pz              240      0.518798  20 C  pz        
+    58     -0.401111   5 C  d -1            242      0.401111  20 C  d -1      
+   116      0.395950  11 C  s               300      0.395950  26 C  s         
+    12     -0.371731   1 O  d  0            196     -0.371731  16 O  d  0      
+   350     -0.369213  31 H  s               380     -0.369213  37 H  s         
+ 
+ Vector  373  Occ=0.000000D+00  E= 2.815913D+00  Symmetry=a
+              MO Center= -2.2D-11,  3.6D-11,  2.1D-01, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.324213   1 O  s                92     -0.322752   8 O  d  0      
+   187      0.324213  16 O  s               276     -0.322752  23 O  d  0      
+   136     -0.282430  12 C  pz              320     -0.282430  27 C  pz        
+    58     -0.271973   5 C  d -1            242      0.271973  20 C  d -1      
+    12     -0.268617   1 O  d  0            196     -0.268617  16 O  d  0      
+ 
+ Vector  374  Occ=0.000000D+00  E= 2.818456D+00  Symmetry=b
+              MO Center=  2.3D-11, -3.5D-11,  5.9D-01, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.435857   1 O  s               187     -0.435857  16 O  s         
+    64      0.330202   6 C  s               248     -0.330202  21 C  s         
+   355     -0.327646  32 H  s               385      0.327646  38 H  s         
+   359      0.303272  32 H  pz              389     -0.303272  38 H  pz        
+    92     -0.290768   8 O  d  0            276      0.290768  23 O  d  0      
+ 
+ Vector  375  Occ=0.000000D+00  E= 2.832465D+00  Symmetry=b
+              MO Center=  5.8D-13,  4.4D-12, -8.2D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   154      0.515545  13 C  d  1            338      0.515545  28 C  d  1      
+   370     -0.509174  35 H  s               400      0.509174  41 H  s         
+   374     -0.471102  35 H  pz              404      0.471102  41 H  pz        
+   144      0.405988  13 C  s               328     -0.405988  28 C  s         
+   148      0.335019  13 C  px              332      0.335019  28 C  px        
+ 
+ Vector  376  Occ=0.000000D+00  E= 2.842675D+00  Symmetry=a
+              MO Center= -1.3D-12, -5.4D-12, -1.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   154      0.476281  13 C  d  1            338     -0.476281  28 C  d  1      
+   370     -0.454038  35 H  s               400     -0.454038  41 H  s         
+   355      0.436569  32 H  s               385      0.436569  38 H  s         
+   374     -0.434281  35 H  pz              404     -0.434281  41 H  pz        
+   359     -0.400048  32 H  pz              389     -0.400048  38 H  pz        
+ 
+ Vector  377  Occ=0.000000D+00  E= 2.852711D+00  Symmetry=a
+              MO Center= -3.4D-12,  5.9D-12, -8.4D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   184      0.416380  15 Ca d  2            154      0.378205  13 C  d  1      
+   338     -0.378205  28 C  d  1            370     -0.362398  35 H  s         
+   400     -0.362398  41 H  s               355     -0.344871  32 H  s         
+   385     -0.344871  38 H  s               374     -0.336636  35 H  pz        
+   404     -0.336636  41 H  pz              345      0.303695  30 H  s         
+ 
+ Vector  378  Occ=0.000000D+00  E= 2.862324D+00  Symmetry=b
+              MO Center=  2.9D-12, -5.3D-12,  3.0D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      0.367771   5 C  d  2            245     -0.367771  20 C  d  2      
+   355      0.368924  32 H  s               385     -0.368924  38 H  s         
+   359     -0.348042  32 H  pz              389      0.348042  38 H  pz        
+   345     -0.324944  30 H  s               375      0.324944  36 H  s         
+    74     -0.314690   6 C  d  1            258     -0.314690  21 C  d  1      
+ 
+ Vector  379  Occ=0.000000D+00  E= 2.876540D+00  Symmetry=a
+              MO Center= -3.3D-11,  1.1D-10,  7.3D-02, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138     -0.372744  12 C  d -1            322      0.372744  27 C  d -1      
+    59      0.350298   5 C  d  0            243      0.350298  20 C  d  0      
+   360     -0.285505  33 H  s               390     -0.285505  39 H  s         
+   350     -0.278141  31 H  s               380     -0.278141  37 H  s         
+   365      0.269501  34 H  s               395      0.269501  40 H  s         
+ 
+ Vector  380  Occ=0.000000D+00  E= 2.877689D+00  Symmetry=b
+              MO Center=  3.3D-11, -1.1D-10,  7.6D-02, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    59      0.347710   5 C  d  0            243     -0.347710  20 C  d  0      
+   138     -0.340132  12 C  d -1            322     -0.340132  27 C  d -1      
+   360     -0.304939  33 H  s               390      0.304939  39 H  s         
+   350     -0.256521  31 H  s               380      0.256521  37 H  s         
+   137      0.247740  12 C  d -2            321     -0.247740  27 C  d -2      
+ 
+ Vector  381  Occ=0.000000D+00  E= 2.902331D+00  Symmetry=b
+              MO Center= -2.1D-10,  9.0D-10, -7.8D-02, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138      0.358844  12 C  d -1            322      0.358844  27 C  d -1      
+    59      0.271704   5 C  d  0            243     -0.271704  20 C  d  0      
+   365     -0.269338  34 H  s               395      0.269338  40 H  s         
+   136     -0.263454  12 C  pz              320      0.263454  27 C  pz        
+    11      0.259892   1 O  d -1            195      0.259892  16 O  d -1      
+ 
+ Vector  382  Occ=0.000000D+00  E= 2.902502D+00  Symmetry=a
+              MO Center=  2.1D-10, -9.0D-10, -2.2D-02, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138      0.341770  12 C  d -1            322     -0.341770  27 C  d -1      
+    11      0.282607   1 O  d -1            195     -0.282607  16 O  d -1      
+    59      0.269205   5 C  d  0            243      0.269205  20 C  d  0      
+   360      0.256446  33 H  s               390      0.256446  39 H  s         
+   350     -0.254052  31 H  s               365     -0.254263  34 H  s         
+ 
+ Vector  383  Occ=0.000000D+00  E= 2.986999D+00  Symmetry=b
+              MO Center= -6.7D-11,  3.1D-10, -4.3D-02, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83     -0.722389   8 O  s               267      0.722389  23 O  s         
+     3      0.677387   1 O  s               187     -0.677387  16 O  s         
+    50     -0.392631   5 C  s               234      0.392631  20 C  s         
+   130      0.380082  12 C  s               314     -0.380082  27 C  s         
+   172      0.375330  15 Ca px                7      0.347342   1 O  px        
+ 
+ Vector  384  Occ=0.000000D+00  E= 2.987481D+00  Symmetry=a
+              MO Center=  6.7D-11, -3.1D-10, -8.0D-02, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.708330   1 O  s                83     -0.709704   8 O  s         
+   187      0.708330  16 O  s               267     -0.709704  23 O  s         
+   130      0.554612  12 C  s               314      0.554612  27 C  s         
+    50     -0.431712   5 C  s               234     -0.431712  20 C  s         
+    88      0.397096   8 O  py              272     -0.397096  23 O  py        
+ 
+ Vector  385  Occ=0.000000D+00  E= 3.059786D+00  Symmetry=b
+              MO Center=  1.8D-10,  8.9D-11, -1.1D+00, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.829977  13 C  s               328     -0.829977  28 C  s         
+   105     -0.493751   9 O  d -1            289     -0.493751  24 O  d -1      
+   130     -0.470209  12 C  s               314      0.470209  27 C  s         
+    64     -0.407635   6 C  s               248      0.407635  21 C  s         
+   148      0.389630  13 C  px              332      0.389630  28 C  px        
+ 
+ Vector  386  Occ=0.000000D+00  E= 3.060139D+00  Symmetry=a
+              MO Center= -1.8D-10, -8.7D-11, -1.2D+00, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.884593  13 C  s               328      0.884593  28 C  s         
+   130     -0.562432  12 C  s               314     -0.562432  27 C  s         
+   105     -0.492459   9 O  d -1            289      0.492459  24 O  d -1      
+   148      0.419226  13 C  px              332     -0.419226  28 C  px        
+    64      0.366578   6 C  s               248      0.366578  21 C  s         
+ 
+ Vector  387  Occ=0.000000D+00  E= 3.066207D+00  Symmetry=b
+              MO Center= -3.2D-11, -1.3D-11,  8.6D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.810821   6 C  s               248     -0.810821  21 C  s         
+    50     -0.538791   5 C  s               234      0.538791  20 C  s         
+   144      0.441167  13 C  s               328     -0.441167  28 C  s         
+     3      0.370808   1 O  s               187     -0.370808  16 O  s         
+    27      0.344675   2 O  d  1            211      0.344675  17 O  d  1      
+ 
+ Vector  388  Occ=0.000000D+00  E= 3.067894D+00  Symmetry=a
+              MO Center=  3.3D-11,  1.1D-11,  9.1D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.798054   6 C  s               248      0.798054  21 C  s         
+    50     -0.468883   5 C  s               234     -0.468883  20 C  s         
+   144     -0.396394  13 C  s               328     -0.396394  28 C  s         
+    27      0.363251   2 O  d  1            211     -0.363251  17 O  d  1      
+    26     -0.338093   2 O  d  0            210     -0.338093  17 O  d  0      
+ 
+ Vector  389  Occ=0.000000D+00  E= 3.149633D+00  Symmetry=b
+              MO Center= -5.6D-11,  3.8D-10, -2.8D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      0.845597   8 O  s               267     -0.845597  23 O  s         
+     3      0.679045   1 O  s               187     -0.679045  16 O  s         
+   144     -0.486392  13 C  s               328      0.486392  28 C  s         
+    93     -0.450551   8 O  d  1            277     -0.450551  23 O  d  1      
+    64     -0.394636   6 C  s               248      0.394636  21 C  s         
+ 
+ Vector  390  Occ=0.000000D+00  E= 3.150041D+00  Symmetry=a
+              MO Center=  5.6D-11, -3.8D-10, -1.8D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      0.852579   8 O  s               267      0.852579  23 O  s         
+     3      0.708794   1 O  s               187      0.708794  16 O  s         
+    93     -0.448720   8 O  d  1            277      0.448720  23 O  d  1      
+    88     -0.341662   8 O  py              272      0.341662  23 O  py        
+   144     -0.339211  13 C  s               328     -0.339211  28 C  s         
+ 
+ Vector  391  Occ=0.000000D+00  E= 3.183612D+00  Symmetry=a
+              MO Center= -2.0D-11,  3.8D-11,  1.2D-01, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64     -0.612621   6 C  s               248     -0.612621  21 C  s         
+     3      0.599239   1 O  s               187      0.599239  16 O  s         
+    83     -0.486335   8 O  s               267     -0.486335  23 O  s         
+    50      0.461764   5 C  s               234      0.461764  20 C  s         
+   144      0.452227  13 C  s               328      0.452227  28 C  s         
+ 
+ Vector  392  Occ=0.000000D+00  E= 3.185572D+00  Symmetry=b
+              MO Center=  2.0D-11, -3.8D-11,  2.2D-01, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.636861   1 O  s               187     -0.636861  16 O  s         
+    64     -0.630435   6 C  s               248      0.630435  21 C  s         
+   144      0.461568  13 C  s               328     -0.461568  28 C  s         
+    50      0.434643   5 C  s               234     -0.434643  20 C  s         
+    83     -0.387995   8 O  s               267      0.387995  23 O  s         
+ 
+ Vector  393  Occ=0.000000D+00  E= 3.244103D+00  Symmetry=a
+              MO Center= -9.5D-13,  1.2D-11, -1.9D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.353897   5 C  s               234      0.353897  20 C  s         
+   155     -0.314863  13 C  d  2            339     -0.314863  28 C  d  2      
+   108     -0.293890   9 O  d  2            130      0.295093  12 C  s         
+   292     -0.293890  24 O  d  2            314      0.295093  27 C  s         
+    83     -0.282688   8 O  s               267     -0.282688  23 O  s         
+ 
+ Vector  394  Occ=0.000000D+00  E= 3.247770D+00  Symmetry=b
+              MO Center=  1.0D-12, -1.2D-11, -1.9D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.326846   5 C  s               234     -0.326846  20 C  s         
+   155     -0.313131  13 C  d  2            339      0.313131  28 C  d  2      
+    28     -0.271882   2 O  d  2            212      0.271882  17 O  d  2      
+   108     -0.269160   9 O  d  2            292      0.269160  24 O  d  2      
+   130      0.257450  12 C  s               314     -0.257450  27 C  s         
+ 
+ Vector  395  Occ=0.000000D+00  E= 3.289818D+00  Symmetry=a
+              MO Center= -2.9D-10,  7.6D-10,  1.2D-01, r^2= 8.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.447333   1 O  d  2            198      0.447333  16 O  d  2      
+     8      0.439400   1 O  py              192     -0.439400  16 O  py        
+    87     -0.427410   8 O  px              271      0.427410  23 O  px        
+   144     -0.354206  13 C  s               328     -0.354206  28 C  s         
+    90      0.346991   8 O  d -2            274      0.346991  23 O  d -2      
+ 
+ Vector  396  Occ=0.000000D+00  E= 3.290029D+00  Symmetry=b
+              MO Center=  2.9D-10, -7.6D-10,  1.4D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.446997   1 O  d  2            198     -0.446997  16 O  d  2      
+     8      0.443771   1 O  py              192      0.443771  16 O  py        
+    87     -0.401885   8 O  px              271     -0.401885  23 O  px        
+    64     -0.341344   6 C  s                90      0.343043   8 O  d -2      
+   248      0.341344  21 C  s               274     -0.343043  23 O  d -2      
+ 
+ Vector  397  Occ=0.000000D+00  E= 3.298657D+00  Symmetry=b
+              MO Center= -9.8D-12,  2.5D-11,  9.7D-02, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.295990   1 O  s               187     -0.295990  16 O  s         
+    83     -0.289665   8 O  s               267      0.289665  23 O  s         
+   127     -0.269267  11 C  d  2            311      0.269267  26 C  d  2      
+    10      0.266941   1 O  d -2            194     -0.266941  16 O  d -2      
+   108     -0.227908   9 O  d  2            120     -0.227872  11 C  px        
+ 
+ Vector  398  Occ=0.000000D+00  E= 3.302886D+00  Symmetry=a
+              MO Center=  9.6D-12, -2.5D-11,  1.2D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.310733   1 O  s               187      0.310733  16 O  s         
+    10      0.265167   1 O  d -2            127     -0.265560  11 C  d  2      
+   194      0.265167  16 O  d -2            311     -0.265560  26 C  d  2      
+    83     -0.237867   8 O  s               267     -0.237867  23 O  s         
+   155     -0.228629  13 C  d  2            339     -0.228629  28 C  d  2      
+ 
+ Vector  399  Occ=0.000000D+00  E= 3.441630D+00  Symmetry=a
+              MO Center= -5.5D-11,  2.1D-10, -2.3D-02, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.726636   4 C  py              225     -0.726636  19 C  py        
+     8      0.613319   1 O  py              192     -0.613319  16 O  py        
+   121     -0.569918  11 C  py              305      0.569918  26 C  py        
+    87      0.508945   8 O  px              271     -0.508945  23 O  px        
+   144      0.492363  13 C  s               328      0.492363  28 C  s         
+ 
+ Vector  400  Occ=0.000000D+00  E= 3.442438D+00  Symmetry=b
+              MO Center=  5.5D-11, -2.1D-10, -1.7D-02, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.720973   4 C  py              225      0.720973  19 C  py        
+     8      0.598317   1 O  py              192      0.598317  16 O  py        
+   121     -0.581060  11 C  py              305     -0.581060  26 C  py        
+    87      0.502113   8 O  px              271      0.502113  23 O  px        
+    83      0.431629   8 O  s               267     -0.431629  23 O  s         
+ 
+ Vector  401  Occ=0.000000D+00  E= 3.553020D+00  Symmetry=a
+              MO Center=  4.9D-12,  2.1D-12, -7.0D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      1.327014   9 O  s               281      1.327014  24 O  s         
+   144     -0.928315  13 C  s               328     -0.928315  28 C  s         
+    17      0.904719   2 O  s               201      0.904719  17 O  s         
+   102     -0.785865   9 O  py              286      0.785865  24 O  py        
+    64     -0.607224   6 C  s               248     -0.607224  21 C  s         
+ 
+ Vector  402  Occ=0.000000D+00  E= 3.564781D+00  Symmetry=b
+              MO Center= -4.3D-12, -1.5D-12, -1.4D+00, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      1.592675   9 O  s               281     -1.592675  24 O  s         
+   144     -1.278087  13 C  s               328      1.278087  28 C  s         
+   102     -0.965171   9 O  py              286     -0.965171  24 O  py        
+   130      0.701531  12 C  s               314     -0.701531  27 C  s         
+   143     -0.632965  13 C  s               327      0.632965  28 C  s         
+ 
+ Vector  403  Occ=0.000000D+00  E= 3.581842D+00  Symmetry=b
+              MO Center= -2.1D-11, -7.1D-12,  1.2D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.682439   2 O  s               201     -1.682439  17 O  s         
+    64     -1.525187   6 C  s               248      1.525187  21 C  s         
+    21      0.939814   2 O  px              205      0.939814  17 O  px        
+    68      0.811639   6 C  px              252      0.811639  21 C  px        
+    50      0.783727   5 C  s               234     -0.783727  20 C  s         
+ 
+ Vector  404  Occ=0.000000D+00  E= 3.584695D+00  Symmetry=a
+              MO Center=  2.1D-11,  6.3D-12,  4.4D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.432857   2 O  s               201      1.432857  17 O  s         
+    64     -1.101427   6 C  s               248     -1.101427  21 C  s         
+    97     -1.006279   9 O  s               281     -1.006279  24 O  s         
+   144      0.779018  13 C  s               328      0.779018  28 C  s         
+    21      0.766618   2 O  px              205     -0.766618  17 O  px        
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =  -0.01402945
+
+ moments of inertia (a.u.)
+ ------------------
+        6525.577892601666           0.000000002407          -0.000000000000
+           0.000000002407        5356.946566380955           0.000000000000
+          -0.000000000000           0.000000000000        7595.689783189078
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -88.000000    -88.000000    176.000000
+ 
+     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      0.573872      0.286936      0.286936      0.000000
+ 
+     2   2 0 0    -98.220362   -959.172947   -959.172947   1820.125532
+     2   1 1 0     -3.302761     -9.132800     -9.132800     14.962839
+     2   1 0 1     -0.000000     -0.000000     -0.000000     -0.000000
+     2   0 2 0    -81.431456  -1265.389027  -1265.389027   2449.346598
+     2   0 1 1      0.000000      0.000000      0.000000     -0.000000
+     2   0 0 2    -99.024247   -667.571186   -667.571186   1236.118126
+ 
+
+ Task  times  cpu:      916.7s     wall:      964.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        27	        67
+	current total bytes		         0	         0
+	maximum total bytes		  22416568	  71258968
+	maximum total K-bytes		     22417	     71259
+	maximum total M-bytes		        23	        72
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:      916.8s     wall:      964.4s
diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw
index dc54c3a89d..d5d6300047 100644
--- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw
+++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw
@@ -5,7 +5,7 @@ title "dmo_tddft_cd_velocity"
 start dmo_tddft_cd_velocity
 
 geometry units angstrom
-symmetry c1
+#symmetry c1
 C       -1.0434290        0.6153280       -0.0615190
 C        0.1515990       -0.0360920        0.4888630
 H        0.1531120       -0.2526560        1.5570100
@@ -24,20 +24,11 @@ end
 
 charge 0
 
-scf
-  semidirect filesize 0
-  maxiter 100
-end
 
-set int:cando_txs f
 dft
- tolerances tight
  grid fine
-  convergence energy 1d-10 nolevelshifting
+  convergence energy 1d-10 
   xc b3lyp
-  iterations 100
-  direct
-  print medium
 end
 
 tddft
diff --git a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out
index 9499f5307d..bb1f1706ac 100644
--- a/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out
+++ b/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.out
@@ -1,5 +1,5 @@
- argument  1 = dmo_tddft_cd_velocity.nw
- 
+ argument  1 = /data/edo/nwchem/nwchem-symrot/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -10,7 +10,7 @@ title "dmo_tddft_cd_velocity"
 start dmo_tddft_cd_velocity
 
 geometry units angstrom
-symmetry c1
+#symmetry c1
 C       -1.0434290        0.6153280       -0.0615190
 C        0.1515990       -0.0360920        0.4888630
 H        0.1531120       -0.2526560        1.5570100
@@ -29,20 +29,11 @@ end
 
 charge 0
 
-scf
-  semidirect filesize 0
-  maxiter 100
-end
 
-set int:cando_txs f
 dft
- tolerances tight
  grid fine
-  convergence energy 1d-10 nolevelshifting
+  convergence energy 1d-10
   xc b3lyp
-  iterations 100
-  direct
-  print medium
 end
 
 tddft
@@ -60,26 +51,26 @@ task tddft energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2015
+
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -95,20 +86,21 @@ task tddft energy
            Job information
            ---------------
 
-    hostname        = ja10
-    program         = /home/workspace/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem
-    date            = Wed Feb 17 10:16:06 2016
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem
+    date            = Tue Sep 26 16:05:19 2023
 
-    compiled        = Tue_Feb_16_15:41:01_2016
-    source          = /home/workspace/jochena/nwchem/nwchem-svn
-    nwchem branch   = Development
-    nwchem revision = 27992
-    ga revision     = 10629
-    input           = dmo_tddft_cd_velocity.nw
+    compiled        = Tue_Sep_26_16:05:11_2023
+    source          = /data/edo/nwchem/nwchem-symrot
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-664-g1840480707
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchem-symrot/QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw
     prefix          = dmo_tddft_cd_velocity.
     data base       = ./dmo_tddft_cd_velocity.db
     status          = startup
-    nproc           =        2
+    nproc           =        3
     time left       =     -1s
 
 
@@ -116,67 +108,67 @@ task tddft energy
            Memory information
            ------------------
 
-    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
+    heap     =    283383343 doubles =     2162.0 Mbytes
+    stack    =    283383341 doubles =     2162.0 Mbytes
+    global   =    161933340 doubles =     1235.5 Mbytes (distinct from heap & stack)
+    total    =    728700024 doubles =     5559.5 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                dmo_tddft_cd_velocity
                                ---------------------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
- Turning off AUTOSYM since
- SYMMETRY directive was detected!
- 
+ C1  symmetry detected
 
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000    -1.04342912     0.61532784    -0.06151903
-    2 C                    6.0000     0.15159887    -0.03609216     0.48886297
-    3 H                    1.0000     0.15311187    -0.25265616     1.55700997
-    4 O                    8.0000    -0.82577612    -0.78927316    -0.24151003
-    5 H                    1.0000    -0.95220112     1.21862484    -0.96247503
-    6 H                    1.0000    -1.87016313     0.87932584     0.59415297
-    7 C                    6.0000     1.50907287     0.09979084    -0.14830003
-    8 H                    1.0000     2.08328387     0.90003884     0.32869597
-    9 H                    1.0000     1.41315287     0.32489784    -1.21275703
-   10 H                    1.0000     2.07556887    -0.83020516    -0.04681003
- 
+    1 C                    6.0000     0.65167851     1.01635689    -0.11615109
+    2 C                    6.0000     0.01235937    -0.15927987     0.48759515
+    3 H                    1.0000    -0.08218911    -0.17190107     1.57329380
+    4 O                    8.0000    -0.77275723     0.86419327    -0.13857006
+    5 H                    1.0000     1.14468505     0.91610965    -1.08098609
+    6 H                    1.0000     1.02559045     1.81786364     0.51698919
+    7 C                    6.0000     0.01309289    -1.50885480    -0.18010500
+    8 H                    1.0000     0.83484379    -2.12680449     0.19473359
+    9 H                    1.0000     0.12086794    -1.40238246    -1.26176608
+   10 H                    1.0000    -0.92452485    -2.03576478     0.01826168
+
       Atomic Mass 
       ----------- 
- 
+
       C                 12.000000
       H                  1.007825
       O                 15.994910
- 
+
 
  Effective nuclear repulsion energy (a.u.)     124.5811637213
 
@@ -184,15 +176,15 @@ task tddft energy
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000000     0.0000000000     0.0000000000
- 
+     0.0000000000    -0.0000000000    -0.0000000000
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.46811
@@ -245,23 +237,23 @@ task tddft energy
    48 Torsion                  4     2     7    10         -75.97985
    49 Torsion                  5     1     2     7           0.05987
    50 Torsion                  6     1     2     7        -152.82243
- 
- 
+
+
             XYZ format geometry
             -------------------
     10
  geometry
- C                    -1.04342912     0.61532784    -0.06151903
- C                     0.15159887    -0.03609216     0.48886297
- H                     0.15311187    -0.25265616     1.55700997
- O                    -0.82577612    -0.78927316    -0.24151003
- H                    -0.95220112     1.21862484    -0.96247503
- H                    -1.87016312     0.87932584     0.59415297
- C                     1.50907287     0.09979084    -0.14830003
- H                     2.08328387     0.90003884     0.32869597
- H                     1.41315287     0.32489784    -1.21275703
- H                     2.07556887    -0.83020516    -0.04681003
- 
+ C                     0.65167851     1.01635689    -0.11615109
+ C                     0.01235937    -0.15927987     0.48759515
+ H                    -0.08218911    -0.17190107     1.57329380
+ O                    -0.77275723     0.86419327    -0.13857006
+ H                     1.14468505     0.91610965    -1.08098609
+ H                     1.02559045     1.81786364     0.51698919
+ C                     0.01309289    -1.50885480    -0.18010500
+ H                     0.83484379    -2.12680449     0.19473359
+ H                     0.12086794    -1.40238246    -1.26176608
+ H                    -0.92452485    -2.03576478     0.01826168
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -313,10 +305,6 @@ task tddft energy
 
 
 
-  library name resolved from: environment
-  library file name is: <
- /home/workspace/jochena/nwchem/nwchem-svn/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -326,14 +314,14 @@ task tddft energy
  *                           sto-3g                   on all atoms 
 
 
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                                dmo_tddft_cd_velocity
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   C (Carbon)
@@ -343,15 +331,15 @@ task tddft energy
   1 S  7.16168370E+01  0.154329
   1 S  1.30450960E+01  0.535328
   1 S  3.53051220E+00  0.444635
- 
+
   2 S  2.94124940E+00 -0.099967
   2 S  6.83483100E-01  0.399513
   2 S  2.22289900E-01  0.700115
- 
+
   3 P  2.94124940E+00  0.155916
   3 P  6.83483100E-01  0.607684
   3 P  2.22289900E-01  0.391957
- 
+
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -359,7 +347,7 @@ task tddft energy
   1 S  3.42525091E+00  0.154329
   1 S  6.23913730E-01  0.535328
   1 S  1.68855400E-01  0.444635
- 
+
   O (Oxygen)
   ----------
             Exponent  Coefficients 
@@ -367,15 +355,15 @@ task tddft energy
   1 S  1.30709320E+02  0.154329
   1 S  2.38088610E+01  0.535328
   1 S  6.44360830E+00  0.444635
- 
+
   2 S  5.03315130E+00 -0.099967
   2 S  1.16959610E+00  0.399513
   2 S  3.80389000E-01  0.700115
- 
+
   3 P  5.03315130E+00  0.155916
   3 P  1.16959610E+00  0.607684
   3 P  3.80389000E-01  0.391957
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -398,13 +386,12 @@ task tddft energy
  O                           sto-3g                  3        5   2s1p
 
 
-  int_init: cando_txs set to always be  F
   Caching 1-el integrals 
   itol2e modified to match energy
   convergence criterion.
   tol_rho modified to match energy
   convergence criterion.
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -416,14 +403,13 @@ task tddft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: 100
-          This is a Direct SCF calculation.
+          Maximum number of iterations:  50
           AO basis - number of functions:    26
                      number of shells:    18
           Convergence on energy requested:  1.00D-10
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                          B3LYP Method XC Potential
@@ -432,7 +418,7 @@ task tddft energy
                     Becke 1988 Exchange Functional  0.720 non-local
               Lee-Yang-Parr Correlation Functional  0.810          
                   VWN I RPA Correlation Functional  0.190 local    
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  fine      
@@ -446,7 +432,7 @@ task tddft energy
           Grid pruning is: on 
           Number of quadrature shells:   640
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -456,12 +442,12 @@ task tddft energy
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
-                    Damping( 0%)  Levelshifting(0.0)       DIIS
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
-          dE  on:    start             N/A                start   
-          dE off:    2 iters           N/A              100 iters 
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-13
@@ -470,12 +456,12 @@ task tddft energy
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-11
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -188.11201330
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -484,316 +470,360 @@ task tddft energy
  2-e energy   =     192.426135
  HOMO         =      -0.168284
  LUMO         =       0.396411
- 
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./dmo_tddft_cd_velocity.movecs
    Time after variat. SCF:      0.1
    Time prior to 1st pass:      0.1
 
+ #quartets = 1.435D+04 #integrals = 6.515D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./dmo_tddft_cd_velocity.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 214513
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
  Grid_pts file          = ./dmo_tddft_cd_velocity.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     69        Max. recs in file   =   2345858
+ Max. records in memory =     47        Max. recs in file   =   1143980
 
-  Resetting Diis
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.26            12258634
-          Stack Space remaining (MW):       13.11            13106812
+           Heap Space remaining (MW):      282.61           282607399
+          Stack Space remaining (MW):      283.38           283382956
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -190.5361807983 -3.15D+02  6.72D-02  6.56D-01     0.8
- d= 0,ls=0.0,diis     2   -190.4339642200  1.02D-01  8.53D-02  1.46D+00     1.1
- d= 0,ls=0.0,diis     3   -190.3316150121  1.02D-01  4.98D-02  1.77D+00     1.5
- d= 0,ls=0.0,diis     4   -190.6454895094 -3.14D-01  1.78D-03  2.99D-03     1.8
- d= 0,ls=0.0,diis     5   -190.6459244012 -4.35D-04  3.93D-04  8.52D-05     2.2
- d= 0,ls=0.0,diis     6   -190.6459369091 -1.25D-05  9.95D-05  6.36D-06     2.5
- d= 0,ls=0.0,diis     7   -190.6459378693 -9.60D-07  1.96D-05  2.89D-07     2.8
- d= 0,ls=0.0,diis     8   -190.6459379132 -4.40D-08  2.10D-06  1.77D-09     3.2
- d= 0,ls=0.0,diis     9   -190.6459379135 -3.29D-10  3.77D-07  8.86D-11     3.5
- d= 0,ls=0.0,diis    10   -190.6459379136 -1.26D-11  1.05D-07  7.00D-12     3.9
+ d= 0,ls=0.0,diis     1   -190.5361787284 -3.15D+02  6.72D-02  6.56D-01     1.1
+ d= 0,ls=0.0,diis     2   -190.4339633925  1.02D-01  4.11D-02  1.46D+00     1.4
+ d= 0,ls=0.0,diis     3   -190.6456233620 -2.12D-01  2.42D-03  1.64D-03     1.6
+ d= 0,ls=0.0,diis     4   -190.6458723452 -2.49D-04  8.46D-04  3.44D-04     1.9
+ d= 0,ls=0.0,diis     5   -190.6459372616 -6.49D-05  9.86D-05  4.16D-06     2.2
+ d= 0,ls=0.0,diis     6   -190.6459378240 -5.62D-07  2.85D-05  5.66D-07     2.5
+ d= 0,ls=0.0,diis     7   -190.6459379132 -8.92D-08  1.39D-06  4.62D-10     2.7
+ d= 0,ls=0.0,diis     8   -190.6459379133 -1.12D-10  1.40D-07  4.83D-12     3.1
+ d= 0,ls=0.0,diis     9   -190.6459379133 -1.19D-12  1.81D-08  8.03D-14     3.4
 
 
-         Total DFT energy =     -190.645937913551
-      One electron energy =     -505.513434016649
-           Coulomb energy =      217.428574393675
-    Exchange-Corr. energy =      -27.142242011865
+         Total DFT energy =     -190.645937913349
+      One electron energy =     -505.513427129712
+           Coulomb energy =      217.428566925151
+    Exchange-Corr. energy =      -27.142241430076
  Nuclear repulsion energy =      124.581163721287
 
- Numeric. integr. density =       31.999998813418
+ Numeric. integr. density =       31.999998813465
+
+     Total iterative time =      3.2s
 
-     Total iterative time =      3.7s
 
 
- 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector    4  Occ=2.000000D+00  E=-1.001815D+01
-              MO Center=  1.5D+00,  1.0D-01, -1.5D-01, r^2= 2.8D-02
+
+ Vector    1  Occ=2.000000D+00  E=-1.889676D+01
+              MO Center= -7.7D-01,  8.6D-01, -1.4D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.990178   7 C  s         
- 
+    12      0.993619   4 O  s                13      0.027871   4 O  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.006384D+01
+              MO Center=  1.3D-02, -1.6D-01,  4.9D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.989790   2 C  s                 7      0.044323   2 C  s         
+     1     -0.033250   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.005314D+01
+              MO Center=  6.5D-01,  1.0D+00, -1.2D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.989932   1 C  s                 2      0.043809   1 C  s         
+     6      0.034496   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.001815D+01
+              MO Center=  1.3D-02, -1.5D+00, -1.8D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.990178   7 C  s                20      0.046486   7 C  s         
+
  Vector    5  Occ=2.000000D+00  E=-1.020613D+00
-              MO Center= -6.7D-01, -3.7D-01, -6.6D-02, r^2= 6.8D-01
+              MO Center= -3.5D-01,  6.8D-01, -1.4D-02, r^2= 6.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13      0.663589   4 O  s                 7      0.228151   2 C  s         
      2      0.221828   1 C  s                12     -0.192789   4 O  s         
-    15      0.167490   4 O  py        
- 
+    14      0.171443   4 O  px                3     -0.117858   1 C  px        
+     9      0.105200   2 C  py                6     -0.099842   2 C  s         
+     1     -0.097499   1 C  s                15     -0.068765   4 O  py        
+
  Vector    6  Occ=2.000000D+00  E=-7.092902D-01
-              MO Center=  1.1D+00,  5.5D-02,  1.5D-02, r^2= 1.5D+00
+              MO Center=  5.1D-03, -1.1D+00, -6.8D-03, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.550851   7 C  s                 7      0.315668   2 C  s         
     13     -0.262388   4 O  s                19     -0.198760   7 C  s         
- 
+    24      0.142444   8 H  s                 9     -0.139986   2 C  py        
+    26      0.137842  10 H  s                25      0.136949   9 H  s         
+     6     -0.112381   2 C  s                11      0.082244   3 H  s         
+
  Vector    7  Occ=2.000000D+00  E=-6.167691D-01
-              MO Center= -8.5D-01,  4.6D-01, -2.3D-02, r^2= 1.8D+00
+              MO Center=  4.9D-01,  8.3D-01, -6.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.576122   1 C  s                13     -0.479449   4 O  s         
-    18      0.212247   6 H  s                17      0.203287   5 H  s         
-     1     -0.192215   1 C  s                 9      0.166837   2 C  py        
- 
- Vector    8  Occ=2.000000D+00  E=-5.580712D-01
-              MO Center=  1.7D-01,  4.0D-02,  2.7D-01, r^2= 2.6D+00
+    18      0.212247   6 H  s                17      0.203288   5 H  s         
+     1     -0.192215   1 C  s                 8      0.173766   2 C  px        
+    20     -0.128578   7 C  s                 3      0.117465   1 C  px        
+    12      0.112713   4 O  s                 7      0.095795   2 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.580713D-01
+              MO Center=  6.3D-02, -1.8D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.508797   2 C  s                11      0.267319   3 H  s         
     20     -0.257589   7 C  s                13     -0.215330   4 O  s         
-     2     -0.212460   1 C  s                10      0.172510   2 C  pz        
-     5      0.159207   1 C  pz                6     -0.158293   2 C  s         
- 
+     2     -0.212460   1 C  s                10      0.176822   2 C  pz        
+     5      0.158351   1 C  pz                6     -0.158293   2 C  s         
+    25     -0.148374   9 H  s                17     -0.139778   5 H  s         
+
  Vector    9  Occ=2.000000D+00  E=-4.648790D-01
-              MO Center= -2.9D-01,  2.1D-01,  1.5D-01, r^2= 2.6D+00
+              MO Center=  2.4D-01,  2.8D-01,  1.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.333614   1 C  px               10     -0.322232   2 C  pz        
-    18     -0.270038   6 H  s                 5     -0.236941   1 C  pz        
-    21     -0.234140   7 C  px               14      0.192552   4 O  px        
-    13     -0.181472   4 O  s                11     -0.165798   3 H  s         
- 
- Vector   10  Occ=2.000000D+00  E=-4.162589D-01
-              MO Center= -9.2D-02,  2.1D-01, -1.5D-01, r^2= 2.5D+00
+    10      0.332227   2 C  pz                4      0.329667   1 C  py        
+    18      0.270038   6 H  s                 5      0.242745   1 C  pz        
+    22     -0.233824   7 C  py               15      0.194653   4 O  py        
+    13      0.181472   4 O  s                11      0.165798   3 H  s         
+    26      0.146267  10 H  s                17     -0.134784   5 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.162590D-01
+              MO Center=  1.9D-01,  8.5D-02, -1.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.333661   2 C  px                5      0.309311   1 C  pz        
+     5      0.332709   1 C  pz                9      0.327634   2 C  py        
     17     -0.287143   5 H  s                13     -0.271330   4 O  s         
-     4     -0.243621   1 C  py               15      0.212032   4 O  py        
-    23     -0.198825   7 C  pz               22      0.185132   7 C  py        
-    25      0.183006   9 H  s                 9      0.163732   2 C  py        
- 
+    14      0.229128   4 O  px               23     -0.220430   7 C  pz        
+     3     -0.214125   1 C  px               25      0.183006   9 H  s         
+     8      0.168729   2 C  px               21      0.155225   7 C  px        
+
  Vector   11  Occ=2.000000D+00  E=-3.892399D-01
-              MO Center=  1.2D+00,  1.8D-01, -6.9D-03, r^2= 2.3D+00
+              MO Center=  1.2D-01, -1.2D+00, -4.4D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.427047   7 C  py               24      0.398888   8 H  s         
-    23      0.291857   7 C  pz               26     -0.255720  10 H  s         
-     9      0.171456   2 C  py               25     -0.167561   9 H  s         
-    14     -0.164073   4 O  px               13      0.150323   4 O  s         
- 
+    21      0.453713   7 C  px               24      0.398888   8 H  s         
+    26     -0.255720  10 H  s                23      0.240499   7 C  pz        
+     8      0.178935   2 C  px               25     -0.167561   9 H  s         
+    15      0.165232   4 O  py               13      0.150323   4 O  s         
+    18     -0.141748   6 H  s                 5     -0.122930   1 C  pz        
+
  Vector   12  Occ=2.000000D+00  E=-3.611016D-01
-              MO Center=  8.5D-01, -9.0D-02, -2.2D-01, r^2= 2.8D+00
+              MO Center= -1.5D-01, -8.4D-01, -2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      0.376285  10 H  s                25     -0.317757   9 H  s         
-    21      0.307389   7 C  px               22     -0.283333   7 C  py        
-    23      0.272124   7 C  pz               15      0.261382   4 O  py        
-    13     -0.228826   4 O  s                 3      0.206112   1 C  px        
-    18     -0.201064   6 H  s                 4     -0.151038   1 C  py        
- 
+    22     -0.299832   7 C  py               23      0.298138   7 C  pz        
+    21     -0.264634   7 C  px               14      0.260768   4 O  px        
+    13     -0.228826   4 O  s                18     -0.201064   6 H  s         
+     4     -0.196960   1 C  py                3     -0.172636   1 C  px        
+
  Vector   13  Occ=2.000000D+00  E=-3.364854D-01
-              MO Center=  1.7D-01,  2.6D-01,  1.2D-01, r^2= 2.7D+00
+              MO Center=  2.7D-01, -1.8D-01,  8.2D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.344075   2 C  pz               11      0.320420   3 H  s         
-    23     -0.313539   7 C  pz               17      0.280344   5 H  s         
-    25      0.268111   9 H  s                21      0.256620   7 C  px        
-     5     -0.253256   1 C  pz                8     -0.247813   2 C  px        
-    18     -0.243884   6 H  s         
- 
+    10      0.356966   2 C  pz               23     -0.322572   7 C  pz        
+    11      0.320420   3 H  s                17      0.280344   5 H  s         
+    25      0.268111   9 H  s                 5     -0.265430   1 C  pz        
+    22     -0.253151   7 C  py                9      0.245384   2 C  py        
+    18     -0.243884   6 H  s                 4     -0.139103   1 C  py        
+
  Vector   14  Occ=2.000000D+00  E=-3.056767D-01
-              MO Center= -2.7D-01, -1.5D-01, -1.0D-02, r^2= 2.2D+00
+              MO Center= -1.4D-01,  2.7D-01,  1.1D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.492937   4 O  px                4      0.371535   1 C  py        
-    15     -0.284195   4 O  py               24      0.241480   8 H  s         
-    16      0.232486   4 O  pz                8     -0.217247   2 C  px        
-     9     -0.198520   2 C  py               10     -0.199237   2 C  pz        
-    21      0.192047   7 C  px               11     -0.177480   3 H  s         
- 
+    15      0.484362   4 O  py                3     -0.379166   1 C  px        
+    14      0.278472   4 O  px               16     -0.256221   4 O  pz        
+    24     -0.241480   8 H  s                 9     -0.229574   2 C  py        
+     8      0.209548   2 C  px               22      0.199377   7 C  py        
+    11      0.177480   3 H  s                10      0.172300   2 C  pz        
+
  Vector   15  Occ=2.000000D+00  E=-2.325406D-01
-              MO Center= -4.6D-01, -1.9D-01, -1.4D-03, r^2= 1.8D+00
+              MO Center= -1.7D-01,  4.7D-01,  2.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.482068   2 C  py               15     -0.446353   4 O  py        
-    13      0.348481   4 O  s                 3      0.346467   1 C  px        
-     5      0.254042   1 C  pz               16     -0.239112   4 O  pz        
-     4      0.222810   1 C  py               14     -0.191700   4 O  px        
-    26      0.178023  10 H  s         
- 
+     8      0.487594   2 C  px               14     -0.461206   4 O  px        
+     4     -0.360772   1 C  py               13      0.348481   4 O  s         
+     3      0.233911   1 C  px                5      0.222150   1 C  pz        
+    15      0.215724   4 O  py               16     -0.184137   4 O  pz        
+    26      0.178023  10 H  s                21     -0.130379   7 C  px        
+
  Vector   16  Occ=2.000000D+00  E=-1.526757D-01
-              MO Center= -7.5D-01, -6.1D-01, -1.6D-01, r^2= 1.1D+00
+              MO Center= -5.9D-01,  7.8D-01, -8.0D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.797089   4 O  pz               14     -0.473107   4 O  px        
+    16      0.819364   4 O  pz               15      0.465214   4 O  py        
     11     -0.193931   3 H  s                18     -0.193577   6 H  s         
-    17      0.189696   5 H  s                15     -0.183071   4 O  py        
-    21     -0.154770   7 C  px        
- 
+    17      0.189696   5 H  s                22      0.154219   7 C  py        
+    20      0.102496   7 C  s                23      0.073167   7 C  pz        
+    14     -0.070103   4 O  px               24     -0.059967   8 H  s         
+
  Vector   17  Occ=0.000000D+00  E= 2.311575D-01
-              MO Center= -3.9D-01,  4.0D-02,  1.1D-01, r^2= 1.7D+00
+              MO Center=  7.0D-02,  3.9D-01,  1.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.735574   2 C  py               14      0.518794   4 O  px        
-     3     -0.474922   1 C  px                4     -0.422615   1 C  py        
-     5     -0.380613   1 C  pz               15     -0.267962   4 O  py        
-    16      0.250247   4 O  pz               26      0.232516  10 H  s         
-    24     -0.206142   8 H  s         
- 
+     8      0.744776   2 C  px               15     -0.511247   4 O  py        
+     4      0.500309   1 C  py                3     -0.440612   1 C  px        
+     5     -0.323378   1 C  pz               16      0.271655   4 O  pz        
+    14     -0.261543   4 O  px               26      0.232516  10 H  s         
+    24     -0.206142   8 H  s                 2     -0.145902   1 C  s         
+
  Vector   18  Occ=0.000000D+00  E= 3.106691D-01
-              MO Center= -4.5D-01, -1.6D-01, -4.6D-02, r^2= 1.5D+00
+              MO Center= -1.4D-01,  4.5D-01, -2.2D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.755042   4 O  py               13      0.620568   4 O  s         
-     4      0.554898   1 C  py                7     -0.349303   2 C  s         
-    10      0.336378   2 C  pz                9      0.328351   2 C  py        
-     2     -0.325530   1 C  s                 8      0.312443   2 C  px        
-    24     -0.308798   8 H  s                16      0.283178   4 O  pz        
- 
+    14      0.769586   4 O  px               13      0.620568   4 O  s         
+     3      0.570000   1 C  px                7     -0.349303   2 C  s         
+     8      0.349514   2 C  px                9     -0.333018   2 C  py        
+     2     -0.325530   1 C  s                24     -0.308798   8 H  s         
+    15     -0.295089   4 O  py               10      0.292446   2 C  pz        
+
  Vector   19  Occ=0.000000D+00  E= 3.803588D-01
-              MO Center=  1.2D-01,  1.3D-01,  2.6D-01, r^2= 2.9D+00
+              MO Center=  1.5D-01, -1.3D-01,  2.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11     -0.664904   3 H  s                10      0.608808   2 C  pz        
-    23      0.550986   7 C  pz               25      0.528796   9 H  s         
-    18     -0.511174   6 H  s                 5      0.433367   1 C  pz        
+    11     -0.664904   3 H  s                10      0.627528   2 C  pz        
+    23      0.573789   7 C  pz               25      0.528796   9 H  s         
+    18     -0.511174   6 H  s                 5      0.465871   1 C  pz        
      2      0.356604   1 C  s                26     -0.342466  10 H  s         
-    17      0.335032   5 H  s                 4     -0.292767   1 C  py        
- 
+    17      0.335032   5 H  s                 3     -0.234905   1 C  px        
+
  Vector   20  Occ=0.000000D+00  E= 4.109588D-01
-              MO Center=  5.8D-01,  2.2D-01,  3.9D-02, r^2= 2.3D+00
+              MO Center=  1.9D-01, -5.9D-01,  6.0D-03, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.883107   7 C  px                7      0.834788   2 C  s         
-    17     -0.580406   5 H  s                 8      0.573816   2 C  px        
+    22     -0.878809   7 C  py                7      0.834788   2 C  s         
+    17     -0.580406   5 H  s                 9     -0.571835   2 C  py        
      2      0.456625   1 C  s                11     -0.437811   3 H  s         
-    26     -0.348894  10 H  s                 5     -0.306278   1 C  pz        
+    26     -0.348894  10 H  s                 5     -0.328089   1 C  pz        
     24     -0.262778   8 H  s                20     -0.235426   7 C  s         
- 
- Vector   21  Occ=0.000000D+00  E= 4.370189D-01
-              MO Center= -8.8D-01,  6.7D-01, -2.8D-02, r^2= 2.3D+00
+
+ Vector   21  Occ=0.000000D+00  E= 4.370188D-01
+              MO Center=  7.1D-01,  8.5D-01, -9.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.215241   1 C  s                18     -0.783366   6 H  s         
     17     -0.771828   5 H  s                 7     -0.719494   2 C  s         
-    11      0.373004   3 H  s                21     -0.328414   7 C  px        
-     4      0.302418   1 C  py               20      0.267795   7 C  s         
-    14      0.245515   4 O  px                3     -0.202844   1 C  px        
- 
- Vector   22  Occ=0.000000D+00  E= 4.425217D-01
-              MO Center=  8.4D-03,  2.3D-01,  3.4D-02, r^2= 2.8D+00
+    11      0.373004   3 H  s                22      0.333962   7 C  py        
+     3      0.303150   1 C  px               20      0.267796   7 C  s         
+    15     -0.244855   4 O  py                1     -0.196117   1 C  s         
+
+ Vector   22  Occ=0.000000D+00  E= 4.425216D-01
+              MO Center=  2.3D-01, -1.9D-02,  8.0D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.798781   2 C  s                 3     -0.662041   1 C  px        
-    25     -0.639037   9 H  s                23     -0.565455   7 C  pz        
-    18     -0.549558   6 H  s                11     -0.510277   3 H  s         
-     4      0.359448   1 C  py                8     -0.283861   2 C  px        
-    26      0.276294  10 H  s                22      0.260031   7 C  py        
- 
+     7      0.798781   2 C  s                 4      0.640897   1 C  py        
+    25     -0.639037   9 H  s                23     -0.589638   7 C  pz        
+    18     -0.549558   6 H  s                11     -0.510278   3 H  s         
+     3      0.413855   1 C  px                9      0.279766   2 C  py        
+    26      0.276293  10 H  s                16     -0.222210   4 O  pz        
+
  Vector   23  Occ=0.000000D+00  E= 4.683224D-01
-              MO Center=  1.5D+00,  2.0D-01,  4.7D-02, r^2= 1.6D+00
+              MO Center=  1.4D-01, -1.5D+00,  1.6D-03, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.010541   7 C  py               24     -0.890331   8 H  s         
-    26      0.680557  10 H  s                 9     -0.375055   2 C  py        
-    23      0.349187   7 C  pz                2      0.297149   1 C  s         
+    21      1.041477   7 C  px               24     -0.890330   8 H  s         
+    26      0.680558  10 H  s                 8     -0.375563   2 C  px        
+     2      0.297149   1 C  s                23      0.231865   7 C  pz        
     13     -0.164278   4 O  s                17     -0.160091   5 H  s         
-    20      0.155059   7 C  s         
- 
+    20      0.155057   7 C  s                14     -0.146186   4 O  px        
+
  Vector   24  Occ=0.000000D+00  E= 4.859826D-01
-              MO Center=  1.7D+00,  7.3D-02, -2.5D-01, r^2= 1.9D+00
+              MO Center= -3.1D-02, -1.6D+00, -2.8D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.435602   7 C  s                26     -0.787063  10 H  s         
-    25     -0.710566   9 H  s                24     -0.672093   8 H  s         
-    21      0.373474   7 C  px                7     -0.353474   2 C  s         
+    20      1.435602   7 C  s                26     -0.787062  10 H  s         
+    25     -0.710566   9 H  s                24     -0.672094   8 H  s         
+    22     -0.367923   7 C  py                7     -0.353474   2 C  s         
     17      0.239147   5 H  s                11      0.228712   3 H  s         
-    19     -0.228712   7 C  s                23     -0.158994   7 C  pz        
- 
+    19     -0.228712   7 C  s                23     -0.157966   7 C  pz        
+
  Vector   25  Occ=0.000000D+00  E= 5.466315D-01
-              MO Center= -2.0D-01,  2.5D-01,  1.5D-01, r^2= 2.0D+00
+              MO Center=  2.8D-01,  1.8D-01,  1.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.946375   2 C  px                5      0.724914   1 C  pz        
-    17      0.559401   5 H  s                 4     -0.527129   1 C  py        
-    20     -0.470371   7 C  s                23     -0.470429   7 C  pz        
-     2      0.368497   1 C  s                18     -0.309030   6 H  s         
-     7     -0.296254   2 C  s                26      0.265335  10 H  s         
- 
+     9      0.939891   2 C  py                5     -0.777519   1 C  pz        
+    17     -0.559401   5 H  s                23      0.491398   7 C  pz        
+    20      0.470371   7 C  s                 3      0.449467   1 C  px        
+     2     -0.368497   1 C  s                18      0.309030   6 H  s         
+     7      0.296254   2 C  s                26     -0.265335  10 H  s         
+
  Vector   26  Occ=0.000000D+00  E= 5.682174D-01
-              MO Center= -2.3D-02,  2.2D-01,  2.1D-01, r^2= 2.3D+00
+              MO Center=  2.5D-01,  9.0D-03,  1.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.907062   2 C  pz               11     -0.670571   3 H  s         
-     3      0.660290   1 C  px               18      0.535411   6 H  s         
-    25     -0.460845   9 H  s                23     -0.428411   7 C  pz        
-    21     -0.392687   7 C  px                5     -0.385782   1 C  pz        
-    17     -0.296453   5 H  s                20      0.245885   7 C  s         
- 
+    10      0.925575   2 C  pz               11     -0.670571   3 H  s         
+     4     -0.644011   1 C  py               18      0.535411   6 H  s         
+    25     -0.460845   9 H  s                23     -0.429206   7 C  pz        
+    22      0.396950   7 C  py                5     -0.371806   1 C  pz        
+    17     -0.296453   5 H  s                 3     -0.255858   1 C  px        
+
 
  center of mass
  --------------
- x =  -0.09363142 y =  -0.07222925 z =  -0.00828829
+ x =  -0.06833129 y =   0.09685946 z =   0.00129810
 
  moments of inertia (a.u.)
  ------------------
-          99.813555097785          -7.505678713032          -3.786791443876
-          -7.505678713032         271.609884526384          -3.870407638705
-          -3.786791443876          -3.870407638705         304.037353549283
- 
+         271.516984625276           0.000000000000           0.000000000001
+           0.000000000000          99.409912166667          -0.000000000000
+           0.000000000001          -0.000000000000         304.533896381510
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
- 
-     1   1 0 0      0.237574      0.118787      0.118787     -0.000000
-     1   0 1 0      0.408150      0.204075      0.204075      0.000000
-     1   0 0 1      0.160837      0.080418      0.080418      0.000000
- 
-     2   2 0 0    -16.922967    -81.422102    -81.422102    145.921237
-     2   1 1 0     -1.049255     -0.524616     -0.524616     -0.000023
-     2   1 0 1     -0.275586     -0.137803     -0.137803      0.000019
-     2   0 2 0    -18.006962    -29.090569    -29.090569     40.174177
-     2   0 1 1     -0.581286     -0.290648     -0.290648      0.000011
-     2   0 0 2    -16.763299    -21.487226    -21.487226     26.211153
- 
-  int_init: cando_txs set to always be  F
+
+     1   1 0 0      0.412354      0.206177      0.206177      0.000000
+     1   0 1 0     -0.258353     -0.129176     -0.129176     -0.000000
+     1   0 0 1      0.110061      0.055031      0.055031     -0.000000
+
+     2   2 0 0    -18.020602    -29.119854    -29.119854     40.219106
+     2   1 1 0      1.129921     -1.873046     -1.873046      4.876014
+     2   1 0 1     -0.403333      0.546108      0.546108     -1.495550
+     2   0 2 0    -17.028791    -81.350453    -81.350453    145.672115
+     2   0 1 1      0.169371     -0.799899     -0.799899      1.769169
+     2   0 0 2    -16.643833    -21.529589    -21.529589     26.415346
+
+
+ Parallel integral file used       3 records with       0 large values
+
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
+
+
                                dmo_tddft_cd_velocity
- 
- 
+
+
             General Information
             -------------------
-           No. of orbitals :    52
-            Alpha orbitals :    26
-             Beta orbitals :    26
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    26
+           No. of orbitals :      52
+            Alpha orbitals :      26
+             Beta orbitals :      26
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      26
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-10
- 
+         Schwarz screening :  0.10D-10
+
               XC Information
               --------------
                   B3LYP Method XC Potential
@@ -802,32 +832,32 @@ task tddft energy
              Becke 1988 Exchange Functional   0.72 non-local
        Lee-Yang-Parr Correlation Functional   0.81          
            VWN I RPA Correlation Functional   0.19 local    
- 
+
              TDDFT Information
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-              No. of roots :     1
-          Max subspacesize :  4200
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      32
+           Alpha electrons :      16
+            Beta electrons :      16
+              No. of roots :       1
+          Max subspacesize :    4200
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Optimal
-        Davidson threshold : 0.10D-05
- 
+        Davidson threshold :  0.10D-05
+
             Memory Information
             ------------------
-          Available GA space size is          52428124 doubles
-          Available MA space size is          26213884 doubles
+          Available GA space size is         485799344 doubles
+          Available MA space size is         566765060 doubles
           Length of a trial vector is          160
           Algorithm : Incore multiple tensor contraction
           Estimated peak GA usage is           2696432 doubles
           Estimated peak MA usage is               800 doubles
- 
+
     1 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
@@ -840,75 +870,88 @@ task tddft energy
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1      1       0     0.26E-01   0.10+100        1.1
-    2      3       0     0.93E-02   0.15E-02        1.5
-    3      5       0     0.29E-02   0.48E-04        1.5
-    4      7       0     0.14E-02   0.48E-05        1.5
-    5      9       0     0.46E-03   0.88E-06        1.5
-    6     11       0     0.13E-03   0.98E-07        1.5
-    7     13       0     0.31E-04   0.86E-08        1.5
-    8     15       0     0.13E-04   0.23E-09        1.5
-    9     17       0     0.31E-05   0.20E-10        1.5
-   10     19       1     0.47E-06   0.19E-11        1.5
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    1      1       0     0.26E-01   0.10+100        1.2
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    2      3       0     0.93E-02   0.15E-02        1.6
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    3      5       0     0.29E-02   0.48E-04        1.6
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    4      7       0     0.14E-02   0.48E-05        1.6
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    5      9       0     0.46E-03   0.88E-06        1.6
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    6     11       0     0.13E-03   0.98E-07        1.6
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    7     13       0     0.31E-04   0.86E-08        1.7
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    8     15       0     0.13E-04   0.23E-09        1.8
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+    9     17       0     0.31E-05   0.20E-10        1.6
+  fock_xcd3d: ctype                     2
+  fock_xcd3d: ctype                     2
+   10     19       1     0.47E-06   0.19E-11        1.6
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state a        -190.645937913551 a.u.
- 
+
+  Ground state a        -190.645937913349 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.309531795 a.u.                8.4228 eV 
+  Root   1 singlet a              0.309531770 a.u.                8.4228 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.02712   Y  0.00013   Z  0.00431
-     Transition Moments   XX -0.13921  XY  0.08588  XZ  0.12048
-     Transition Moments   YY  0.03454  YZ -0.08784  ZZ  0.13197
-     Dipole Oscillator Strength                         0.00016
- 
+     Transition Moments    X  0.00063   Y  0.02718   Z -0.00388
+     Transition Moments   XX -0.00668  XY  0.10449  XZ  0.08113
+     Transition Moments   YY  0.12673  YZ  0.11042  ZZ -0.14735
+     Dipole Oscillator Strength                    0.0001555858
+     Electric Quadrupole                           0.0000000077
+     Magnetic Dipole                               0.0000013129
+     Total Oscillator Strength                     0.0001569064
+
      Electric Transition Dipole:
-            X    0.0271175   Y   0.0001305   Z   0.0043123
+            X    0.0006282   Y   0.0271753   Z  -0.0038837
      Magnetic Transition Dipole (Length):
-            X    0.1037395   Y   0.3006937   Z   0.1352845
+            X   -0.3089557   Y   0.1194547   Z  -0.0987796
      Magnetic Transition Dipole * 1/c :
-            X    0.0007570   Y   0.0021943   Z   0.0009872
-     Rotatory Strength (1E-40 esu**2cm**2):            1.6198056
- 
+            X   -0.0022546   Y   0.0008717   Z  -0.0007208
+     Rotatory Strength (1E-40 esu**2cm**2):            1.6198068
+
      Electric Transition Dipole (velocity representation):
-            X    0.0133995   Y   0.0015458   Z   0.0070198
+            X   -0.0017113   Y   0.0135876   Z  -0.0066077
      Oscillator Strength (velocity repr.) :            0.0000477
      Oscillator Strength (mixed repr.   ) :            0.0000813
-     Rotatory Strength   (velocity repr.) :            1.3222052
- 
-     Occ.   16  a   ---  Virt.   17  a   -0.99717 X
- 
+     Rotatory Strength   (velocity repr.) :            1.3222002
+
+     Occ.   16  a   ---  Virt.   17  a    0.99717 X
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -190.645937913551
-        Excitation energy =      0.309531794759
-     Excited state energy =   -190.336406118792
- 
+      Ground state energy =   -190.645937913349
+        Excitation energy =      0.309531770494
+     Excited state energy =   -190.336406142855
+
+  stored tddft:energy   -190.33640614285483     
+
+ Task  times  cpu:       19.4s     wall:       19.4s
+
 
- Task  times  cpu:       18.3s     wall:       18.3s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  687      687     3.89e+05 9600     3.05e+05  107        0     1540     
-number of processes/call 1.01e+00 1.21e+00 1.08e+00 0.00e+00 0.00e+00
-bytes total:             3.07e+07 2.68e+06 2.12e+07 2.70e+03 0.00e+00 1.23e+04
-bytes remote:            4.45e+05 2.70e+05 6.57e+06 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 8146400 bytes
- 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -917,45 +960,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        17	        51
+	maximum number of blocks	        21	        53
 	current total bytes		         0	         0
-	maximum total bytes		   6788368	  22511896
-	maximum total K-bytes		      6789	     22512
+	maximum total bytes		   6207424	  22511880
+	maximum total K-bytes		      6208	     22512
 	maximum total M-bytes		         7	        23
- 
- 
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       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,
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       18.3s     wall:       18.4s
+ Total times  cpu:       19.4s     wall:       19.4s
diff --git a/QA/tests/gw_symmetry/gw_symmetry.nw b/QA/tests/gw_symmetry/gw_symmetry.nw
new file mode 100644
index 0000000000..b4d52504b3
--- /dev/null
+++ b/QA/tests/gw_symmetry/gw_symmetry.nw
@@ -0,0 +1,42 @@
+title "GW Methane Td"
+start
+echo
+
+memory 2000 mb
+
+ geometry units au
+   c   0.0000000      0.0000000      0.0000000
+   h   1.1828637      1.1828637      1.1828637
+   symmetry group Td
+ end
+
+basis "ao basis" bse spherical
+ * library cc-pvtz
+end
+
+basis "ri basis" bse spherical
+ * library cc-pvtz-rifit
+end
+
+
+dft
+ direct
+ grid nodisk
+ tolerances acccoul 12
+ noprint "final vectors analysis"
+ xc pbe96
+end
+
+gw
+ states alpha occ 1
+end
+
+task dft gw
+
+
+dft
+ sym off
+end
+
+task dft gw
+
diff --git a/QA/tests/gw_symmetry/gw_symmetry.out b/QA/tests/gw_symmetry/gw_symmetry.out
new file mode 100644
index 0000000000..edeccd0dc5
--- /dev/null
+++ b/QA/tests/gw_symmetry/gw_symmetry.out
@@ -0,0 +1,1005 @@
+ argument  1 = gw_symmetry.nw
+  NWChem w/ OpenMP: maximum threads =    8
+
+
+
+============================== echo of input deck ==============================
+title "GW Methane Td"
+start
+echo
+
+memory 2000 mb
+
+ geometry units au
+   c   0.0000000      0.0000000      0.0000000
+   h   1.1828637      1.1828637      1.1828637
+   symmetry group Td
+ end
+
+basis "ao basis" bse spherical
+ * library cc-pvtz
+end
+
+basis "ri basis" bse spherical
+ * library cc-pvtz-rifit
+end
+
+
+dft
+ direct
+ grid nodisk
+ tolerances acccoul 12
+ noprint "final vectors analysis"
+ xc pbe96
+end
+
+gw
+ states alpha occ 1
+end
+
+task dft gw
+
+
+dft
+ sym off
+end
+
+task dft gw
+
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE41476
+    program         = nwchem
+    date            = Wed Jul 12 13:50:26 2023
+
+    compiled        = Wed_Jul_12_13:50:03_2023
+    source          = /Users/meji656/Sources/nwchem_bse
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4850-g011c901253
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = gw_symmetry.nw
+    prefix          = gw_symmetry.
+    data base       = ./gw_symmetry.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   65535996 doubles =    500.0 Mbytes
+    stack    =   65536001 doubles =    500.0 Mbytes
+    global   =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)
+    total    =  262143997 doubles =   2000.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                                   GW Methane Td
+                                   -------------
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+
+          ------
+          auto-z
+          ------
+  Looking for out-of-plane bends
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 c                    6.0000     0.00000000     0.00000000     0.00000000
+    2 h                    1.0000     1.18286370     1.18286370     1.18286370
+    3 h                    1.0000    -1.18286370    -1.18286370     1.18286370
+    4 h                    1.0000    -1.18286370     1.18286370    -1.18286370
+    5 h                    1.0000     1.18286370    -1.18286370    -1.18286370
+
+      Atomic Mass 
+      ----------- 
+
+      c                 12.000000
+      h                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)      13.5076651723
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name              Td       
+ Group number             42
+ Group order              24
+ No. of unique centers     2
+
+      Symmetry unique atoms
+
+     1    2
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.08417
+    2 Stretch                  1     3                       1.08417
+    3 Stretch                  1     4                       1.08417
+    4 Stretch                  1     5                       1.08417
+    5 Bend                     2     1     3               109.47122
+    6 Bend                     2     1     4               109.47122
+    7 Bend                     2     1     5               109.47122
+    8 Bend                     3     1     4               109.47122
+    9 Bend                     3     1     5               109.47122
+   10 Bend                     4     1     5               109.47122
+
+
+            XYZ format geometry
+            -------------------
+     5
+ geometry
+ c                     0.00000000     0.00000000     0.00000000
+ h                     0.62594456     0.62594456     0.62594456
+ h                    -0.62594456    -0.62594456     0.62594456
+ h                    -0.62594456     0.62594456    -0.62594456
+ h                     0.62594456    -0.62594456    -0.62594456
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |       a.u.
+ ------------------------------------------------------------------------------
+    2 h                |   1 c                |     2.04878  |     2.04878
+    3 h                |   1 c                |     2.04878  |     2.04878
+    4 h                |   1 c                |     2.04878  |     2.04878
+    5 h                |   1 c                |     2.04878  |     2.04878
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 h                |   1 c                |   3 h                |   109.47
+    2 h                |   1 c                |   4 h                |   109.47
+    2 h                |   1 c                |   5 h                |   109.47
+    3 h                |   1 c                |   4 h                |   109.47
+    3 h                |   1 c                |   5 h                |   109.47
+    4 h                |   1 c                |   5 h                |   109.47
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          6
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                          cc-pvtz                   on all atoms 
+
+
+
+
+ Summary of "ri basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                       cc-pvtz-rifit                on all atoms 
+
+
+
+                                 NWChem GW Module
+                                 ----------------
+
+
+                                   GW Methane Td
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                   GW Methane Td
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  c (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  8.23600000E+03  0.000531
+  1 S  1.23500000E+03  0.004108
+  1 S  2.80800000E+02  0.021087
+  1 S  7.92700000E+01  0.081853
+  1 S  2.55900000E+01  0.234817
+  1 S  8.99700000E+00  0.434401
+  1 S  3.31900000E+00  0.346129
+  1 S  3.64300000E-01 -0.008983
+
+  2 S  9.05900000E-01  1.000000
+
+  3 S  8.23600000E+03 -0.000113
+  3 S  1.23500000E+03 -0.000878
+  3 S  2.80800000E+02 -0.004540
+  3 S  7.92700000E+01 -0.018133
+  3 S  2.55900000E+01 -0.055760
+  3 S  8.99700000E+00 -0.126895
+  3 S  3.31900000E+00 -0.170352
+  3 S  3.64300000E-01  0.598684
+
+  4 S  1.28500000E-01  1.000000
+
+  5 P  1.87100000E+01  0.014031
+  5 P  4.13300000E+00  0.086866
+  5 P  1.20000000E+00  0.290216
+
+  6 P  3.82700000E-01  1.000000
+
+  7 P  1.20900000E-01  1.000000
+
+  8 D  1.09700000E+00  1.000000
+
+  9 D  3.18000000E-01  1.000000
+
+ 10 F  7.61000000E-01  1.000000
+
+  h (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.38700000E+01  0.006068
+  1 S  5.09500000E+00  0.045308
+  1 S  1.15900000E+00  0.202822
+
+  2 S  3.25800000E-01  1.000000
+
+  3 S  1.02700000E-01  1.000000
+
+  4 P  1.40700000E+00  1.000000
+
+  5 P  3.88000000E-01  1.000000
+
+  6 D  1.05700000E+00  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ c                          cc-pvtz                 10       30   4s3p2d1f
+ h                          cc-pvtz                  6       14   3s2p1d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ c                          cc-pvtz                 10       30   4s3p2d1f
+ h                          cc-pvtz                  6       14   3s2p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         11
+        a2          0
+        e          12
+        t1         15
+        t2         48
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     5
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    86
+                     number of shells:    34
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        PBE96 Method XC Functional
+          PerdewBurkeErnzerhof Exchange Functional  1.000          
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+           PerdewBurkeErnz. Correlation Functional  1.000 non-local
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          c                   0.70       49           6.0       434
+          h                   0.35       45           7.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    94
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-12
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.66973321
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -40.267243
+ 1-e energy   =     -78.381769
+ 2-e energy   =      24.606861
+ HOMO         =      -0.524977
+ LUMO         =       0.083171
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 e           4 t1          5 t2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 t2          4 t2          5 t2      
+     6 a1          7 t2          8 t2          9 t2         10 t2      
+    11 t2         12 t2         13 a1         14 t2         15 t2      
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./gw_symmetry.movecs
+   Time after variat. SCF:      0.3
+   Time prior to 1st pass:      0.3
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       65.53            65532636
+          Stack Space remaining (MW):       65.54            65535396
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -40.4526766257 -5.40D+01  2.73D-03  1.58D-01     0.6
+ d= 0,ls=0.0,diis     2    -40.4605212533 -7.84D-03  1.18D-03  2.13D-02     0.8
+ d= 0,ls=0.0,diis     3    -40.4604458885  7.54D-05  6.05D-04  2.16D-02     1.1
+ d= 0,ls=0.0,diis     4    -40.4630635417 -2.62D-03  2.24D-05  6.66D-06     1.3
+ d= 0,ls=0.0,diis     5    -40.4630646869 -1.15D-06  2.13D-06  1.39D-07     1.6
+ d= 0,ls=0.0,diis     6    -40.4630647071 -2.03D-08  7.01D-08  1.45D-10     1.9
+
+
+         Total DFT energy =      -40.463064707119
+      One electron energy =      -79.987919842739
+           Coulomb energy =       32.854590174254
+    Exchange-Corr. energy =       -6.837400210970
+ Nuclear repulsion energy =       13.507665172336
+
+ Numeric. integr. density =       10.000008758007
+
+     Total iterative time =      1.5s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          11.280920087173           0.000000000000           0.000000000000
+           0.000000000000          11.280920087173           0.000000000000
+           0.000000000000           0.000000000000          11.280920087173
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+
+     2   2 0 0     -6.283208     -5.939937     -5.939937      5.596666
+     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     -6.283208     -5.939937     -5.939937      5.596666
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -6.283208     -5.939937     -5.939937      5.596666
+
+  
+                             ***********************
+                             ***        GW       ***
+                             ***********************
+  
+                      Basis "ri basis" -> "ri basis" (spherical)
+                      -----
+  c (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.80556612E+02  1.000000
+
+  2 S  6.02302472E+01  1.000000
+
+  3 S  2.21166508E+01  1.000000
+
+  4 S  6.86209329E+00  1.000000
+
+  5 S  1.56225495E+00  1.000000
+
+  6 S  9.12450455E-01  1.000000
+
+  7 S  5.02749170E-01  1.000000
+
+  8 S  2.15823487E-01  1.000000
+
+  9 P  2.42318652E+01  1.000000
+
+ 10 P  6.47645142E+00  1.000000
+
+ 11 P  2.12908847E+00  1.000000
+
+ 12 P  1.03756397E+00  1.000000
+
+ 13 P  5.49412750E-01  1.000000
+
+ 14 P  2.81526522E-01  1.000000
+
+ 15 D  9.71898108E+00  1.000000
+
+ 16 D  3.03514750E+00  1.000000
+
+ 17 D  1.46777376E+00  1.000000
+
+ 18 D  5.73708279E-01  1.000000
+
+ 19 D  2.90555897E-01  1.000000
+
+ 20 F  2.27562013E+00  1.000000
+
+ 21 F  1.19688989E+00  1.000000
+
+ 22 F  5.41574872E-01  1.000000
+
+ 23 G  1.21661016E+00  1.000000
+
+  h (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  8.51282759E+00  1.000000
+
+  2 S  1.87308912E+00  1.000000
+
+  3 S  5.26184269E-01  1.000000
+
+  4 S  2.89739899E-01  1.000000
+
+  5 P  2.37254916E+00  1.000000
+
+  6 P  1.18040845E+00  1.000000
+
+  7 P  6.03822042E-01  1.000000
+
+  8 D  1.80963732E+00  1.000000
+
+  9 D  1.14397261E+00  1.000000
+
+ 10 F  1.80630606E+00  1.000000
+
+
+
+ Summary of "ri basis" -> "ri basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ c                       cc-pvtz-rifit              23       81   8s6p5d3f1g
+ h                       cc-pvtz-rifit              10       30   4s3p2d1f
+
+
+
+                 Memory Information
+                 ------------------
+          Available GA per process is           999.9 MBs
+          Available stack per process is        500.0 MBs
+          Available heap per process is         499.9 MBs
+
+          Peak memory in Initialization
+              Peak GA per process is                  1.1 MBs
+              Peak stack per process is               0.1 MBs
+              Peak heap per process is                1.2 MBs
+              Memory not in MA per process            0.0 MBs
+
+          Peak memory in AFF Calculation
+              Peak GA per process is                  2.5 MBs
+              Peak stack per process is               1.3 MBs
+              Peak heap per process is                0.0 MBs
+              Memory not in MA per process            1.3 MBs
+
+          Computing 2-center integrals
+          Computing Inverse Cholesky factor
+          Computing 3-center integrals
+   Transform ERIs
+   Distribute ERIs
+   Read inverse
+   Orthogonalize ERIs
+          Computing V_xc ... 
+          Computing Sigma_x
+          Computing RPA polarizability
+          Solving quasiparticle equations
+
+                  Alpha Orbitals
+          State     Energy (eV)     Error (eV)
+          -----------------------------------
+@GW         5        -13.866           0.000
+
+   Applying  -4.4168 eV scissor-shift to rest of particle states
+
+
+     GW Timing Statistics
+   ------------------------
+   Init.   :          0.1s
+     ERIs  :          0.3s
+     Distr.:          0.0s
+     Vxc   :          0.2s
+   Sigma_x :          0.0s
+   RPA     :          0.0s
+   Wmn     :          0.0s
+   Sigma_c :          0.0s
+   GW total:          0.5s
+
+
+ Task  times  cpu:        2.4s     wall:        2.4s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem GW Module
+                                 ----------------
+
+
+                                   GW Methane Td
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                   GW Methane Td
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ c                          cc-pvtz                 10       30   4s3p2d1f
+ h                          cc-pvtz                  6       14   3s2p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         11
+        a2          0
+        e          12
+        t1         15
+        t2         48
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     5
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    86
+                     number of shells:    34
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        PBE96 Method XC Functional
+          PerdewBurkeErnzerhof Exchange Functional  1.000          
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+           PerdewBurkeErnz. Correlation Functional  1.000 non-local
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          c                   0.70       49           6.0       434
+          h                   0.35       45           7.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   229
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-12
+
+
+ Loading old vectors from job with title :
+
+GW Methane Td
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 e           4 t1          5 t2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 t2          4 t2          5 t2      
+     6 a1          7 t2          8 t2          9 t2         10 t2      
+    11 t2         12 t2         13 t2         14 t2         15 t2      
+
+   Time after variat. SCF:      2.5
+   Time prior to 1st pass:      2.5
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       65.53            65532636
+          Stack Space remaining (MW):       65.54            65535396
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -40.4630647077 -5.40D+01  1.34D-08  1.68D-12     3.5
+ d= 0,ls=0.0,diis     2    -40.4630647077 -2.15D-12  7.98D-09  3.73D-12     4.4
+
+
+         Total DFT energy =      -40.463064707739
+      One electron energy =      -79.987938823681
+           Coulomb energy =       32.854611046058
+    Exchange-Corr. energy =       -6.837402102452
+ Nuclear repulsion energy =       13.507665172336
+
+ Numeric. integr. density =       10.000008760592
+
+     Total iterative time =      1.9s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          11.280920087173           0.000000000000           0.000000000000
+           0.000000000000          11.280920087173           0.000000000000
+           0.000000000000           0.000000000000          11.280920087173
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+
+     2   2 0 0     -6.283210     -5.939938     -5.939938      5.596666
+     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     -6.283210     -5.939938     -5.939938      5.596666
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -6.283210     -5.939938     -5.939938      5.596666
+
+  
+                             ***********************
+                             ***        GW       ***
+                             ***********************
+  
+
+                 Memory Information
+                 ------------------
+          Available GA per process is           999.9 MBs
+          Available stack per process is        500.0 MBs
+          Available heap per process is         499.9 MBs
+
+          Peak memory in Initialization
+              Peak GA per process is                  1.1 MBs
+              Peak stack per process is               0.1 MBs
+              Peak heap per process is                1.2 MBs
+              Memory not in MA per process            0.0 MBs
+
+          Peak memory in AFF Calculation
+              Peak GA per process is                  2.5 MBs
+              Peak stack per process is               1.3 MBs
+              Peak heap per process is                0.0 MBs
+              Memory not in MA per process            1.3 MBs
+
+          Computing 2-center integrals
+          Computing Inverse Cholesky factor
+          Computing 3-center integrals
+   Transform ERIs
+   Distribute ERIs
+   Read inverse
+   Orthogonalize ERIs
+          Computing V_xc ... 
+          Computing Sigma_x
+          Computing RPA polarizability
+          Solving quasiparticle equations
+
+                  Alpha Orbitals
+          State     Energy (eV)     Error (eV)
+          -----------------------------------
+@GW         5        -13.866           0.000
+
+   Applying  -4.4168 eV scissor-shift to rest of particle states
+
+
+     GW Timing Statistics
+   ------------------------
+   Init.   :          0.0s
+     ERIs  :          0.2s
+     Distr.:          0.0s
+     Vxc   :          0.5s
+   Sigma_x :          0.0s
+   RPA     :          0.0s
+   Wmn     :          0.0s
+   Sigma_c :          0.0s
+   GW total:          0.8s
+
+
+ Task  times  cpu:        2.8s     wall:        2.8s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        29	        62
+	current total bytes		         0	         0
+	maximum total bytes		  32636240	  32078504
+	maximum total K-bytes		     32637	     32079
+	maximum total M-bytes		        33	        33
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:        5.2s     wall:        5.2s
diff --git a/QA/tests/h2o2_fde/h2o2_fde.nw b/QA/tests/h2o2_fde/h2o2_fde.nw
index 6879ca7166..9160acb509 100644
--- a/QA/tests/h2o2_fde/h2o2_fde.nw
+++ b/QA/tests/h2o2_fde/h2o2_fde.nw
@@ -1,7 +1,6 @@
 start dimer
   title "Water dimer DFT using fragment initial guess"
-  geometry print nocenter noautoz dimer
-  symmetry c1 tol 0.0
+  geometry print nocenter noautoz noautosym dimer
     O   -0.595   1.165  -0.048 
     H    0.110   1.812  -0.170 
     H   -1.452   1.598  -0.154 
@@ -9,14 +8,12 @@ start dimer
     H    0.175  -2.013   0.348
     H    0.177  -0.480   0.010
   end
-  geometry print nocenter noautoz h2o1 
-  symmetry c1 tol 0.0
+  geometry print nocenter noautoz noautosym h2o1 
     O   -0.595   1.165  -0.048
     H    0.110   1.812  -0.170
     H   -1.452   1.598  -0.154
   end
-  geometry print nocenter noautoz h2o2 
-  symmetry c1 tol 0.0
+  geometry print nocenter noautoz noautosym h2o2 
     O    0.724  -1.284   0.034
     H    0.175  -2.013   0.348
     H    0.177  -0.480   0.010
@@ -27,19 +24,26 @@ start dimer
   end
 
   set dft:no_prune true
+  dft
+   sym off
+   adapt off
+   grid xfine
+   tolerances tight
+   convergence energy 1d-9
+  end
 
   set geometry h2o1
-  dft; vectors input atomic output h2o1.movecs; grid xfine; tolerances tight; end
+  dft; vectors input atomic output h2o1.movecs;  end
   task dft
 
   set geometry h2o2
-  dft; vectors input atomic output h2o2.movecs; grid xfine; tolerances tight; end
+  dft; vectors input atomic output h2o2.movecs;  end
   task dft
 
   set geometry dimer
   dft
   vectors input fragment h2o1.movecs h2o2.movecs \
-          output dimer.movecs; tolerances tight; grid xfine;
+          output dimer.movecs; 
   end
   task dft
 
@@ -53,23 +57,23 @@ start dimer
   # Spin-paired Thomas Fermi
   set geometry h2o1
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft;  end
   task dft
 
   # Spin-unpaired 
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft;  end
   task dft
 
   # Spin-paired von Weisacker
   set geometry h2o1
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft; end
   task dft
 
   # Spin-unpaired 
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft; end
   task dft
 
   unset dft:frozemb
diff --git a/QA/tests/h2o2_fde/h2o2_fde.out b/QA/tests/h2o2_fde/h2o2_fde.out
index 9fa08421a7..647793e636 100644
--- a/QA/tests/h2o2_fde/h2o2_fde.out
+++ b/QA/tests/h2o2_fde/h2o2_fde.out
@@ -1,17 +1,17 @@
- argument  1 = h2o2_fde.nw
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/h2o2_fde/h2o2_fde.nw
                                          
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2013
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -36,16 +36,17 @@
            Job information
            ---------------
 
-    hostname        = klb224.chem.ucl.ac.uk
-    program         = ../../bin/LINUX64/./nwchem
-    date            = Fri Sep 25 14:32:23 2015
+    hostname        = WD86392
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Tue Dec 13 16:33:28 2022
 
-    compiled        = Thu_Sep_24_15:04:50_2015
-    source          = /home/andrew/Programs/nwchem-dev-new-build
-    nwchem branch   = Development
-    nwchem revision = 27554
-    ga revision     = 10584
-    input           = h2o2_fde.nw
+    compiled        = Tue_Dec_13_16:19:45_2022
+    source          = /Users/edo/nwchem/nwchem
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-127-g68c4e2d3da
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem/QA/tests/h2o2_fde/h2o2_fde.nw
     prefix          = dimer.
     data base       = ./dimer.db
     status          = startup
@@ -57,10 +58,10 @@
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428797 doubles =    400.0 Mbytes
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -84,9 +85,6 @@
  Scaling coordinates for geometry "dimer" by  1.889725989
  (inverse scale =  0.529177249)
 
- Turning off AUTOSYM since
- SYMMETRY directive was detected!
-
 
 
                               Geometry "dimer" -> ""
@@ -150,9 +148,6 @@
  Scaling coordinates for geometry "h2o1" by  1.889725989
  (inverse scale =  0.529177249)
 
- Turning off AUTOSYM since
- SYMMETRY directive was detected!
-
 
 
                             Geometry "h2o1" -> "     "
@@ -210,9 +205,6 @@
  Scaling coordinates for geometry "h2o2" by  1.889725989
  (inverse scale =  0.529177249)
 
- Turning off AUTOSYM since
- SYMMETRY directive was detected!
-
 
 
                              Geometry "h2o2" -> "    "
@@ -324,6 +316,10 @@
 
 
   Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
 
             General Information
             -------------------
@@ -336,12 +332,12 @@
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    13
                      number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -366,23 +362,23 @@
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-10
 
 
       Superposition of Atomic Density Guess
@@ -399,49 +395,39 @@
  HOMO         =      -0.435169
  LUMO         =       0.159488
 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o1.movecs
    Time after variat. SCF:      0.1
    Time prior to 1st pass:      0.1
 
- #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./dimer.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 202524
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
  Grid_pts file          = ./dimer.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     41        Max. recs in file   =   1080044
+ Max. records in memory =     41        Max. recs in file   = 253312716
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.47            12471112
-          Stack Space remaining (MW):       13.11            13106972
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26214172
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.3710549263 -8.45D+01  6.15D-02  4.91D-01     0.3
- d= 0,ls=0.0,diis     2    -75.3562986220  1.48D-02  3.64D-02  5.83D-01     0.4
- d= 0,ls=0.0,diis     3    -75.4054300477 -4.91D-02  5.23D-03  3.66D-02     0.5
- d= 0,ls=0.0,diis     4    -75.4082557504 -2.83D-03  8.29D-04  1.99D-04     0.6
- d= 0,ls=0.0,diis     5    -75.4082798616 -2.41D-05  9.43D-06  8.63D-08     0.7
- d= 0,ls=0.0,diis     6    -75.4082798691 -7.50D-09  1.25D-06  2.28D-09     0.8
+ d= 0,ls=0.0,diis     1    -75.3710549078 -8.45D+01  6.15D-02  4.91D-01     0.1
+ d= 0,ls=0.0,diis     2    -75.3562986007  1.48D-02  3.64D-02  5.83D-01     0.2
+ d= 0,ls=0.0,diis     3    -75.4054300290 -4.91D-02  5.23D-03  3.66D-02     0.2
+ d= 0,ls=0.0,diis     4    -75.4082557317 -2.83D-03  8.29D-04  1.99D-04     0.3
+ d= 0,ls=0.0,diis     5    -75.4082798428 -2.41D-05  9.43D-06  8.63D-08     0.3
+ d= 0,ls=0.0,diis     6    -75.4082798503 -7.50D-09  1.25D-06  2.28D-09     0.3
+ d= 0,ls=0.0,diis     7    -75.4082798505 -1.70D-10  2.29D-07  2.03D-11     0.4
 
 
-         Total DFT energy =      -75.408279869055
-      One electron energy =     -122.589597834519
-           Coulomb energy =       46.857372856184
-    Exchange-Corr. energy =       -8.782689988342
+         Total DFT energy =      -75.408279850459
+      One electron energy =     -122.589675198373
+           Coulomb energy =       46.857460515028
+    Exchange-Corr. energy =       -8.782700264736
  Nuclear repulsion energy =        9.106635097621
 
- Numeric. integr. density =       10.000000019323
+ Numeric. integr. density =        9.999999999955
 
-     Total iterative time =      0.6s
+     Total iterative time =      0.3s
 
 
 
@@ -452,100 +438,118 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981121  1 O  s          
+     1      0.981121  1 O  s                  2      0.107724  1 O  s          
+     6     -0.044044  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.834998D-01
+ Vector    2  Occ=2.000000D+00  E=-8.835007D-01
               MO Center= -6.3D-01,  1.4D+00, -9.7D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.669435  1 O  s                  1     -0.225048  1 O  s          
-     2      0.208870  1 O  s          
+     2      0.208870  1 O  s                 10      0.126271  2 H  s          
+    12      0.125699  3 H  s                  4      0.124921  1 O  py         
+     8      0.116801  1 O  py                11      0.033790  2 H  s          
+    13      0.033807  3 H  s                  5     -0.026364  1 O  pz         
 
- Vector    3  Occ=2.000000D+00  E=-4.572191D-01
+ Vector    3  Occ=2.000000D+00  E=-4.572197D-01
               MO Center= -6.3D-01,  1.4D+00, -9.3D-02, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.409813  1 O  px                 7      0.333514  1 O  px         
-    10      0.232700  2 H  s                 12     -0.232595  3 H  s          
+    10      0.232700  2 H  s                 12     -0.232594  3 H  s          
     11      0.200527  2 H  s                 13     -0.200968  3 H  s          
+     4      0.056381  1 O  py                 8      0.045736  1 O  py         
 
- Vector    4  Occ=2.000000D+00  E=-2.468651D-01
+ Vector    4  Occ=2.000000D+00  E=-2.468658D-01
               MO Center= -5.8D-01,  1.0D+00, -2.0D-02, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.482223  1 O  s                  8     -0.475611  1 O  py         
-     4     -0.430083  1 O  py         
+     4     -0.430083  1 O  py                11     -0.122696  2 H  s          
+    13     -0.123047  3 H  s                 10     -0.117354  2 H  s          
+    12     -0.117320  3 H  s                  1     -0.107851  1 O  s          
+     9      0.100398  1 O  pz                 5      0.090786  1 O  pz         
 
- Vector    5  Occ=2.000000D+00  E=-1.873203D-01
-              MO Center= -5.9D-01,  1.2D+00, -4.8D-02, r^2= 5.3D-01
+ Vector    5  Occ=2.000000D+00  E=-1.873211D-01
+              MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.615179  1 O  pz                 5      0.513972  1 O  pz         
+     8      0.128284  1 O  py                 4      0.107180  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 7.312890D-02
+ Vector    6  Occ=0.000000D+00  E= 7.312840D-02
               MO Center= -6.8D-01,  1.8D+00, -1.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.004265  1 O  s                 13     -0.819814  3 H  s          
-    11     -0.814764  2 H  s                  8      0.423270  1 O  py         
-     4      0.250745  1 O  py         
+     6      1.004265  1 O  s                 13     -0.819811  3 H  s          
+    11     -0.814766  2 H  s                  8      0.423269  1 O  py         
+     4      0.250745  1 O  py                 1     -0.116459  1 O  s          
+    12     -0.103870  3 H  s                 10     -0.102917  2 H  s          
+     9     -0.089391  1 O  pz                 2      0.067085  1 O  s          
 
- Vector    7  Occ=0.000000D+00  E= 1.642277D-01
+ Vector    7  Occ=0.000000D+00  E= 1.642272D-01
               MO Center= -6.6D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.070593  2 H  s                 13     -1.063993  3 H  s          
+    11      1.070591  2 H  s                 13     -1.063995  3 H  s          
      7     -0.725108  1 O  px                 3     -0.378692  1 O  px         
+     8     -0.100940  1 O  py                10      0.096672  2 H  s          
+    12     -0.096686  3 H  s                  4     -0.052697  1 O  py         
 
- Vector    8  Occ=0.000000D+00  E= 9.176395D-01
+ Vector    8  Occ=0.000000D+00  E= 9.176391D-01
               MO Center= -6.8D-01,  1.6D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.976105  3 H  s                 10      0.936424  2 H  s          
-    13      0.798533  3 H  s                 11     -0.773113  2 H  s          
-     7     -0.303496  1 O  px                 3     -0.232291  1 O  px         
+    12     -0.976089  3 H  s                 10      0.936441  2 H  s          
+    13      0.798524  3 H  s                 11     -0.773123  2 H  s          
+     7     -0.303495  1 O  px                 3     -0.232290  1 O  px         
+     8     -0.039257  1 O  py                 4     -0.025774  1 O  py         
 
- Vector    9  Occ=0.000000D+00  E= 9.416420D-01
+ Vector    9  Occ=0.000000D+00  E= 9.416415D-01
               MO Center= -6.4D-01,  1.7D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.971989  2 H  s                 12      0.930402  3 H  s          
-    11     -0.577406  2 H  s                 13     -0.546259  3 H  s          
-     4     -0.285304  1 O  py                 8     -0.171880  1 O  py         
+    10      0.971973  2 H  s                 12      0.930420  3 H  s          
+    11     -0.577392  2 H  s                 13     -0.546273  3 H  s          
+     4     -0.285304  1 O  py                 8     -0.171878  1 O  py         
+     2     -0.085861  1 O  s                  5      0.060133  1 O  pz         
+     1      0.056611  1 O  s                  9      0.036124  1 O  pz         
 
- Vector   10  Occ=0.000000D+00  E= 1.363924D+00
-              MO Center= -5.9D-01,  1.2D+00, -4.8D-02, r^2= 7.3D-01
+ Vector   10  Occ=0.000000D+00  E= 1.363923D+00
+              MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.005533  1 O  pz                 9     -0.947004  1 O  pz         
+     5      1.005533  1 O  pz                 9     -0.947005  1 O  pz         
      4      0.209686  1 O  py                 8     -0.197481  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 1.427987D+00
+ Vector   11  Occ=0.000000D+00  E= 1.427986D+00
               MO Center= -5.8D-01,  1.0D+00, -2.0D-02, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      1.127004  1 O  py                 4     -0.960806  1 O  py         
     10     -0.292883  2 H  s                 12     -0.292748  3 H  s          
-     9     -0.237861  1 O  pz                 6      0.223980  1 O  s          
-     5      0.202796  1 O  pz                 7     -0.155229  1 O  px         
+     9     -0.237861  1 O  pz                 6      0.223981  1 O  s          
+     5      0.202796  1 O  pz                 7     -0.155230  1 O  px         
+     3      0.133007  1 O  px                 2      0.104450  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.568796D+00
+ Vector   12  Occ=0.000000D+00  E= 1.568795D+00
               MO Center= -5.9D-01,  1.1D+00, -3.4D-02, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.483257  1 O  px                 3     -1.017898  1 O  px         
     11     -0.504681  2 H  s                 13      0.503478  3 H  s          
     12      0.226849  3 H  s                 10     -0.225398  2 H  s          
-     8      0.202769  1 O  py         
+     8      0.202770  1 O  py                 4     -0.138832  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.663143D+00
+ Vector   13  Occ=0.000000D+00  E= 2.663142D+00
               MO Center= -6.2D-01,  1.3D+00, -8.2D-02, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.980054  1 O  s                  2     -1.639146  1 O  s          
      8      0.428851  1 O  py                11     -0.373653  2 H  s          
     13     -0.371645  3 H  s                 10     -0.258318  2 H  s          
-    12     -0.258178  3 H  s          
+    12     -0.258178  3 H  s                  4     -0.121538  1 O  py         
+     1      0.092634  1 O  s                  9     -0.090510  1 O  pz         
 
 
  center of mass
@@ -565,22 +569,19 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
-     1   1 0 0     -0.119701      5.705703      5.705703    -11.531108
-     1   0 1 0      0.856476    -11.599868    -11.599868     24.056212
+     1   1 0 0     -0.119704      5.705702      5.705702    -11.531108
+     1   0 1 0      0.856477    -11.599867    -11.599867     24.056212
      1   0 0 1     -0.180796      0.578565      0.578565     -1.337926
 
-     2   2 0 0     -2.729669    -10.207868    -10.207868     17.686067
-     2   1 1 0     -1.079862     13.148630     13.148630    -27.377122
-     2   1 0 1      0.221624     -0.663016     -0.663016      1.547656
-     2   0 2 0     -0.299748    -29.958883    -29.958883     59.618019
-     2   0 1 1     -0.682637      1.446877      1.446877     -3.576392
-     2   0 0 2     -4.999942     -2.626830     -2.626830      0.253717
+     2   2 0 0     -2.729657    -10.207862    -10.207862     17.686067
+     2   1 1 0     -1.079872     13.148625     13.148625    -27.377122
+     2   1 0 1      0.221625     -0.663016     -0.663016      1.547656
+     2   0 2 0     -0.299738    -29.958878    -29.958878     59.618019
+     2   0 1 1     -0.682639      1.446877      1.446877     -3.576392
+     2   0 0 2     -4.999940     -2.626829     -2.626829      0.253717
 
 
- Parallel integral file used       4 records with       0 large values
-
-
- Task  times  cpu:        0.7s     wall:        0.7s
+ Task  times  cpu:        0.4s     wall:        0.4s
 
 
                                 NWChem Input Module
@@ -606,6 +607,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
   Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
 
             General Information
             -------------------
@@ -618,12 +621,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    13
                      number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -648,23 +651,23 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-10
 
 
       Superposition of Atomic Density Guess
@@ -681,121 +684,126 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  HOMO         =      -0.434098
  LUMO         =       0.158520
 
-   Time after variat. SCF:      0.8
-   Time prior to 1st pass:      0.8
-
- #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./dimer.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 202520
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o2.movecs
+   Time after variat. SCF:      0.5
+   Time prior to 1st pass:      0.5
 
  Grid_pts file          = ./dimer.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     41        Max. recs in file   =   1080024
+ Max. records in memory =     41        Max. recs in file   = 253312716
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.47            12471112
-          Stack Space remaining (MW):       13.11            13106972
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26214172
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.3709847898 -8.44D+01  6.29D-02  4.91D-01     1.0
- d= 0,ls=0.0,diis     2    -75.3548826805  1.61D-02  3.73D-02  6.00D-01     1.1
- d= 0,ls=0.0,diis     3    -75.4059483637 -5.11D-02  5.23D-03  3.70D-02     1.2
- d= 0,ls=0.0,diis     4    -75.4088090796 -2.86D-03  8.83D-04  2.21D-04     1.3
- d= 0,ls=0.0,diis     5    -75.4088361453 -2.71D-05  1.10D-05  9.59D-08     1.4
- d= 0,ls=0.0,diis     6    -75.4088361538 -8.47D-09  2.35D-06  2.85D-09     1.5
+ d= 0,ls=0.0,diis     1    -75.3709847742 -8.44D+01  6.29D-02  4.91D-01     0.5
+ d= 0,ls=0.0,diis     2    -75.3548826642  1.61D-02  3.73D-02  6.00D-01     0.6
+ d= 0,ls=0.0,diis     3    -75.4059483486 -5.11D-02  5.23D-03  3.70D-02     0.6
+ d= 0,ls=0.0,diis     4    -75.4088090642 -2.86D-03  8.83D-04  2.21D-04     0.6
+ d= 0,ls=0.0,diis     5    -75.4088361299 -2.71D-05  1.10D-05  9.59D-08     0.7
+ d= 0,ls=0.0,diis     6    -75.4088361384 -8.47D-09  2.35D-06  2.85D-09     0.7
+ d= 0,ls=0.0,diis     7    -75.4088361386 -2.34D-10  6.47D-07  7.57D-11     0.8
 
 
-         Total DFT energy =      -75.408836153789
-      One electron energy =     -122.526755483942
-           Coulomb energy =       46.821263996261
-    Exchange-Corr. energy =       -8.779004610312
+         Total DFT energy =      -75.408836138609
+      One electron energy =     -122.526837055707
+           Coulomb energy =       46.821356389670
+    Exchange-Corr. energy =       -8.779015416776
  Nuclear repulsion energy =        9.075659944204
 
- Numeric. integr. density =       10.000000014300
+ Numeric. integr. density =        9.999999999959
 
-     Total iterative time =      0.6s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.844801D+01
+ Vector    1  Occ=2.000000D+00  E=-1.844802D+01
               MO Center=  7.2D-01, -1.3D+00,  3.4D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981121  1 O  s          
+     1      0.981121  1 O  s                  2      0.107698  1 O  s          
+     6     -0.043943  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.836851D-01
+ Vector    2  Occ=2.000000D+00  E=-8.836860D-01
               MO Center=  4.9D-01, -1.3D+00,  9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.669810  1 O  s                  1     -0.224921  1 O  s          
-     2      0.208714  1 O  s          
+     2      0.208714  1 O  s                 10      0.126897  2 H  s          
+     3     -0.124990  1 O  px                12      0.123763  3 H  s          
+     7     -0.117332  1 O  px                11      0.033935  2 H  s          
+    13      0.034031  3 H  s                  5      0.033609  1 O  pz         
 
- Vector    3  Occ=2.000000D+00  E=-4.542052D-01
+ Vector    3  Occ=2.000000D+00  E=-4.542059D-01
               MO Center=  5.1D-01, -1.3D+00,  9.1D-02, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.403936  1 O  py                 8      0.330281  1 O  py         
     10     -0.231949  2 H  s                 12      0.231355  3 H  s          
     13      0.204364  3 H  s                 11     -0.201925  2 H  s          
+     5     -0.089429  1 O  pz                 9     -0.072898  1 O  pz         
 
- Vector    4  Occ=2.000000D+00  E=-2.498095D-01
+ Vector    4  Occ=2.000000D+00  E=-2.498103D-01
               MO Center=  8.5D-01, -1.3D+00, -4.5D-04, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.486911  1 O  s                  7      0.469286  1 O  px         
-     3      0.426036  1 O  px         
+     6      0.486910  1 O  s                  7      0.469286  1 O  px         
+     3      0.426036  1 O  px                13     -0.126122  3 H  s          
+     9     -0.124725  1 O  pz                11     -0.124172  2 H  s          
+    10     -0.119235  2 H  s                 12     -0.119045  3 H  s          
+     5     -0.113308  1 O  pz                 1     -0.108937  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-1.877251D-01
+ Vector    5  Occ=2.000000D+00  E=-1.877259D-01
               MO Center=  7.2D-01, -1.3D+00,  3.4D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.591882  1 O  pz                 5      0.494981  1 O  pz         
-     7      0.165526  1 O  px         
+     7      0.165526  1 O  px                 3      0.138427  1 O  px         
+     8      0.130284  1 O  py                 4      0.108954  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 7.153030D-02
+ Vector    6  Occ=0.000000D+00  E= 7.152976D-02
               MO Center=  1.2D-01, -1.2D+00,  1.9D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.994463  1 O  s                 13     -0.827630  3 H  s          
-    11     -0.799582  2 H  s                  7     -0.426813  1 O  px         
-     3     -0.253371  1 O  px         
+     6      0.994463  1 O  s                 13     -0.827620  3 H  s          
+    11     -0.799592  2 H  s                  7     -0.426812  1 O  px         
+     3     -0.253371  1 O  px                 1     -0.115384  1 O  s          
+     9      0.110690  1 O  pz                12     -0.105167  3 H  s          
+    10     -0.099749  2 H  s                  2      0.066574  1 O  s          
 
- Vector    7  Occ=0.000000D+00  E= 1.618548D-01
+ Vector    7  Occ=0.000000D+00  E= 1.618542D-01
               MO Center=  1.8D-01, -1.3D+00,  1.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.080421  2 H  s                 13     -1.043816  3 H  s          
-     8      0.711531  1 O  py                 4      0.373977  1 O  py         
-     9     -0.159364  1 O  pz         
+    11      1.080412  2 H  s                 13     -1.043825  3 H  s          
+     8      0.711531  1 O  py                 4      0.373978  1 O  py         
+     9     -0.159363  1 O  pz                10      0.099836  2 H  s          
+    12     -0.099849  3 H  s                  5     -0.083725  1 O  pz         
 
- Vector    8  Occ=0.000000D+00  E= 9.096660D-01
+ Vector    8  Occ=0.000000D+00  E= 9.096658D-01
               MO Center=  3.1D-01, -1.1D+00,  1.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.023263  3 H  s                 10     -0.876478  2 H  s          
-    13     -0.843831  3 H  s                 11      0.745752  2 H  s          
-     8     -0.286428  1 O  py                 4     -0.222103  1 O  py         
+    12      1.023219  3 H  s                 10     -0.876529  2 H  s          
+    13     -0.843806  3 H  s                 11      0.745783  2 H  s          
+     8     -0.286429  1 O  py                 4     -0.222103  1 O  py         
+     9      0.061628  1 O  pz                 5      0.042639  1 O  pz         
 
- Vector    9  Occ=0.000000D+00  E= 9.446420D-01
+ Vector    9  Occ=0.000000D+00  E= 9.446412D-01
               MO Center=  1.5D-01, -1.4D+00,  2.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.024321  2 H  s                 12      0.867717  3 H  s          
-    11     -0.619511  2 H  s                 13     -0.504984  3 H  s          
-     3      0.292605  1 O  px                 7      0.161181  1 O  px         
+    10      1.024276  2 H  s                 12      0.867769  3 H  s          
+    11     -0.619474  2 H  s                 13     -0.505025  3 H  s          
+     3      0.292606  1 O  px                 7      0.161180  1 O  px         
+     2     -0.088030  1 O  s                  5     -0.081681  1 O  pz         
+     1      0.055941  1 O  s                  9     -0.050285  1 O  pz         
 
  Vector   10  Occ=0.000000D+00  E= 1.363352D+00
               MO Center=  7.2D-01, -1.3D+00,  3.4D-02, r^2= 7.3D-01
@@ -805,23 +813,24 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      3      0.270635  1 O  px                 7     -0.254963  1 O  px         
      4      0.213013  1 O  py                 8     -0.200678  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 1.431466D+00
+ Vector   11  Occ=0.000000D+00  E= 1.431465D+00
               MO Center=  8.6D-01, -1.3D+00, -2.4D-03, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.126920  1 O  px                 3     -0.952774  1 O  px         
-    10      0.305349  2 H  s                 12      0.304325  3 H  s          
-     9     -0.302257  1 O  pz                 5      0.254749  1 O  pz         
-     6     -0.219143  1 O  s          
+    10      0.305349  2 H  s                 12      0.304326  3 H  s          
+     9     -0.302256  1 O  pz                 5      0.254749  1 O  pz         
+     6     -0.219143  1 O  s                  2     -0.111033  1 O  s          
+    11      0.087429  2 H  s                 13      0.073801  3 H  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.565224D+00
+ Vector   12  Occ=0.000000D+00  E= 1.565223D+00
               MO Center=  7.9D-01, -1.3D+00,  1.7D-02, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      1.449929  1 O  py                 4     -1.003886  1 O  py         
-    11      0.504192  2 H  s                 13     -0.497620  3 H  s          
-     9     -0.318914  1 O  pz                12     -0.223211  3 H  s          
-     5      0.220333  1 O  pz                10      0.214840  2 H  s          
+    11      0.504193  2 H  s                 13     -0.497620  3 H  s          
+     9     -0.318915  1 O  pz                12     -0.223210  3 H  s          
+     5      0.220334  1 O  pz                10      0.214841  2 H  s          
 
  Vector   13  Occ=0.000000D+00  E= 2.662833D+00
               MO Center=  5.6D-01, -1.3D+00,  7.8D-02, r^2= 7.6D-01
@@ -829,8 +838,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.975382  1 O  s                  2     -1.637966  1 O  s          
      7     -0.436702  1 O  px                11     -0.373548  2 H  s          
-    13     -0.362474  3 H  s                 10     -0.264695  2 H  s          
-    12     -0.263856  3 H  s          
+    13     -0.362475  3 H  s                 10     -0.264695  2 H  s          
+    12     -0.263856  3 H  s                  3      0.125098  1 O  px         
+     9      0.117149  1 O  pz                 1      0.092479  1 O  s          
 
 
  center of mass
@@ -850,22 +860,19 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
-     1   1 0 0     -0.858101     -6.234289     -6.234289     11.610476
-     1   0 1 0      0.054188     12.088270     12.088270    -24.122352
-     1   0 0 1      0.228050     -0.481239     -0.481239      1.190527
+     1   1 0 0     -0.858103     -6.234290     -6.234290     11.610476
+     1   0 1 0      0.054198     12.088275     12.088275    -24.122352
+     1   0 0 1      0.228048     -0.481240     -0.481240      1.190527
 
-     2   2 0 0     -6.441611    -10.818891    -10.818891     15.196171
-     2   1 1 0      2.095069     15.107106     15.107106    -28.119142
-     2   1 0 1     -0.006242     -0.466641     -0.466641      0.927041
-     2   0 2 0     -3.373921    -32.883452    -32.883452     62.392982
-     2   0 1 1     -0.966738      1.399603      1.399603     -3.765944
+     2   2 0 0     -6.441613    -10.818892    -10.818892     15.196171
+     2   1 1 0      2.095079     15.107111     15.107111    -28.119142
+     2   1 0 1     -0.006243     -0.466642     -0.466642      0.927041
+     2   0 2 0     -3.373964    -32.883473    -32.883473     62.392982
+     2   0 1 1     -0.966732      1.399606      1.399606     -3.765944
      2   0 0 2     -4.887908     -2.676880     -2.676880      0.465852
 
 
- Parallel integral file used       4 records with       0 large values
-
-
- Task  times  cpu:        0.7s     wall:        0.7s
+ Task  times  cpu:        0.4s     wall:        0.4s
 
 
                                 NWChem Input Module
@@ -891,6 +898,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
   Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
 
             General Information
             -------------------
@@ -903,12 +912,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    26
                      number of shells:    18
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -933,23 +942,23 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-10
 
 
    Fragment Molecular Orbital Initial Guess
@@ -975,50 +984,40 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  nopen         0
  nvirtual      8
 
-   Time after variat. SCF:      1.5
-   Time prior to 1st pass:      1.5
-
- #quartets = 1.158D+04 #integrals = 4.843D+04 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./dimer.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 202520
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+  WARNING: movecs_in_org=fragment not equal to movecs_in=./dimer.movecs
+   Time after variat. SCF:      0.8
+   Time prior to 1st pass:      0.8
 
  Grid_pts file          = ./dimer.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     80        Max. recs in file   =   1080024
+ Max. records in memory =     80        Max. recs in file   = 253312716
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       11.99            11991416
-          Stack Space remaining (MW):       13.11            13106884
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26214084
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -150.8258010039 -1.88D+02  2.38D-02  8.62D-02     1.9
- d= 0,ls=0.0,diis     2   -150.8432318197 -1.74D-02  4.60D-03  8.45D-03     2.2
- d= 0,ls=0.0,diis     3   -150.8429845741  2.47D-04  2.02D-03  1.41D-02     2.4
- d= 0,ls=0.0,diis     4   -150.8441307711 -1.15D-03  2.00D-04  2.28D-05     2.6
- d= 0,ls=0.0,diis     5   -150.8441342786 -3.51D-06  2.82D-05  1.95D-06     2.9
- d= 0,ls=0.0,diis     6   -150.8441344273 -1.49D-07  1.08D-05  2.55D-07     3.1
- d= 0,ls=0.0,diis     7   -150.8441344499 -2.25D-08  1.43D-06  2.36D-09     3.4
+ d= 0,ls=0.0,diis     1   -150.8258011711 -1.88D+02  2.38D-02  8.62D-02     1.0
+ d= 0,ls=0.0,diis     2   -150.8432318187 -1.74D-02  4.60D-03  8.45D-03     1.1
+ d= 0,ls=0.0,diis     3   -150.8429845453  2.47D-04  2.02D-03  1.41D-02     1.2
+ d= 0,ls=0.0,diis     4   -150.8441307519 -1.15D-03  2.00D-04  2.28D-05     1.3
+ d= 0,ls=0.0,diis     5   -150.8441342588 -3.51D-06  2.82D-05  1.95D-06     1.5
+ d= 0,ls=0.0,diis     6   -150.8441344075 -1.49D-07  1.08D-05  2.55D-07     1.6
+ d= 0,ls=0.0,diis     7   -150.8441344300 -2.25D-08  1.43D-06  2.36D-09     1.7
+ d= 0,ls=0.0,diis     8   -150.8441344303 -2.82D-10  1.01D-07  1.32D-11     1.8
 
 
-         Total DFT energy =     -150.844134449872
-      One electron energy =     -283.175305091732
-           Coulomb energy =      112.723432047872
-    Exchange-Corr. energy =      -17.567395213407
+         Total DFT energy =     -150.844134430308
+      One electron energy =     -283.175188301327
+           Coulomb energy =      112.723302895909
+    Exchange-Corr. energy =      -17.567382832285
  Nuclear repulsion energy =       37.175133807395
 
- Numeric. integr. density =       19.999999984618
+ Numeric. integr. density =       19.999999999583
 
-     Total iterative time =      1.9s
+     Total iterative time =      1.0s
 
 
 
@@ -1029,149 +1028,181 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981155  1 O  s          
+     1      0.981155  1 O  s                  2      0.108124  1 O  s          
+     6     -0.044712  1 O  s          
 
  Vector    2  Occ=2.000000D+00  E=-1.839136D+01
               MO Center=  7.2D-01, -1.3D+00,  3.4D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.981196  4 O  s          
+    14      0.981196  4 O  s                 15      0.108490  4 O  s          
+    19     -0.046322  4 O  s          
 
- Vector    3  Occ=2.000000D+00  E=-9.260115D-01
+ Vector    3  Occ=2.000000D+00  E=-9.260117D-01
               MO Center= -6.2D-01,  1.4D+00, -9.5D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.675492  1 O  s                  1     -0.226496  1 O  s          
-     2      0.211168  1 O  s          
+     2      0.211168  1 O  s                 10      0.123657  2 H  s          
+    12      0.123984  3 H  s                  4      0.116180  1 O  py         
+     8      0.111560  1 O  py                13      0.029878  3 H  s          
+    11      0.027072  2 H  s                  5     -0.025938  1 O  pz         
 
- Vector    4  Occ=2.000000D+00  E=-8.303075D-01
+ Vector    4  Occ=2.000000D+00  E=-8.303074D-01
               MO Center=  4.9D-01, -1.3D+00,  9.7D-02, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.672597  4 O  s                 14     -0.224873  4 O  s          
-    15      0.206756  4 O  s          
+    15      0.206756  4 O  s                 23      0.129876  5 H  s          
+    16     -0.121427  4 O  px                25      0.118040  6 H  s          
+    20     -0.113806  4 O  px                24      0.041085  5 H  s          
+     6     -0.033672  1 O  s                 18      0.033715  4 O  pz         
 
- Vector    5  Occ=2.000000D+00  E=-4.986362D-01
+ Vector    5  Occ=2.000000D+00  E=-4.986364D-01
               MO Center= -6.2D-01,  1.4D+00, -9.0D-02, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.415323  1 O  px                 7      0.345081  1 O  px         
+     3      0.415323  1 O  px                 7      0.345082  1 O  px         
     12     -0.230831  3 H  s                 10      0.225059  2 H  s          
     13     -0.187765  3 H  s                 11      0.182322  2 H  s          
+     4      0.048750  1 O  py                 8      0.037940  1 O  py         
+    17      0.026171  4 O  py         
 
- Vector    6  Occ=2.000000D+00  E=-4.097448D-01
+ Vector    6  Occ=2.000000D+00  E=-4.097449D-01
               MO Center=  3.9D-01, -1.0D+00,  7.6D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.374050  4 O  py                21      0.303365  4 O  py         
-    23     -0.217449  5 H  s                 25      0.217561  6 H  s          
-    26      0.218530  6 H  s                 24     -0.200658  5 H  s          
+    17      0.374050  4 O  py                21      0.303364  4 O  py         
+    23     -0.217449  5 H  s                 25      0.217562  6 H  s          
+    26      0.218531  6 H  s                 24     -0.200658  5 H  s          
+     8     -0.139496  1 O  py                 4     -0.132996  1 O  py         
+    18     -0.082885  4 O  pz                 6      0.069567  1 O  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.071008D-01
+ Vector    7  Occ=2.000000D+00  E=-3.071011D-01
               MO Center= -4.0D-01,  6.9D-01, -1.1D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.429717  1 O  py                 6     -0.412292  1 O  s          
+     8      0.429717  1 O  py                 6     -0.412291  1 O  s          
      4      0.406552  1 O  py                19      0.212111  4 O  s          
     21      0.157631  4 O  py                17      0.151378  4 O  py         
+    11      0.116137  2 H  s                 12      0.111174  3 H  s          
+    10      0.105302  2 H  s                 13      0.105461  3 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-2.341403D-01
+ Vector    8  Occ=2.000000D+00  E=-2.341406D-01
               MO Center= -5.9D-01,  1.2D+00, -3.8D-02, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.614496  1 O  pz                 5      0.519356  1 O  pz         
+     8      0.106659  1 O  py                 4      0.089881  1 O  py         
+    19      0.036696  4 O  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.978891D-01
+ Vector    9  Occ=2.000000D+00  E=-1.978889D-01
               MO Center=  8.2D-01, -1.2D+00, -3.0D-03, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.482915  4 O  px                19      0.432435  4 O  s          
-    16      0.426661  4 O  px         
+    20      0.482915  4 O  px                19      0.432436  4 O  s          
+    16      0.426661  4 O  px                24     -0.119455  5 H  s          
+    25     -0.119896  6 H  s                  6      0.117653  1 O  s          
+    22     -0.117981  4 O  pz                18     -0.105791  4 O  pz         
+    23     -0.104888  5 H  s                 14     -0.099676  4 O  s          
 
- Vector   10  Occ=2.000000D+00  E=-1.390798D-01
+ Vector   10  Occ=2.000000D+00  E=-1.390796D-01
               MO Center=  7.2D-01, -1.3D+00,  3.3D-02, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      0.594990  4 O  pz                18      0.491464  4 O  pz         
-    20      0.165654  4 O  px         
+    20      0.165654  4 O  px                16      0.136783  4 O  px         
+    21      0.131589  4 O  py                17      0.107989  4 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 4.086696D-02
+ Vector   11  Occ=0.000000D+00  E= 4.086685D-02
               MO Center= -6.9D-01,  1.6D+00, -1.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.010164  1 O  s                 13     -0.824797  3 H  s          
-    11     -0.737455  2 H  s                  8      0.355490  1 O  py         
+     6      1.010164  1 O  s                 13     -0.824796  3 H  s          
+    11     -0.737456  2 H  s                  8      0.355490  1 O  py         
     19      0.208113  4 O  s                  4      0.206241  1 O  py         
-    26     -0.187715  6 H  s          
+    26     -0.187715  6 H  s                 24     -0.134829  5 H  s          
+     1     -0.122567  1 O  s                 12     -0.117688  3 H  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.347569D-01
+ Vector   12  Occ=0.000000D+00  E= 1.347568D-01
               MO Center= -5.6D-01,  1.7D+00, -1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.106830  2 H  s                 13     -0.999388  3 H  s          
-     7     -0.708154  1 O  px                 3     -0.371912  1 O  px         
+    11      1.106829  2 H  s                 13     -0.999388  3 H  s          
+     7     -0.708153  1 O  px                 3     -0.371912  1 O  px         
+     8     -0.138450  1 O  py                10      0.119327  2 H  s          
+    12     -0.107063  3 H  s                 19      0.083119  4 O  s          
+     4     -0.079366  1 O  py                26     -0.074575  6 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.364345D-01
+ Vector   13  Occ=0.000000D+00  E= 1.364344D-01
               MO Center=  5.8D-02, -1.7D+00,  3.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.169219  5 H  s                 19     -0.903484  4 O  s          
-    20      0.375536  4 O  px                26      0.317087  6 H  s          
-    21      0.276379  4 O  py                13     -0.252355  3 H  s          
-    16      0.215905  4 O  px                22     -0.165465  4 O  pz         
+    24      1.169218  5 H  s                 19     -0.903484  4 O  s          
+    20      0.375536  4 O  px                26      0.317088  6 H  s          
+    21      0.276379  4 O  py                13     -0.252360  3 H  s          
+    16      0.215905  4 O  px                22     -0.165464  4 O  pz         
+    17      0.144562  4 O  py                 8      0.138086  1 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.773466D-01
+ Vector   14  Occ=0.000000D+00  E= 2.773464D-01
               MO Center=  1.2D-01, -5.6D-01,  4.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.381408  6 H  s                 21     -0.667799  4 O  py         
-    24     -0.665096  5 H  s                 19     -0.420092  4 O  s          
+    26      1.381407  6 H  s                 21     -0.667800  4 O  py         
+    24     -0.665097  5 H  s                 19     -0.420092  4 O  s          
     17     -0.353067  4 O  py                 8      0.283269  1 O  py         
     13     -0.233680  3 H  s                  4      0.221251  1 O  py         
     25      0.164679  6 H  s                 20      0.150864  4 O  px         
 
- Vector   15  Occ=0.000000D+00  E= 8.852883D-01
+ Vector   15  Occ=0.000000D+00  E= 8.852882D-01
               MO Center= -7.3D-01,  1.4D+00, -1.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.002122  3 H  s                 10     -0.838727  2 H  s          
-    13     -0.824931  3 H  s                 11      0.713191  2 H  s          
-     7      0.274975  1 O  px                23      0.268157  5 H  s          
-     3      0.233692  1 O  px                25     -0.180783  6 H  s          
-    24     -0.166211  5 H  s          
+    12      1.002113  3 H  s                 10     -0.838737  2 H  s          
+    13     -0.824926  3 H  s                 11      0.713197  2 H  s          
+     7      0.274975  1 O  px                23      0.268159  5 H  s          
+     3      0.233692  1 O  px                25     -0.180787  6 H  s          
+    24     -0.166213  5 H  s                 21      0.108027  4 O  py         
 
  Vector   16  Occ=0.000000D+00  E= 9.039871D-01
               MO Center= -5.3D-01,  1.5D+00, -1.5D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.928628  2 H  s                 12      0.886952  3 H  s          
-    11     -0.537108  2 H  s                 13     -0.508026  3 H  s          
-    25      0.378704  6 H  s                 26     -0.247252  6 H  s          
-     4     -0.240701  1 O  py                 8     -0.217302  1 O  py         
-    23     -0.190549  5 H  s                 24      0.166428  5 H  s          
+    10      0.928618  2 H  s                 12      0.886963  3 H  s          
+    11     -0.537100  2 H  s                 13     -0.508035  3 H  s          
+    25      0.378704  6 H  s                 26     -0.247253  6 H  s          
+     4     -0.240702  1 O  py                 8     -0.217301  1 O  py         
+    23     -0.190545  5 H  s                 24      0.166426  5 H  s          
 
  Vector   17  Occ=0.000000D+00  E= 9.758686D-01
               MO Center=  2.2D-01, -1.7D+00,  2.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.301429  5 H  s                 24     -0.930128  5 H  s          
-    10      0.343293  2 H  s                 11     -0.287852  2 H  s          
+    10      0.343292  2 H  s                 11     -0.287851  2 H  s          
     26      0.233180  6 H  s                 16      0.213002  4 O  px         
-    21      0.196691  4 O  py         
+    21      0.196691  4 O  py                17      0.125975  4 O  py         
+    20      0.113993  4 O  px                13      0.092965  3 H  s          
 
- Vector   18  Occ=0.000000D+00  E= 1.023011D+00
+ Vector   18  Occ=0.000000D+00  E= 1.023010D+00
               MO Center=  1.9D-01, -3.4D-01, -8.2D-03, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.306267  6 H  s                 26     -1.110576  6 H  s          
-    10     -0.415781  2 H  s                 11      0.371774  2 H  s          
-    16      0.180587  4 O  px                21     -0.172182  4 O  py         
+    25      1.306266  6 H  s                 26     -1.110576  6 H  s          
+    10     -0.415782  2 H  s                 11      0.371775  2 H  s          
+    16      0.180587  4 O  px                21     -0.172181  4 O  py         
+    24      0.122482  5 H  s                 20      0.118970  4 O  px         
+     7      0.112439  1 O  px                12     -0.111387  3 H  s          
 
- Vector   19  Occ=0.000000D+00  E= 1.318549D+00
+ Vector   19  Occ=0.000000D+00  E= 1.318548D+00
               MO Center= -5.7D-01,  1.1D+00, -3.8D-02, r^2= 8.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.008808  1 O  pz                 9     -0.957033  1 O  pz         
+    18      0.137720  4 O  pz                22     -0.123295  4 O  pz         
+     4      0.116510  1 O  py                 8     -0.095145  1 O  py         
+    10     -0.033410  2 H  s                 17      0.033077  4 O  py         
+    12     -0.027846  3 H  s                 21     -0.025946  4 O  py         
 
  Vector   20  Occ=0.000000D+00  E= 1.411861D+00
               MO Center=  7.0D-01, -1.2D+00,  2.9D-02, r^2= 8.8D-01
@@ -1180,6 +1211,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     18      0.953161  4 O  pz                22     -0.893854  4 O  pz         
     16      0.301433  4 O  px                20     -0.284565  4 O  px         
     17      0.195138  4 O  py                21     -0.185745  4 O  py         
+     5     -0.130036  1 O  pz                 9      0.127402  1 O  pz         
+     8      0.058270  1 O  py                 7     -0.052981  1 O  px         
+
+ Vector   21  Occ=0.000000D+00  E= 1.455924D+00
+              MO Center=  5.8D-02, -1.7D-01,  1.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.858546  1 O  py                 4     -0.689835  1 O  py         
+    20     -0.677084  4 O  px                16      0.613830  4 O  px         
+    21      0.362580  4 O  py                17     -0.341492  4 O  py         
+    25     -0.251381  6 H  s                 11     -0.216141  2 H  s          
+    10     -0.204294  2 H  s                 12     -0.168822  3 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 1.482224D+00
+              MO Center=  2.0D-01, -1.7D-01, -4.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.793617  4 O  px                 7      0.699856  1 O  px         
+    16     -0.664197  4 O  px                 8      0.605485  1 O  py         
+     3     -0.494021  1 O  px                 4     -0.471511  1 O  py         
+    11     -0.382537  2 H  s                 22     -0.294926  4 O  pz         
+    23      0.266979  5 H  s                 18      0.248209  4 O  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 1.553275D+00
+              MO Center= -9.6D-02,  4.8D-01, -3.8D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.249350  1 O  px                 3     -0.842047  1 O  px         
+    21     -0.544064  4 O  py                17      0.440636  4 O  py         
+    13      0.423254  3 H  s                 20     -0.352265  4 O  px         
+    11     -0.312329  2 H  s                 12      0.286650  3 H  s          
+    16      0.256217  4 O  px                23     -0.226613  5 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 1.713601D+00
+              MO Center=  3.6D-01, -6.9D-01,  4.2D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.320179  4 O  py                26     -0.937471  6 H  s          
+    17     -0.822117  4 O  py                 8     -0.786308  1 O  py         
+    24      0.614025  5 H  s                  4      0.498792  1 O  py         
+     7      0.487074  1 O  px                 3     -0.276103  1 O  px         
+    22     -0.262837  4 O  pz                12      0.249545  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 2.607909D+00
+              MO Center= -3.6D-01,  7.5D-01, -4.5D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.751418  1 O  s                  2     -1.444577  1 O  s          
+    19     -0.859617  4 O  s                 15      0.749039  4 O  s          
+     8      0.414647  1 O  py                13     -0.337771  3 H  s          
+    11     -0.332762  2 H  s                 12     -0.237801  3 H  s          
+    10     -0.231524  2 H  s                 24      0.228946  5 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.906878D+00
+              MO Center=  2.9D-01, -6.5D-01,  3.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.933154  4 O  s                 15     -1.462388  4 O  s          
+     6      0.960527  1 O  s                 26     -0.838253  6 H  s          
+     2     -0.792885  1 O  s                 20     -0.467736  4 O  px         
+    21      0.288152  4 O  py                23     -0.256248  5 H  s          
+     8     -0.202701  1 O  py                 7      0.181956  1 O  px         
 
 
  center of mass
@@ -1201,20 +1294,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
      1   1 0 0     -1.128630     -0.603999     -0.603999      0.079368
      1   0 1 0      1.282891      0.674516      0.674516     -0.066140
-     1   0 0 1      0.015203      0.081301      0.081301     -0.147399
+     1   0 0 1      0.015202      0.081300      0.081300     -0.147399
 
-     2   2 0 0     -9.095465    -20.988852    -20.988852     32.882239
-     2   1 1 0      1.000577     28.248421     28.248421    -55.496264
-     2   1 0 1      0.229408     -1.122645     -1.122645      2.474698
-     2   0 2 0     -3.673218    -62.842109    -62.842109    122.011001
-     2   0 1 1     -1.650830      2.845753      2.845753     -7.342337
+     2   2 0 0     -9.095457    -20.988848    -20.988848     32.882239
+     2   1 1 0      1.000568     28.248416     28.248416    -55.496264
+     2   1 0 1      0.229409     -1.122644     -1.122644      2.474698
+     2   0 2 0     -3.673206    -62.842104    -62.842104    122.011001
+     2   0 1 1     -1.650831      2.845753      2.845753     -7.342337
      2   0 0 2     -9.904965     -5.312267     -5.312267      0.719569
 
 
- Parallel integral file used       4 records with       0 large values
-
-
- Task  times  cpu:        1.9s     wall:        2.0s
+ Task  times  cpu:        1.0s     wall:        1.0s
 
 
                                 NWChem Input Module
@@ -1240,6 +1330,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
   Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
 
             General Information
             -------------------
@@ -1252,12 +1344,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    13
                      number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -1291,23 +1383,23 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-10
 
   movecs_read: failing reading from ./h2o1.movecs
    Duplicating RHF/ROHF vectors for UHF
@@ -1316,10 +1408,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 Water dimer DFT using fragment initial guess
 
-   Time after variat. SCF:      3.4
+  WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs
+   Time after variat. SCF:      1.8
  
  == Preparing Frozen Density Embedding Matrix ==
  (*) Nuclear contributions complete
+  movecs_read: failing reading from ./h2o2.movecs
+   Duplicating RHF/ROHF vectors for UHF
 
  Loading old vectors from job with title :
 
@@ -1328,54 +1423,47 @@ Water dimer DFT using fragment initial guess
 
  Grid_pts file          = ./dimer.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     41        Max. recs in file   =   1079994
+ Max. records in memory =     41        Max. recs in file   = 253312716
 
  (*) Electronic contributions complete
  == Created Frozen Density Embedding Matrix ==
  
-   Time prior to 1st pass:      5.6
-
- #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./dimer.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 202514
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+   Time prior to 1st pass:      3.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.47            12470544
-          Stack Space remaining (MW):       13.11            13106940
+           Heap Space remaining (MW):        0.00                  44
+          Stack Space remaining (MW):       26.21            26214140
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.6820533178 -8.48D+01  4.74D-03  7.54D-04     6.6
+ d= 0,ls=0.0,diis     1    -75.6820581203 -8.48D+01  4.74D-03  7.54D-04     3.5
                                                      4.74D-03  7.54D-04
- d= 0,ls=0.0,diis     2    -75.6819388677  1.14D-04  1.18D-03  3.43D-04     7.6
+ d= 0,ls=0.0,diis     2    -75.6819436949  1.14D-04  1.18D-03  3.43D-04     3.8
                                                      1.18D-03  3.43D-04
- d= 0,ls=0.0,diis     3    -75.6820669210 -1.28D-04  3.70D-04  1.80D-04     8.6
+ d= 0,ls=0.0,diis     3    -75.6820717082 -1.28D-04  3.70D-04  1.80D-04     4.0
                                                      3.70D-04  1.80D-04
- d= 0,ls=0.0,diis     4    -75.6821565937 -8.97D-05  1.66D-05  5.63D-08     9.6
+ d= 0,ls=0.0,diis     4    -75.6821613820 -8.97D-05  1.66D-05  5.63D-08     4.3
                                                      1.66D-05  5.63D-08
- d= 0,ls=0.0,diis     5    -75.6821541493  2.44D-06  3.55D-06  2.10D-09    10.6
+ d= 0,ls=0.0,diis     5    -75.6821589377  2.44D-06  3.55D-06  2.10D-09     4.5
                                                      3.55D-06  2.10D-09
- d= 0,ls=0.0,diis     6    -75.6821543098 -1.61D-07  2.68D-07  1.99D-11    11.6
+ d= 0,ls=0.0,diis     6    -75.6821590982 -1.60D-07  2.68D-07  1.99D-11     4.8
                                                      2.68D-07  1.99D-11
+ d= 0,ls=0.0,diis     7    -75.6821590942  3.96D-09  4.50D-09  1.00D-14     5.0
+                                                     4.50D-09  1.00D-14
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis     8    -75.6821590943 -1.30D-10  1.40D-10  6.49D-18     5.3
+                                                     1.40D-10  6.49D-18
 
 
-         Total DFT energy =      -75.682154309789
-      One electron energy =     -122.895925213319
-           Coulomb energy =       46.903011670118
-    Exchange-Corr. energy =       -8.795875864209
+         Total DFT energy =      -75.682159094334
+      One electron energy =     -122.895943133303
+           Coulomb energy =       46.903026528971
+    Exchange-Corr. energy =       -8.795877587623
  Nuclear repulsion energy =        9.106635097621
 
- Numeric. integr. density =        9.999999995833
+ Numeric. integr. density =        9.999999999956
 
-     Total iterative time =      6.1s
+     Total iterative time =      2.0s
 
 
 
@@ -1386,73 +1474,90 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981126  1 O  s          
+     1      0.981126  1 O  s                  2      0.107695  1 O  s          
+     6     -0.044016  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-9.031325D-01
+ Vector    2  Occ=1.000000D+00  E=-9.031328D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.674519  1 O  s                  1     -0.226163  1 O  s          
-     2      0.209401  1 O  s          
+     2      0.209401  1 O  s                 12      0.125908  3 H  s          
+    10      0.124763  2 H  s                  4      0.119968  1 O  py         
+     8      0.107961  1 O  py                13      0.033807  3 H  s          
+    11      0.032361  2 H  s                  5     -0.026236  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.773014D-01
+ Vector    3  Occ=1.000000D+00  E=-4.773017D-01
               MO Center= -6.3D-01,  1.4D+00, -9.2D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.412080  1 O  px                 7      0.342423  1 O  px         
     12     -0.231196  3 H  s                 10      0.228418  2 H  s          
-    13     -0.194923  3 H  s                 11      0.192195  2 H  s          
+    13     -0.194922  3 H  s                 11      0.192195  2 H  s          
+     4      0.053001  1 O  py                 8      0.040355  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.839778D-01
+ Vector    4  Occ=1.000000D+00  E=-2.839783D-01
               MO Center= -5.7D-01,  1.0D+00, -2.6D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.497796  1 O  py                 6     -0.451372  1 O  s          
-     4      0.433278  1 O  py         
+     4      0.433278  1 O  py                10      0.119690  2 H  s          
+    12      0.110020  3 H  s                 11      0.108483  2 H  s          
+     1      0.101815  1 O  s                 13      0.101991  3 H  s          
+     9     -0.085653  1 O  pz                 2     -0.080637  1 O  s          
 
- Vector    5  Occ=1.000000D+00  E=-2.104319D-01
+ Vector    5  Occ=1.000000D+00  E=-2.104322D-01
               MO Center= -6.0D-01,  1.2D+00, -4.1D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.617522  1 O  pz                 5      0.516428  1 O  pz         
+     8      0.116001  1 O  py                 4      0.094387  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 5.804903D-02
+ Vector    6  Occ=0.000000D+00  E= 5.804878D-02
               MO Center= -7.3D-01,  1.8D+00, -1.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.013370  1 O  s                 13     -0.850717  3 H  s          
     11     -0.784983  2 H  s                  8      0.416329  1 O  py         
-     4      0.234759  1 O  py         
+     4      0.234759  1 O  py                 1     -0.119488  1 O  s          
+    12     -0.113888  3 H  s                 10     -0.105378  2 H  s          
+     9     -0.088596  1 O  pz                 7     -0.084049  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.501163D-01
+ Vector    7  Occ=0.000000D+00  E= 1.501161D-01
               MO Center= -6.2D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.088170  2 H  s                 13     -1.036580  3 H  s          
      7     -0.721789  1 O  px                 3     -0.376562  1 O  px         
+     8     -0.112112  1 O  py                10      0.108180  2 H  s          
+    12     -0.101649  3 H  s                  4     -0.061031  1 O  py         
+     6     -0.031482  1 O  s          
 
- Vector    8  Occ=0.000000D+00  E= 8.994813D-01
+ Vector    8  Occ=0.000000D+00  E= 8.994810D-01
               MO Center= -7.7D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.029264  3 H  s                 10     -0.880801  2 H  s          
+    12      1.029264  3 H  s                 10     -0.880802  2 H  s          
     13     -0.830903  3 H  s                 11      0.742999  2 H  s          
      7      0.310329  1 O  px                 3      0.221729  1 O  px         
 
- Vector    9  Occ=0.000000D+00  E= 9.264667D-01
+ Vector    9  Occ=0.000000D+00  E= 9.264664D-01
               MO Center= -5.6D-01,  1.7D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.021203  2 H  s                 12      0.872875  3 H  s          
-    11     -0.621670  2 H  s                 13     -0.503296  3 H  s          
+    10      1.021202  2 H  s                 12      0.872875  3 H  s          
+    11     -0.621669  2 H  s                 13     -0.503297  3 H  s          
      4     -0.290347  1 O  py                 8     -0.167835  1 O  py         
+     2     -0.083620  1 O  s                  5      0.060003  1 O  pz         
+     1      0.055857  1 O  s                  9      0.035440  1 O  pz         
 
  Vector   10  Occ=0.000000D+00  E= 1.340357D+00
               MO Center= -5.9D-01,  1.2D+00, -5.3D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.988049  1 O  pz                 9     -0.927478  1 O  pz         
-     4      0.278782  1 O  py                 8     -0.276117  1 O  py         
+     4      0.278783  1 O  py                 8     -0.276118  1 O  py         
+     7      0.037621  1 O  px                 3     -0.035617  1 O  px         
 
  Vector   11  Occ=0.000000D+00  E= 1.382210D+00
               MO Center= -5.7D-01,  1.0D+00, -1.5D-02, r^2= 7.5D-01
@@ -1462,7 +1567,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9     -0.304809  1 O  pz                12     -0.296034  3 H  s          
     10     -0.292305  2 H  s                  5      0.275322  1 O  pz         
      6      0.206706  1 O  s                  7     -0.203145  1 O  px         
-     3      0.170981  1 O  px         
+     3      0.170981  1 O  px                 2      0.117246  1 O  s          
 
  Vector   12  Occ=0.000000D+00  E= 1.541768D+00
               MO Center= -6.0D-01,  1.1D+00, -3.5D-02, r^2= 9.4D-01
@@ -1470,17 +1575,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.473958  1 O  px                 3     -1.014304  1 O  px         
     11     -0.516280  2 H  s                 13      0.505084  3 H  s          
-     8      0.246152  1 O  py                10     -0.228246  2 H  s          
+     8      0.246152  1 O  py                10     -0.228245  2 H  s          
     12      0.210047  3 H  s                  4     -0.174627  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.641671D+00
+ Vector   13  Occ=0.000000D+00  E= 2.641670D+00
               MO Center= -6.2D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.982463  1 O  s                  2     -1.638395  1 O  s          
-     8      0.438279  1 O  py                11     -0.375906  2 H  s          
+     8      0.438279  1 O  py                11     -0.375907  2 H  s          
     13     -0.373455  3 H  s                 10     -0.259226  2 H  s          
-    12     -0.260378  3 H  s          
+    12     -0.260378  3 H  s                  4     -0.128475  1 O  py         
+     1      0.092263  1 O  s                  9     -0.091237  1 O  pz         
 
 
                      DFT Final Beta Molecular Orbital Analysis
@@ -1490,73 +1596,90 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981126  1 O  s          
+     1      0.981126  1 O  s                  2      0.107695  1 O  s          
+     6     -0.044016  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-9.031325D-01
+ Vector    2  Occ=1.000000D+00  E=-9.031328D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.674519  1 O  s                  1     -0.226163  1 O  s          
-     2      0.209401  1 O  s          
+     2      0.209401  1 O  s                 12      0.125908  3 H  s          
+    10      0.124763  2 H  s                  4      0.119968  1 O  py         
+     8      0.107961  1 O  py                13      0.033807  3 H  s          
+    11      0.032361  2 H  s                  5     -0.026236  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.773014D-01
+ Vector    3  Occ=1.000000D+00  E=-4.773017D-01
               MO Center= -6.3D-01,  1.4D+00, -9.2D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.412080  1 O  px                 7      0.342423  1 O  px         
     12     -0.231196  3 H  s                 10      0.228418  2 H  s          
-    13     -0.194923  3 H  s                 11      0.192195  2 H  s          
+    13     -0.194922  3 H  s                 11      0.192195  2 H  s          
+     4      0.053001  1 O  py                 8      0.040355  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.839778D-01
+ Vector    4  Occ=1.000000D+00  E=-2.839783D-01
               MO Center= -5.7D-01,  1.0D+00, -2.6D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.497796  1 O  py                 6     -0.451372  1 O  s          
-     4      0.433278  1 O  py         
+     4      0.433278  1 O  py                10      0.119690  2 H  s          
+    12      0.110020  3 H  s                 11      0.108483  2 H  s          
+     1      0.101815  1 O  s                 13      0.101991  3 H  s          
+     9     -0.085653  1 O  pz                 2     -0.080637  1 O  s          
 
- Vector    5  Occ=1.000000D+00  E=-2.104319D-01
+ Vector    5  Occ=1.000000D+00  E=-2.104322D-01
               MO Center= -6.0D-01,  1.2D+00, -4.1D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.617522  1 O  pz                 5      0.516428  1 O  pz         
+     8      0.116001  1 O  py                 4      0.094387  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 5.804903D-02
+ Vector    6  Occ=0.000000D+00  E= 5.804878D-02
               MO Center= -7.3D-01,  1.8D+00, -1.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.013370  1 O  s                 13     -0.850717  3 H  s          
     11     -0.784983  2 H  s                  8      0.416329  1 O  py         
-     4      0.234759  1 O  py         
+     4      0.234759  1 O  py                 1     -0.119488  1 O  s          
+    12     -0.113888  3 H  s                 10     -0.105378  2 H  s          
+     9     -0.088596  1 O  pz                 7     -0.084049  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.501163D-01
+ Vector    7  Occ=0.000000D+00  E= 1.501161D-01
               MO Center= -6.2D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.088170  2 H  s                 13     -1.036580  3 H  s          
      7     -0.721789  1 O  px                 3     -0.376562  1 O  px         
+     8     -0.112112  1 O  py                10      0.108180  2 H  s          
+    12     -0.101649  3 H  s                  4     -0.061031  1 O  py         
+     6     -0.031482  1 O  s          
 
- Vector    8  Occ=0.000000D+00  E= 8.994813D-01
+ Vector    8  Occ=0.000000D+00  E= 8.994810D-01
               MO Center= -7.7D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.029264  3 H  s                 10     -0.880801  2 H  s          
+    12      1.029264  3 H  s                 10     -0.880802  2 H  s          
     13     -0.830903  3 H  s                 11      0.742999  2 H  s          
      7      0.310329  1 O  px                 3      0.221729  1 O  px         
 
- Vector    9  Occ=0.000000D+00  E= 9.264667D-01
+ Vector    9  Occ=0.000000D+00  E= 9.264664D-01
               MO Center= -5.6D-01,  1.7D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.021203  2 H  s                 12      0.872875  3 H  s          
-    11     -0.621670  2 H  s                 13     -0.503296  3 H  s          
+    10      1.021202  2 H  s                 12      0.872875  3 H  s          
+    11     -0.621669  2 H  s                 13     -0.503297  3 H  s          
      4     -0.290347  1 O  py                 8     -0.167835  1 O  py         
+     2     -0.083620  1 O  s                  5      0.060003  1 O  pz         
+     1      0.055857  1 O  s                  9      0.035440  1 O  pz         
 
  Vector   10  Occ=0.000000D+00  E= 1.340357D+00
               MO Center= -5.9D-01,  1.2D+00, -5.3D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.988049  1 O  pz                 9     -0.927478  1 O  pz         
-     4      0.278782  1 O  py                 8     -0.276117  1 O  py         
+     4      0.278783  1 O  py                 8     -0.276118  1 O  py         
+     7      0.037621  1 O  px                 3     -0.035617  1 O  px         
 
  Vector   11  Occ=0.000000D+00  E= 1.382210D+00
               MO Center= -5.7D-01,  1.0D+00, -1.5D-02, r^2= 7.5D-01
@@ -1566,7 +1689,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9     -0.304809  1 O  pz                12     -0.296034  3 H  s          
     10     -0.292305  2 H  s                  5      0.275322  1 O  pz         
      6      0.206706  1 O  s                  7     -0.203145  1 O  px         
-     3      0.170981  1 O  px         
+     3      0.170981  1 O  px                 2      0.117246  1 O  s          
 
  Vector   12  Occ=0.000000D+00  E= 1.541768D+00
               MO Center= -6.0D-01,  1.1D+00, -3.5D-02, r^2= 9.4D-01
@@ -1574,17 +1697,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.473958  1 O  px                 3     -1.014304  1 O  px         
     11     -0.516280  2 H  s                 13      0.505084  3 H  s          
-     8      0.246152  1 O  py                10     -0.228246  2 H  s          
+     8      0.246152  1 O  py                10     -0.228245  2 H  s          
     12      0.210047  3 H  s                  4     -0.174627  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.641671D+00
+ Vector   13  Occ=0.000000D+00  E= 2.641670D+00
               MO Center= -6.2D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.982463  1 O  s                  2     -1.638395  1 O  s          
-     8      0.438279  1 O  py                11     -0.375906  2 H  s          
+     8      0.438279  1 O  py                11     -0.375907  2 H  s          
     13     -0.373455  3 H  s                 10     -0.259226  2 H  s          
-    12     -0.260378  3 H  s          
+    12     -0.260378  3 H  s                  4     -0.128475  1 O  py         
+     1      0.092263  1 O  s                  9     -0.091237  1 O  pz         
 
 
    alpha - beta orbital overlaps 
@@ -1624,21 +1748,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
      1   1 0 0     -0.135366      5.697871      5.697871    -11.531108
-     1   0 1 0      0.919886    -11.568163    -11.568163     24.056212
+     1   0 1 0      0.919887    -11.568163    -11.568163     24.056212
      1   0 0 1     -0.192552      0.572687      0.572687     -1.337926
 
-     2   2 0 0     -2.596611    -10.141339    -10.141339     17.686067
-     2   1 1 0     -1.174467     13.101327     13.101327    -27.377122
+     2   2 0 0     -2.596610    -10.141339    -10.141339     17.686067
+     2   1 1 0     -1.174468     13.101327     13.101327    -27.377122
      2   1 0 1      0.236826     -0.655415     -0.655415      1.547656
-     2   0 2 0      0.022527    -29.797746    -29.797746     59.618019
-     2   0 1 1     -0.723000      1.426696      1.426696     -3.576392
-     2   0 0 2     -4.984832     -2.619274     -2.619274      0.253717
+     2   0 2 0      0.022530    -29.797744    -29.797744     59.618019
+     2   0 1 1     -0.723001      1.426696      1.426696     -3.576392
+     2   0 0 2     -4.984831     -2.619274     -2.619274      0.253717
 
 
- Parallel integral file used       4 records with       0 large values
-
-
- Task  times  cpu:        8.3s     wall:        8.3s
+ Task  times  cpu:        3.5s     wall:        3.5s
 
 
                                 NWChem Input Module
@@ -1664,6 +1785,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
   Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
 
             General Information
             -------------------
@@ -1676,12 +1799,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    13
                      number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -1715,23 +1838,23 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-10
 
   movecs_read: failing reading from ./h2o1.movecs
    Duplicating RHF/ROHF vectors for UHF
@@ -1740,7 +1863,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 Water dimer DFT using fragment initial guess
 
-   Time after variat. SCF:     11.7
+  WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs
+   Time after variat. SCF:      5.3
  
  == Preparing Frozen Density Embedding Matrix ==
  (*) Nuclear contributions complete
@@ -1752,54 +1876,47 @@ Water dimer DFT using fragment initial guess
 
  Grid_pts file          = ./dimer.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     41        Max. recs in file   =   1079994
+ Max. records in memory =     41        Max. recs in file   = 253312716
 
  (*) Electronic contributions complete
  == Created Frozen Density Embedding Matrix ==
  
-   Time prior to 1st pass:     13.8
-
- #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./dimer.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 202514
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+   Time prior to 1st pass:      6.7
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.47            12470544
-          Stack Space remaining (MW):       13.11            13106940
+           Heap Space remaining (MW):        0.00                  44
+          Stack Space remaining (MW):       26.21            26214140
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.6820533263 -8.48D+01  4.74D-03  7.54D-04    14.9
+ d= 0,ls=0.0,diis     1    -75.6820581203 -8.48D+01  4.74D-03  7.54D-04     7.0
                                                      4.74D-03  7.54D-04
- d= 0,ls=0.0,diis     2    -75.6819388758  1.14D-04  1.18D-03  3.43D-04    15.8
+ d= 0,ls=0.0,diis     2    -75.6819436948  1.14D-04  1.18D-03  3.43D-04     7.3
                                                      1.18D-03  3.43D-04
- d= 0,ls=0.0,diis     3    -75.6820669291 -1.28D-04  3.70D-04  1.80D-04    16.8
+ d= 0,ls=0.0,diis     3    -75.6820717082 -1.28D-04  3.70D-04  1.80D-04     7.5
                                                      3.70D-04  1.80D-04
- d= 0,ls=0.0,diis     4    -75.6821566018 -8.97D-05  1.66D-05  5.63D-08    17.8
+ d= 0,ls=0.0,diis     4    -75.6821613819 -8.97D-05  1.66D-05  5.63D-08     7.8
                                                      1.66D-05  5.63D-08
- d= 0,ls=0.0,diis     5    -75.6821541574  2.44D-06  3.55D-06  2.10D-09    18.8
+ d= 0,ls=0.0,diis     5    -75.6821589377  2.44D-06  3.55D-06  2.10D-09     8.0
                                                      3.55D-06  2.10D-09
- d= 0,ls=0.0,diis     6    -75.6821543180 -1.61D-07  2.68D-07  1.99D-11    19.9
+ d= 0,ls=0.0,diis     6    -75.6821590981 -1.60D-07  2.68D-07  1.99D-11     8.3
                                                      2.68D-07  1.99D-11
+ d= 0,ls=0.0,diis     7    -75.6821590942  3.96D-09  4.50D-09  1.00D-14     8.5
+                                                     4.50D-09  1.00D-14
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis     8    -75.6821590943 -1.30D-10  1.40D-10  6.49D-18     8.8
+                                                     1.40D-10  6.49D-18
 
 
-         Total DFT energy =      -75.682154317960
-      One electron energy =     -122.895925194084
-           Coulomb energy =       46.903011660156
-    Exchange-Corr. energy =       -8.795875881654
+         Total DFT energy =      -75.682159094303
+      One electron energy =     -122.895943133273
+           Coulomb energy =       46.903026528969
+    Exchange-Corr. energy =       -8.795877587621
  Nuclear repulsion energy =        9.106635097621
 
- Numeric. integr. density =       10.000000020343
+ Numeric. integr. density =        9.999999999952
 
-     Total iterative time =      6.0s
+     Total iterative time =      2.0s
 
 
 
@@ -1810,73 +1927,90 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981126  1 O  s          
+     1      0.981126  1 O  s                  2      0.107695  1 O  s          
+     6     -0.044016  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-9.031325D-01
+ Vector    2  Occ=1.000000D+00  E=-9.031328D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.674519  1 O  s                  1     -0.226163  1 O  s          
-     2      0.209401  1 O  s          
+     2      0.209401  1 O  s                 12      0.125908  3 H  s          
+    10      0.124763  2 H  s                  4      0.119968  1 O  py         
+     8      0.107961  1 O  py                13      0.033807  3 H  s          
+    11      0.032361  2 H  s                  5     -0.026236  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.773014D-01
+ Vector    3  Occ=1.000000D+00  E=-4.773017D-01
               MO Center= -6.3D-01,  1.4D+00, -9.2D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.412080  1 O  px                 7      0.342423  1 O  px         
     12     -0.231196  3 H  s                 10      0.228418  2 H  s          
-    13     -0.194923  3 H  s                 11      0.192195  2 H  s          
+    13     -0.194922  3 H  s                 11      0.192195  2 H  s          
+     4      0.053001  1 O  py                 8      0.040355  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.839778D-01
+ Vector    4  Occ=1.000000D+00  E=-2.839783D-01
               MO Center= -5.7D-01,  1.0D+00, -2.6D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.497796  1 O  py                 6     -0.451372  1 O  s          
-     4      0.433278  1 O  py         
+     4      0.433278  1 O  py                10      0.119690  2 H  s          
+    12      0.110020  3 H  s                 11      0.108483  2 H  s          
+     1      0.101815  1 O  s                 13      0.101991  3 H  s          
+     9     -0.085653  1 O  pz                 2     -0.080637  1 O  s          
 
- Vector    5  Occ=1.000000D+00  E=-2.104319D-01
+ Vector    5  Occ=1.000000D+00  E=-2.104322D-01
               MO Center= -6.0D-01,  1.2D+00, -4.1D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.617522  1 O  pz                 5      0.516428  1 O  pz         
+     8      0.116001  1 O  py                 4      0.094387  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 5.804903D-02
+ Vector    6  Occ=0.000000D+00  E= 5.804878D-02
               MO Center= -7.3D-01,  1.8D+00, -1.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.013370  1 O  s                 13     -0.850717  3 H  s          
     11     -0.784983  2 H  s                  8      0.416329  1 O  py         
-     4      0.234759  1 O  py         
+     4      0.234759  1 O  py                 1     -0.119488  1 O  s          
+    12     -0.113888  3 H  s                 10     -0.105378  2 H  s          
+     9     -0.088596  1 O  pz                 7     -0.084049  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.501163D-01
+ Vector    7  Occ=0.000000D+00  E= 1.501161D-01
               MO Center= -6.2D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.088170  2 H  s                 13     -1.036580  3 H  s          
      7     -0.721789  1 O  px                 3     -0.376562  1 O  px         
+     8     -0.112112  1 O  py                10      0.108180  2 H  s          
+    12     -0.101649  3 H  s                  4     -0.061031  1 O  py         
+     6     -0.031482  1 O  s          
 
- Vector    8  Occ=0.000000D+00  E= 8.994813D-01
+ Vector    8  Occ=0.000000D+00  E= 8.994810D-01
               MO Center= -7.7D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.029264  3 H  s                 10     -0.880801  2 H  s          
+    12      1.029264  3 H  s                 10     -0.880802  2 H  s          
     13     -0.830903  3 H  s                 11      0.742999  2 H  s          
      7      0.310329  1 O  px                 3      0.221729  1 O  px         
 
- Vector    9  Occ=0.000000D+00  E= 9.264667D-01
+ Vector    9  Occ=0.000000D+00  E= 9.264664D-01
               MO Center= -5.6D-01,  1.7D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.021203  2 H  s                 12      0.872875  3 H  s          
-    11     -0.621670  2 H  s                 13     -0.503296  3 H  s          
+    10      1.021202  2 H  s                 12      0.872875  3 H  s          
+    11     -0.621669  2 H  s                 13     -0.503297  3 H  s          
      4     -0.290347  1 O  py                 8     -0.167835  1 O  py         
+     2     -0.083620  1 O  s                  5      0.060003  1 O  pz         
+     1      0.055857  1 O  s                  9      0.035440  1 O  pz         
 
  Vector   10  Occ=0.000000D+00  E= 1.340357D+00
               MO Center= -5.9D-01,  1.2D+00, -5.3D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.988049  1 O  pz                 9     -0.927478  1 O  pz         
-     4      0.278782  1 O  py                 8     -0.276117  1 O  py         
+     4      0.278783  1 O  py                 8     -0.276118  1 O  py         
+     7      0.037621  1 O  px                 3     -0.035617  1 O  px         
 
  Vector   11  Occ=0.000000D+00  E= 1.382210D+00
               MO Center= -5.7D-01,  1.0D+00, -1.5D-02, r^2= 7.5D-01
@@ -1886,7 +2020,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9     -0.304809  1 O  pz                12     -0.296034  3 H  s          
     10     -0.292305  2 H  s                  5      0.275322  1 O  pz         
      6      0.206706  1 O  s                  7     -0.203145  1 O  px         
-     3      0.170981  1 O  px         
+     3      0.170981  1 O  px                 2      0.117246  1 O  s          
 
  Vector   12  Occ=0.000000D+00  E= 1.541768D+00
               MO Center= -6.0D-01,  1.1D+00, -3.5D-02, r^2= 9.4D-01
@@ -1894,17 +2028,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.473958  1 O  px                 3     -1.014304  1 O  px         
     11     -0.516280  2 H  s                 13      0.505084  3 H  s          
-     8      0.246152  1 O  py                10     -0.228246  2 H  s          
+     8      0.246152  1 O  py                10     -0.228245  2 H  s          
     12      0.210047  3 H  s                  4     -0.174627  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.641671D+00
+ Vector   13  Occ=0.000000D+00  E= 2.641670D+00
               MO Center= -6.2D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.982463  1 O  s                  2     -1.638395  1 O  s          
-     8      0.438279  1 O  py                11     -0.375906  2 H  s          
+     8      0.438279  1 O  py                11     -0.375907  2 H  s          
     13     -0.373455  3 H  s                 10     -0.259226  2 H  s          
-    12     -0.260378  3 H  s          
+    12     -0.260378  3 H  s                  4     -0.128475  1 O  py         
+     1      0.092263  1 O  s                  9     -0.091237  1 O  pz         
 
 
                      DFT Final Beta Molecular Orbital Analysis
@@ -1914,73 +2049,90 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981126  1 O  s          
+     1      0.981126  1 O  s                  2      0.107695  1 O  s          
+     6     -0.044016  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-9.031325D-01
+ Vector    2  Occ=1.000000D+00  E=-9.031328D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.674519  1 O  s                  1     -0.226163  1 O  s          
-     2      0.209401  1 O  s          
+     2      0.209401  1 O  s                 12      0.125908  3 H  s          
+    10      0.124763  2 H  s                  4      0.119968  1 O  py         
+     8      0.107961  1 O  py                13      0.033807  3 H  s          
+    11      0.032361  2 H  s                  5     -0.026236  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.773014D-01
+ Vector    3  Occ=1.000000D+00  E=-4.773017D-01
               MO Center= -6.3D-01,  1.4D+00, -9.2D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.412080  1 O  px                 7      0.342423  1 O  px         
     12     -0.231196  3 H  s                 10      0.228418  2 H  s          
-    13     -0.194923  3 H  s                 11      0.192195  2 H  s          
+    13     -0.194922  3 H  s                 11      0.192195  2 H  s          
+     4      0.053001  1 O  py                 8      0.040355  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.839778D-01
+ Vector    4  Occ=1.000000D+00  E=-2.839783D-01
               MO Center= -5.7D-01,  1.0D+00, -2.6D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.497796  1 O  py                 6     -0.451372  1 O  s          
-     4      0.433278  1 O  py         
+     4      0.433278  1 O  py                10      0.119690  2 H  s          
+    12      0.110020  3 H  s                 11      0.108483  2 H  s          
+     1      0.101815  1 O  s                 13      0.101991  3 H  s          
+     9     -0.085653  1 O  pz                 2     -0.080637  1 O  s          
 
- Vector    5  Occ=1.000000D+00  E=-2.104319D-01
+ Vector    5  Occ=1.000000D+00  E=-2.104322D-01
               MO Center= -6.0D-01,  1.2D+00, -4.1D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.617522  1 O  pz                 5      0.516428  1 O  pz         
+     8      0.116001  1 O  py                 4      0.094387  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 5.804903D-02
+ Vector    6  Occ=0.000000D+00  E= 5.804878D-02
               MO Center= -7.3D-01,  1.8D+00, -1.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.013370  1 O  s                 13     -0.850717  3 H  s          
     11     -0.784983  2 H  s                  8      0.416329  1 O  py         
-     4      0.234759  1 O  py         
+     4      0.234759  1 O  py                 1     -0.119488  1 O  s          
+    12     -0.113888  3 H  s                 10     -0.105378  2 H  s          
+     9     -0.088596  1 O  pz                 7     -0.084049  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.501163D-01
+ Vector    7  Occ=0.000000D+00  E= 1.501161D-01
               MO Center= -6.2D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.088170  2 H  s                 13     -1.036580  3 H  s          
      7     -0.721789  1 O  px                 3     -0.376562  1 O  px         
+     8     -0.112112  1 O  py                10      0.108180  2 H  s          
+    12     -0.101649  3 H  s                  4     -0.061031  1 O  py         
+     6     -0.031482  1 O  s          
 
- Vector    8  Occ=0.000000D+00  E= 8.994813D-01
+ Vector    8  Occ=0.000000D+00  E= 8.994810D-01
               MO Center= -7.7D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.029264  3 H  s                 10     -0.880801  2 H  s          
+    12      1.029264  3 H  s                 10     -0.880802  2 H  s          
     13     -0.830903  3 H  s                 11      0.742999  2 H  s          
      7      0.310329  1 O  px                 3      0.221729  1 O  px         
 
- Vector    9  Occ=0.000000D+00  E= 9.264667D-01
+ Vector    9  Occ=0.000000D+00  E= 9.264664D-01
               MO Center= -5.6D-01,  1.7D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.021203  2 H  s                 12      0.872875  3 H  s          
-    11     -0.621670  2 H  s                 13     -0.503296  3 H  s          
+    10      1.021202  2 H  s                 12      0.872875  3 H  s          
+    11     -0.621669  2 H  s                 13     -0.503297  3 H  s          
      4     -0.290347  1 O  py                 8     -0.167835  1 O  py         
+     2     -0.083620  1 O  s                  5      0.060003  1 O  pz         
+     1      0.055857  1 O  s                  9      0.035440  1 O  pz         
 
  Vector   10  Occ=0.000000D+00  E= 1.340357D+00
               MO Center= -5.9D-01,  1.2D+00, -5.3D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.988049  1 O  pz                 9     -0.927478  1 O  pz         
-     4      0.278782  1 O  py                 8     -0.276117  1 O  py         
+     4      0.278783  1 O  py                 8     -0.276118  1 O  py         
+     7      0.037621  1 O  px                 3     -0.035617  1 O  px         
 
  Vector   11  Occ=0.000000D+00  E= 1.382210D+00
               MO Center= -5.7D-01,  1.0D+00, -1.5D-02, r^2= 7.5D-01
@@ -1990,7 +2142,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9     -0.304809  1 O  pz                12     -0.296034  3 H  s          
     10     -0.292305  2 H  s                  5      0.275322  1 O  pz         
      6      0.206706  1 O  s                  7     -0.203145  1 O  px         
-     3      0.170981  1 O  px         
+     3      0.170981  1 O  px                 2      0.117246  1 O  s          
 
  Vector   12  Occ=0.000000D+00  E= 1.541768D+00
               MO Center= -6.0D-01,  1.1D+00, -3.5D-02, r^2= 9.4D-01
@@ -1998,17 +2150,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.473958  1 O  px                 3     -1.014304  1 O  px         
     11     -0.516280  2 H  s                 13      0.505084  3 H  s          
-     8      0.246152  1 O  py                10     -0.228246  2 H  s          
+     8      0.246152  1 O  py                10     -0.228245  2 H  s          
     12      0.210047  3 H  s                  4     -0.174627  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.641671D+00
+ Vector   13  Occ=0.000000D+00  E= 2.641670D+00
               MO Center= -6.2D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.982463  1 O  s                  2     -1.638395  1 O  s          
-     8      0.438279  1 O  py                11     -0.375906  2 H  s          
+     8      0.438279  1 O  py                11     -0.375907  2 H  s          
     13     -0.373455  3 H  s                 10     -0.259226  2 H  s          
-    12     -0.260378  3 H  s          
+    12     -0.260378  3 H  s                  4     -0.128475  1 O  py         
+     1      0.092263  1 O  s                  9     -0.091237  1 O  pz         
 
 
    alpha - beta orbital overlaps 
@@ -2048,21 +2201,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
      1   1 0 0     -0.135366      5.697871      5.697871    -11.531108
-     1   0 1 0      0.919886    -11.568163    -11.568163     24.056212
+     1   0 1 0      0.919887    -11.568163    -11.568163     24.056212
      1   0 0 1     -0.192552      0.572687      0.572687     -1.337926
 
-     2   2 0 0     -2.596611    -10.141339    -10.141339     17.686067
-     2   1 1 0     -1.174467     13.101327     13.101327    -27.377122
+     2   2 0 0     -2.596610    -10.141339    -10.141339     17.686067
+     2   1 1 0     -1.174468     13.101327     13.101327    -27.377122
      2   1 0 1      0.236826     -0.655415     -0.655415      1.547656
-     2   0 2 0      0.022527    -29.797746    -29.797746     59.618019
-     2   0 1 1     -0.723000      1.426696      1.426696     -3.576392
-     2   0 0 2     -4.984832     -2.619274     -2.619274      0.253717
+     2   0 2 0      0.022530    -29.797744    -29.797744     59.618019
+     2   0 1 1     -0.723001      1.426696      1.426696     -3.576392
+     2   0 0 2     -4.984831     -2.619274     -2.619274      0.253717
 
 
- Parallel integral file used       4 records with       0 large values
-
-
- Task  times  cpu:        8.2s     wall:        8.3s
+ Task  times  cpu:        3.5s     wall:        3.5s
 
 
                                 NWChem Input Module
@@ -2088,6 +2238,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
   Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
 
             General Information
             -------------------
@@ -2100,12 +2252,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    13
                      number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -2139,23 +2291,23 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-10
 
   movecs_read: failing reading from ./h2o1.movecs
    Duplicating RHF/ROHF vectors for UHF
@@ -2164,7 +2316,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 Water dimer DFT using fragment initial guess
 
-   Time after variat. SCF:     19.9
+  WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs
+   Time after variat. SCF:      8.8
  
  == Preparing Frozen Density Embedding Matrix ==
  (*) Nuclear contributions complete
@@ -2176,56 +2329,56 @@ Water dimer DFT using fragment initial guess
 
  Grid_pts file          = ./dimer.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     41        Max. recs in file   =   1079994
+ Max. records in memory =     41        Max. recs in file   = 253312716
 
  (*) Electronic contributions complete
  == Created Frozen Density Embedding Matrix ==
  
-   Time prior to 1st pass:     22.1
-
- #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./dimer.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 202514
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+   Time prior to 1st pass:     10.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.47            12470544
-          Stack Space remaining (MW):       13.11            13106940
+           Heap Space remaining (MW):        0.00                  44
+          Stack Space remaining (MW):       26.21            26214140
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.8452259511 -8.50D+01  4.20D-03  2.75D-03    23.5
+ d= 0,ls=0.0,diis     1    -75.8452303573 -8.50D+01  4.20D-03  2.75D-03    10.8
                                                      4.20D-03  2.75D-03
- d= 0,ls=0.0,diis     2    -75.8377729299  7.45D-03  1.87D-03  1.68D-03    25.0
+ d= 0,ls=0.0,diis     2    -75.8377774371  7.45D-03  1.87D-03  1.68D-03    11.4
                                                      1.87D-03  1.68D-03
- d= 0,ls=0.0,diis     3    -75.8393469984 -1.57D-03  7.55D-04  3.24D-04    26.5
-                                                     7.55D-04  3.24D-04
- d= 0,ls=0.0,diis     4    -75.8394937787 -1.47D-04  8.90D-05  2.04D-06    27.9
+ d= 0,ls=0.0,diis     3    -75.8393514164 -1.57D-03  7.54D-04  3.24D-04    12.0
+                                                     7.54D-04  3.24D-04
+ d= 0,ls=0.0,diis     4    -75.8394981820 -1.47D-04  8.90D-05  2.04D-06    12.6
                                                      8.90D-05  2.04D-06
- d= 0,ls=0.0,diis     5    -75.8394581460  3.56D-05  1.31D-05  2.61D-08    29.5
+ d= 0,ls=0.0,diis     5    -75.8394625495  3.56D-05  1.31D-05  2.61D-08    13.2
                                                      1.31D-05  2.61D-08
- d= 0,ls=0.0,diis     6    -75.8394596661 -1.52D-06  5.23D-07  6.86D-11    30.9
+ d= 0,ls=0.0,diis     6    -75.8394640695 -1.52D-06  5.23D-07  6.86D-11    13.8
                                                      5.23D-07  6.86D-11
- d= 0,ls=0.0,diis     7    -75.8394597428 -7.66D-08  9.15D-09  4.55D-14    32.4
+ d= 0,ls=0.0,diis     7    -75.8394641461 -7.66D-08  9.15D-09  4.55D-14    14.4
                                                      9.15D-09  4.55D-14
+ d= 0,ls=0.0,diis     8    -75.8394641439  2.23D-09  4.48D-10  9.31D-17    15.0
+                                                     4.48D-10  9.31D-17
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis     9    -75.8394641440 -7.64D-11  5.38D-11  1.74D-19    15.5
+                                                     5.38D-11  1.74D-19
 
 
-         Total DFT energy =      -75.839459742767
-      One electron energy =     -123.120304607943
-           Coulomb energy =       46.984183138722
-    Exchange-Corr. energy =       -8.809973371167
+         Total DFT energy =      -75.839464143963
+      One electron energy =     -123.120310560320
+           Coulomb energy =       46.984184785789
+    Exchange-Corr. energy =       -8.809973467053
  Nuclear repulsion energy =        9.106635097621
 
- Numeric. integr. density =        9.999999994942
+ Numeric. integr. density =        9.999999999952
 
-     Total iterative time =     10.3s
+     Total iterative time =      5.3s
 
 
 
@@ -2236,75 +2389,91 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981089  1 O  s          
+     1      0.981089  1 O  s                  2      0.107856  1 O  s          
+     6     -0.044075  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-8.958563D-01
+ Vector    2  Occ=1.000000D+00  E=-8.958566D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.672486  1 O  s                  1     -0.225510  1 O  s          
-     2      0.209236  1 O  s          
+     6      0.672487  1 O  s                  1     -0.225510  1 O  s          
+     2      0.209236  1 O  s                 10      0.126923  2 H  s          
+    12      0.123645  3 H  s                  4      0.122605  1 O  py         
+     8      0.120871  1 O  py                13      0.031909  3 H  s          
+    11      0.030922  2 H  s                  5     -0.025645  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.687929D-01
+ Vector    3  Occ=1.000000D+00  E=-4.687933D-01
               MO Center= -6.3D-01,  1.4D+00, -9.3D-02, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.411526  1 O  px                 7      0.332631  1 O  px         
-    10      0.235689  2 H  s                 12     -0.231909  3 H  s          
+    10      0.235689  2 H  s                 12     -0.231908  3 H  s          
     13     -0.200196  3 H  s                 11      0.192183  2 H  s          
+     4      0.060612  1 O  py                 8      0.056628  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.523335D-01
+ Vector    4  Occ=1.000000D+00  E=-2.523340D-01
               MO Center= -5.9D-01,  1.0D+00, -1.3D-02, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494663  1 O  s                  8     -0.451149  1 O  py         
-     4     -0.434200  1 O  py         
+     6      0.494662  1 O  s                  8     -0.451149  1 O  py         
+     4     -0.434200  1 O  py                13     -0.142941  3 H  s          
+    12     -0.128435  3 H  s                 11     -0.126956  2 H  s          
+     9      0.121324  1 O  pz                10     -0.114238  2 H  s          
+     1     -0.110147  1 O  s                  5      0.110204  1 O  pz         
 
- Vector    5  Occ=1.000000D+00  E=-2.004908D-01
+ Vector    5  Occ=1.000000D+00  E=-2.004912D-01
               MO Center= -5.9D-01,  1.2D+00, -5.7D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.610446  1 O  pz                 5      0.511412  1 O  pz         
+     8      0.141609  1 O  py                 4      0.124753  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 6.807495D-02
+ Vector    6  Occ=0.000000D+00  E= 6.807492D-02
               MO Center= -7.2D-01,  1.8D+00, -1.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.995966  1 O  s                 13     -0.838885  3 H  s          
     11     -0.787965  2 H  s                  8      0.421367  1 O  py         
-     4      0.263049  1 O  py         
+     4      0.263049  1 O  py                 1     -0.114145  1 O  s          
+    10     -0.109236  2 H  s                 12     -0.096573  3 H  s          
+     9     -0.088107  1 O  pz                 7     -0.069704  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.564412D-01
+ Vector    7  Occ=0.000000D+00  E= 1.564411D-01
               MO Center= -6.3D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.082004  2 H  s                 13     -1.045991  3 H  s          
-     7     -0.720989  1 O  px                 3     -0.379439  1 O  px         
+     7     -0.720988  1 O  px                 3     -0.379439  1 O  px         
+     8     -0.109258  1 O  py                10      0.106046  2 H  s          
+    12     -0.095405  3 H  s                  4     -0.054014  1 O  py         
 
- Vector    8  Occ=0.000000D+00  E= 9.117013D-01
+ Vector    8  Occ=0.000000D+00  E= 9.117011D-01
               MO Center= -8.5D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.070684  3 H  s                 13     -0.859116  3 H  s          
+    12      1.070683  3 H  s                 13     -0.859116  3 H  s          
     10     -0.819584  2 H  s                 11      0.713473  2 H  s          
      7      0.288410  1 O  px                 3      0.243860  1 O  px         
+     8      0.028731  1 O  py         
 
- Vector    9  Occ=0.000000D+00  E= 9.326984D-01
+ Vector    9  Occ=0.000000D+00  E= 9.326982D-01
               MO Center= -4.7D-01,  1.8D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      1.072016  2 H  s                 12      0.815162  3 H  s          
     11     -0.670252  2 H  s                 13     -0.448134  3 H  s          
      4     -0.281139  1 O  py                 8     -0.177140  1 O  py         
+     2     -0.085049  1 O  s                  5      0.060832  1 O  pz         
+     1      0.056120  1 O  s                  9      0.035332  1 O  pz         
 
- Vector   10  Occ=0.000000D+00  E= 1.356984D+00
+ Vector   10  Occ=0.000000D+00  E= 1.356983D+00
               MO Center= -5.9D-01,  1.2D+00, -4.4D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.013608  1 O  pz                 9     -0.958039  1 O  pz         
-     4      0.162430  1 O  py         
+     4      0.162430  1 O  py                 8     -0.144067  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 1.450288D+00
+ Vector   11  Occ=0.000000D+00  E= 1.450287D+00
               MO Center= -6.1D-01,  1.0D+00, -2.4D-02, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -2312,14 +2481,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     10     -0.304390  2 H  s                 12     -0.274918  3 H  s          
      6      0.233414  1 O  s                  9     -0.192857  1 O  pz         
     11     -0.161164  2 H  s                  5      0.153576  1 O  pz         
+     2      0.091613  1 O  s                  1     -0.046790  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.571440D+00
+ Vector   12  Occ=0.000000D+00  E= 1.571439D+00
               MO Center= -5.5D-01,  1.1D+00, -3.3D-02, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.497023  1 O  px                 3     -1.022566  1 O  px         
     13      0.510883  3 H  s                 11     -0.478367  2 H  s          
-    12      0.266420  3 H  s                 10     -0.200832  2 H  s          
+    12      0.266419  3 H  s                 10     -0.200832  2 H  s          
+     8      0.061472  1 O  py                 6     -0.036048  1 O  s          
 
  Vector   13  Occ=0.000000D+00  E= 2.652350D+00
               MO Center= -6.1D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
@@ -2328,7 +2499,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      6      1.978428  1 O  s                  2     -1.639712  1 O  s          
      8      0.420321  1 O  py                11     -0.375009  2 H  s          
     13     -0.368390  3 H  s                 10     -0.258269  2 H  s          
-    12     -0.253722  3 H  s          
+    12     -0.253723  3 H  s                  4     -0.116378  1 O  py         
+     1      0.092949  1 O  s                  9     -0.090615  1 O  pz         
 
 
                      DFT Final Beta Molecular Orbital Analysis
@@ -2338,75 +2510,91 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981089  1 O  s          
+     1      0.981089  1 O  s                  2      0.107856  1 O  s          
+     6     -0.044075  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-8.958563D-01
+ Vector    2  Occ=1.000000D+00  E=-8.958566D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.672486  1 O  s                  1     -0.225510  1 O  s          
-     2      0.209236  1 O  s          
+     6      0.672487  1 O  s                  1     -0.225510  1 O  s          
+     2      0.209236  1 O  s                 10      0.126923  2 H  s          
+    12      0.123645  3 H  s                  4      0.122605  1 O  py         
+     8      0.120871  1 O  py                13      0.031909  3 H  s          
+    11      0.030922  2 H  s                  5     -0.025645  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.687929D-01
+ Vector    3  Occ=1.000000D+00  E=-4.687933D-01
               MO Center= -6.3D-01,  1.4D+00, -9.3D-02, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.411526  1 O  px                 7      0.332631  1 O  px         
-    10      0.235689  2 H  s                 12     -0.231909  3 H  s          
+    10      0.235689  2 H  s                 12     -0.231908  3 H  s          
     13     -0.200196  3 H  s                 11      0.192183  2 H  s          
+     4      0.060612  1 O  py                 8      0.056628  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.523335D-01
+ Vector    4  Occ=1.000000D+00  E=-2.523340D-01
               MO Center= -5.9D-01,  1.0D+00, -1.3D-02, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494663  1 O  s                  8     -0.451149  1 O  py         
-     4     -0.434200  1 O  py         
+     6      0.494662  1 O  s                  8     -0.451149  1 O  py         
+     4     -0.434200  1 O  py                13     -0.142941  3 H  s          
+    12     -0.128435  3 H  s                 11     -0.126956  2 H  s          
+     9      0.121324  1 O  pz                10     -0.114238  2 H  s          
+     1     -0.110147  1 O  s                  5      0.110204  1 O  pz         
 
- Vector    5  Occ=1.000000D+00  E=-2.004908D-01
+ Vector    5  Occ=1.000000D+00  E=-2.004912D-01
               MO Center= -5.9D-01,  1.2D+00, -5.7D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.610446  1 O  pz                 5      0.511412  1 O  pz         
+     8      0.141609  1 O  py                 4      0.124753  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 6.807495D-02
+ Vector    6  Occ=0.000000D+00  E= 6.807492D-02
               MO Center= -7.2D-01,  1.8D+00, -1.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.995966  1 O  s                 13     -0.838885  3 H  s          
     11     -0.787965  2 H  s                  8      0.421367  1 O  py         
-     4      0.263049  1 O  py         
+     4      0.263049  1 O  py                 1     -0.114145  1 O  s          
+    10     -0.109236  2 H  s                 12     -0.096573  3 H  s          
+     9     -0.088107  1 O  pz                 7     -0.069704  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.564412D-01
+ Vector    7  Occ=0.000000D+00  E= 1.564411D-01
               MO Center= -6.3D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.082004  2 H  s                 13     -1.045991  3 H  s          
-     7     -0.720989  1 O  px                 3     -0.379439  1 O  px         
+     7     -0.720988  1 O  px                 3     -0.379439  1 O  px         
+     8     -0.109258  1 O  py                10      0.106046  2 H  s          
+    12     -0.095405  3 H  s                  4     -0.054014  1 O  py         
 
- Vector    8  Occ=0.000000D+00  E= 9.117013D-01
+ Vector    8  Occ=0.000000D+00  E= 9.117011D-01
               MO Center= -8.5D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.070684  3 H  s                 13     -0.859116  3 H  s          
+    12      1.070683  3 H  s                 13     -0.859116  3 H  s          
     10     -0.819584  2 H  s                 11      0.713473  2 H  s          
      7      0.288410  1 O  px                 3      0.243860  1 O  px         
+     8      0.028731  1 O  py         
 
- Vector    9  Occ=0.000000D+00  E= 9.326984D-01
+ Vector    9  Occ=0.000000D+00  E= 9.326982D-01
               MO Center= -4.7D-01,  1.8D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      1.072016  2 H  s                 12      0.815162  3 H  s          
     11     -0.670252  2 H  s                 13     -0.448134  3 H  s          
      4     -0.281139  1 O  py                 8     -0.177140  1 O  py         
+     2     -0.085049  1 O  s                  5      0.060832  1 O  pz         
+     1      0.056120  1 O  s                  9      0.035332  1 O  pz         
 
- Vector   10  Occ=0.000000D+00  E= 1.356984D+00
+ Vector   10  Occ=0.000000D+00  E= 1.356983D+00
               MO Center= -5.9D-01,  1.2D+00, -4.4D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.013608  1 O  pz                 9     -0.958039  1 O  pz         
-     4      0.162430  1 O  py         
+     4      0.162430  1 O  py                 8     -0.144067  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 1.450288D+00
+ Vector   11  Occ=0.000000D+00  E= 1.450287D+00
               MO Center= -6.1D-01,  1.0D+00, -2.4D-02, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -2414,14 +2602,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     10     -0.304390  2 H  s                 12     -0.274918  3 H  s          
      6      0.233414  1 O  s                  9     -0.192857  1 O  pz         
     11     -0.161164  2 H  s                  5      0.153576  1 O  pz         
+     2      0.091613  1 O  s                  1     -0.046790  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.571440D+00
+ Vector   12  Occ=0.000000D+00  E= 1.571439D+00
               MO Center= -5.5D-01,  1.1D+00, -3.3D-02, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.497023  1 O  px                 3     -1.022566  1 O  px         
     13      0.510883  3 H  s                 11     -0.478367  2 H  s          
-    12      0.266420  3 H  s                 10     -0.200832  2 H  s          
+    12      0.266419  3 H  s                 10     -0.200832  2 H  s          
+     8      0.061472  1 O  py                 6     -0.036048  1 O  s          
 
  Vector   13  Occ=0.000000D+00  E= 2.652350D+00
               MO Center= -6.1D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
@@ -2430,7 +2620,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      6      1.978428  1 O  s                  2     -1.639712  1 O  s          
      8      0.420321  1 O  py                11     -0.375009  2 H  s          
     13     -0.368390  3 H  s                 10     -0.258269  2 H  s          
-    12     -0.253722  3 H  s          
+    12     -0.253723  3 H  s                  4     -0.116378  1 O  py         
+     1      0.092949  1 O  s                  9     -0.090615  1 O  pz         
 
 
    alpha - beta orbital overlaps 
@@ -2449,7 +2640,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      --------------------------
      Expectation value of S2:  
      --------------------------
-      <S2> =     -0.0000 (Exact =     0.0000)
+      <S2> =      0.0000 (Exact =     0.0000)
 
 
  center of mass
@@ -2469,22 +2660,19 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
-     1   1 0 0     -0.076114      5.727497      5.727497    -11.531108
-     1   0 1 0      0.829121    -11.613546    -11.613546     24.056212
+     1   1 0 0     -0.076115      5.727497      5.727497    -11.531108
+     1   0 1 0      0.829122    -11.613545    -11.613545     24.056212
      1   0 0 1     -0.177867      0.580029      0.580029     -1.337926
 
-     2   2 0 0     -2.830036    -10.258052    -10.258052     17.686067
-     2   1 1 0     -0.939830     13.218646     13.218646    -27.377122
-     2   1 0 1      0.208541     -0.669557     -0.669557      1.547656
-     2   0 2 0     -0.381464    -29.999741    -29.999741     59.618019
+     2   2 0 0     -2.830033    -10.258050    -10.258050     17.686067
+     2   1 1 0     -0.939832     13.218645     13.218645    -27.377122
+     2   1 0 1      0.208542     -0.669557     -0.669557      1.547656
+     2   0 2 0     -0.381460    -29.999739    -29.999739     59.618019
      2   0 1 1     -0.673092      1.451650      1.451650     -3.576392
      2   0 0 2     -4.980861     -2.617289     -2.617289      0.253717
 
 
- Parallel integral file used       4 records with       0 large values
-
-
- Task  times  cpu:       12.5s     wall:       12.5s
+ Task  times  cpu:        6.8s     wall:        6.8s
 
 
                                 NWChem Input Module
@@ -2510,6 +2698,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
   Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
 
             General Information
             -------------------
@@ -2522,12 +2712,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    13
                      number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -2561,23 +2751,23 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-10
 
   movecs_read: failing reading from ./h2o1.movecs
    Duplicating RHF/ROHF vectors for UHF
@@ -2586,7 +2776,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 Water dimer DFT using fragment initial guess
 
-   Time after variat. SCF:     32.4
+  WARNING: movecs_in_org=./h2o1.movecs not equal to movecs_in=./h2o1.fde.movecs
+   Time after variat. SCF:     15.6
  
  == Preparing Frozen Density Embedding Matrix ==
  (*) Nuclear contributions complete
@@ -2598,56 +2789,56 @@ Water dimer DFT using fragment initial guess
 
  Grid_pts file          = ./dimer.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     41        Max. recs in file   =   1079994
+ Max. records in memory =     41        Max. recs in file   = 253312716
 
  (*) Electronic contributions complete
  == Created Frozen Density Embedding Matrix ==
  
-   Time prior to 1st pass:     34.6
-
- #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./dimer.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 202514
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+   Time prior to 1st pass:     17.0
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.47            12470544
-          Stack Space remaining (MW):       13.11            13106940
+           Heap Space remaining (MW):        0.00                  44
+          Stack Space remaining (MW):       26.21            26214140
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.8452259447 -8.50D+01  4.20D-03  2.75D-03    36.0
+ d= 0,ls=0.0,diis     1    -75.8452303573 -8.50D+01  4.20D-03  2.75D-03    17.6
                                                      4.20D-03  2.75D-03
- d= 0,ls=0.0,diis     2    -75.8377729241  7.45D-03  1.87D-03  1.68D-03    37.5
+ d= 0,ls=0.0,diis     2    -75.8377774371  7.45D-03  1.87D-03  1.68D-03    18.2
                                                      1.87D-03  1.68D-03
- d= 0,ls=0.0,diis     3    -75.8393469926 -1.57D-03  7.55D-04  3.24D-04    39.0
-                                                     7.55D-04  3.24D-04
- d= 0,ls=0.0,diis     4    -75.8394937728 -1.47D-04  8.90D-05  2.04D-06    40.5
+ d= 0,ls=0.0,diis     3    -75.8393514164 -1.57D-03  7.54D-04  3.24D-04    18.7
+                                                     7.54D-04  3.24D-04
+ d= 0,ls=0.0,diis     4    -75.8394981820 -1.47D-04  8.90D-05  2.04D-06    19.3
                                                      8.90D-05  2.04D-06
- d= 0,ls=0.0,diis     5    -75.8394581401  3.56D-05  1.31D-05  2.61D-08    41.9
+ d= 0,ls=0.0,diis     5    -75.8394625496  3.56D-05  1.31D-05  2.61D-08    19.9
                                                      1.31D-05  2.61D-08
- d= 0,ls=0.0,diis     6    -75.8394596603 -1.52D-06  5.23D-07  6.86D-11    43.4
+ d= 0,ls=0.0,diis     6    -75.8394640695 -1.52D-06  5.23D-07  6.86D-11    20.5
                                                      5.23D-07  6.86D-11
- d= 0,ls=0.0,diis     7    -75.8394597369 -7.66D-08  9.15D-09  4.55D-14    44.9
+ d= 0,ls=0.0,diis     7    -75.8394641461 -7.66D-08  9.15D-09  4.55D-14    21.0
                                                      9.15D-09  4.55D-14
+ d= 0,ls=0.0,diis     8    -75.8394641439  2.23D-09  4.48D-10  9.31D-17    21.6
+                                                     4.48D-10  9.31D-17
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis     9    -75.8394641440 -7.64D-11  5.38D-11  1.74D-19    22.2
+                                                     5.38D-11  1.74D-19
 
 
-         Total DFT energy =      -75.839459736913
-      One electron energy =     -123.120304601080
-           Coulomb energy =       46.984183136712
-    Exchange-Corr. energy =       -8.809973370167
+         Total DFT energy =      -75.839464143967
+      One electron energy =     -123.120310560315
+           Coulomb energy =       46.984184785783
+    Exchange-Corr. energy =       -8.809973467056
  Nuclear repulsion energy =        9.106635097621
 
- Numeric. integr. density =        9.999999994589
+ Numeric. integr. density =        9.999999999954
 
-     Total iterative time =     10.3s
+     Total iterative time =      5.2s
 
 
 
@@ -2658,75 +2849,91 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981089  1 O  s          
+     1      0.981089  1 O  s                  2      0.107856  1 O  s          
+     6     -0.044075  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-8.958563D-01
+ Vector    2  Occ=1.000000D+00  E=-8.958566D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.672486  1 O  s                  1     -0.225510  1 O  s          
-     2      0.209236  1 O  s          
+     6      0.672487  1 O  s                  1     -0.225510  1 O  s          
+     2      0.209236  1 O  s                 10      0.126923  2 H  s          
+    12      0.123645  3 H  s                  4      0.122605  1 O  py         
+     8      0.120871  1 O  py                13      0.031909  3 H  s          
+    11      0.030922  2 H  s                  5     -0.025645  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.687929D-01
+ Vector    3  Occ=1.000000D+00  E=-4.687933D-01
               MO Center= -6.3D-01,  1.4D+00, -9.3D-02, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.411526  1 O  px                 7      0.332631  1 O  px         
-    10      0.235689  2 H  s                 12     -0.231909  3 H  s          
+    10      0.235689  2 H  s                 12     -0.231908  3 H  s          
     13     -0.200196  3 H  s                 11      0.192183  2 H  s          
+     4      0.060612  1 O  py                 8      0.056628  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.523335D-01
+ Vector    4  Occ=1.000000D+00  E=-2.523340D-01
               MO Center= -5.9D-01,  1.0D+00, -1.3D-02, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494663  1 O  s                  8     -0.451149  1 O  py         
-     4     -0.434200  1 O  py         
+     6      0.494662  1 O  s                  8     -0.451149  1 O  py         
+     4     -0.434200  1 O  py                13     -0.142941  3 H  s          
+    12     -0.128435  3 H  s                 11     -0.126956  2 H  s          
+     9      0.121324  1 O  pz                10     -0.114238  2 H  s          
+     1     -0.110147  1 O  s                  5      0.110204  1 O  pz         
 
- Vector    5  Occ=1.000000D+00  E=-2.004908D-01
+ Vector    5  Occ=1.000000D+00  E=-2.004912D-01
               MO Center= -5.9D-01,  1.2D+00, -5.7D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.610446  1 O  pz                 5      0.511412  1 O  pz         
+     8      0.141609  1 O  py                 4      0.124753  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 6.807495D-02
+ Vector    6  Occ=0.000000D+00  E= 6.807492D-02
               MO Center= -7.2D-01,  1.8D+00, -1.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.995966  1 O  s                 13     -0.838885  3 H  s          
     11     -0.787965  2 H  s                  8      0.421367  1 O  py         
-     4      0.263049  1 O  py         
+     4      0.263049  1 O  py                 1     -0.114145  1 O  s          
+    10     -0.109236  2 H  s                 12     -0.096573  3 H  s          
+     9     -0.088107  1 O  pz                 7     -0.069704  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.564412D-01
+ Vector    7  Occ=0.000000D+00  E= 1.564411D-01
               MO Center= -6.3D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.082004  2 H  s                 13     -1.045991  3 H  s          
-     7     -0.720989  1 O  px                 3     -0.379439  1 O  px         
+     7     -0.720988  1 O  px                 3     -0.379439  1 O  px         
+     8     -0.109258  1 O  py                10      0.106046  2 H  s          
+    12     -0.095405  3 H  s                  4     -0.054014  1 O  py         
 
- Vector    8  Occ=0.000000D+00  E= 9.117013D-01
+ Vector    8  Occ=0.000000D+00  E= 9.117011D-01
               MO Center= -8.5D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      1.070683  3 H  s                 13     -0.859116  3 H  s          
     10     -0.819584  2 H  s                 11      0.713473  2 H  s          
      7      0.288410  1 O  px                 3      0.243860  1 O  px         
+     8      0.028731  1 O  py         
 
- Vector    9  Occ=0.000000D+00  E= 9.326984D-01
+ Vector    9  Occ=0.000000D+00  E= 9.326982D-01
               MO Center= -4.7D-01,  1.8D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      1.072016  2 H  s                 12      0.815162  3 H  s          
     11     -0.670252  2 H  s                 13     -0.448134  3 H  s          
      4     -0.281139  1 O  py                 8     -0.177140  1 O  py         
+     2     -0.085049  1 O  s                  5      0.060832  1 O  pz         
+     1      0.056120  1 O  s                  9      0.035332  1 O  pz         
 
- Vector   10  Occ=0.000000D+00  E= 1.356984D+00
+ Vector   10  Occ=0.000000D+00  E= 1.356983D+00
               MO Center= -5.9D-01,  1.2D+00, -4.4D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.013608  1 O  pz                 9     -0.958039  1 O  pz         
-     4      0.162430  1 O  py         
+     4      0.162430  1 O  py                 8     -0.144067  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 1.450288D+00
+ Vector   11  Occ=0.000000D+00  E= 1.450287D+00
               MO Center= -6.1D-01,  1.0D+00, -2.4D-02, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -2734,14 +2941,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     10     -0.304390  2 H  s                 12     -0.274918  3 H  s          
      6      0.233414  1 O  s                  9     -0.192857  1 O  pz         
     11     -0.161164  2 H  s                  5      0.153576  1 O  pz         
+     2      0.091613  1 O  s                  1     -0.046790  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.571440D+00
+ Vector   12  Occ=0.000000D+00  E= 1.571439D+00
               MO Center= -5.5D-01,  1.1D+00, -3.3D-02, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.497023  1 O  px                 3     -1.022566  1 O  px         
     13      0.510883  3 H  s                 11     -0.478367  2 H  s          
-    12      0.266420  3 H  s                 10     -0.200832  2 H  s          
+    12      0.266419  3 H  s                 10     -0.200832  2 H  s          
+     8      0.061472  1 O  py                 6     -0.036048  1 O  s          
 
  Vector   13  Occ=0.000000D+00  E= 2.652350D+00
               MO Center= -6.1D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
@@ -2750,7 +2959,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      6      1.978428  1 O  s                  2     -1.639712  1 O  s          
      8      0.420321  1 O  py                11     -0.375009  2 H  s          
     13     -0.368390  3 H  s                 10     -0.258269  2 H  s          
-    12     -0.253722  3 H  s          
+    12     -0.253723  3 H  s                  4     -0.116378  1 O  py         
+     1      0.092949  1 O  s                  9     -0.090615  1 O  pz         
 
 
                      DFT Final Beta Molecular Orbital Analysis
@@ -2760,75 +2970,91 @@ File balance: exchanges=     0  moved=     0  time=   0.0
               MO Center= -6.0D-01,  1.2D+00, -4.8D-02, r^2= 1.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.981089  1 O  s          
+     1      0.981089  1 O  s                  2      0.107856  1 O  s          
+     6     -0.044075  1 O  s          
 
- Vector    2  Occ=1.000000D+00  E=-8.958563D-01
+ Vector    2  Occ=1.000000D+00  E=-8.958566D-01
               MO Center= -6.3D-01,  1.4D+00, -9.6D-02, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.672486  1 O  s                  1     -0.225510  1 O  s          
-     2      0.209236  1 O  s          
+     6      0.672487  1 O  s                  1     -0.225510  1 O  s          
+     2      0.209236  1 O  s                 10      0.126923  2 H  s          
+    12      0.123645  3 H  s                  4      0.122605  1 O  py         
+     8      0.120871  1 O  py                13      0.031909  3 H  s          
+    11      0.030922  2 H  s                  5     -0.025645  1 O  pz         
 
- Vector    3  Occ=1.000000D+00  E=-4.687929D-01
+ Vector    3  Occ=1.000000D+00  E=-4.687933D-01
               MO Center= -6.3D-01,  1.4D+00, -9.3D-02, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.411526  1 O  px                 7      0.332631  1 O  px         
-    10      0.235689  2 H  s                 12     -0.231909  3 H  s          
+    10      0.235689  2 H  s                 12     -0.231908  3 H  s          
     13     -0.200196  3 H  s                 11      0.192183  2 H  s          
+     4      0.060612  1 O  py                 8      0.056628  1 O  py         
 
- Vector    4  Occ=1.000000D+00  E=-2.523335D-01
+ Vector    4  Occ=1.000000D+00  E=-2.523340D-01
               MO Center= -5.9D-01,  1.0D+00, -1.3D-02, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494663  1 O  s                  8     -0.451149  1 O  py         
-     4     -0.434200  1 O  py         
+     6      0.494662  1 O  s                  8     -0.451149  1 O  py         
+     4     -0.434200  1 O  py                13     -0.142941  3 H  s          
+    12     -0.128435  3 H  s                 11     -0.126956  2 H  s          
+     9      0.121324  1 O  pz                10     -0.114238  2 H  s          
+     1     -0.110147  1 O  s                  5      0.110204  1 O  pz         
 
- Vector    5  Occ=1.000000D+00  E=-2.004908D-01
+ Vector    5  Occ=1.000000D+00  E=-2.004912D-01
               MO Center= -5.9D-01,  1.2D+00, -5.7D-02, r^2= 5.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.610446  1 O  pz                 5      0.511412  1 O  pz         
+     8      0.141609  1 O  py                 4      0.124753  1 O  py         
 
- Vector    6  Occ=0.000000D+00  E= 6.807495D-02
+ Vector    6  Occ=0.000000D+00  E= 6.807492D-02
               MO Center= -7.2D-01,  1.8D+00, -1.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.995966  1 O  s                 13     -0.838885  3 H  s          
     11     -0.787965  2 H  s                  8      0.421367  1 O  py         
-     4      0.263049  1 O  py         
+     4      0.263049  1 O  py                 1     -0.114145  1 O  s          
+    10     -0.109236  2 H  s                 12     -0.096573  3 H  s          
+     9     -0.088107  1 O  pz                 7     -0.069704  1 O  px         
 
- Vector    7  Occ=0.000000D+00  E= 1.564412D-01
+ Vector    7  Occ=0.000000D+00  E= 1.564411D-01
               MO Center= -6.3D-01,  1.7D+00, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.082004  2 H  s                 13     -1.045991  3 H  s          
-     7     -0.720989  1 O  px                 3     -0.379439  1 O  px         
+     7     -0.720988  1 O  px                 3     -0.379439  1 O  px         
+     8     -0.109258  1 O  py                10      0.106046  2 H  s          
+    12     -0.095405  3 H  s                  4     -0.054014  1 O  py         
 
- Vector    8  Occ=0.000000D+00  E= 9.117013D-01
+ Vector    8  Occ=0.000000D+00  E= 9.117011D-01
               MO Center= -8.5D-01,  1.5D+00, -1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      1.070683  3 H  s                 13     -0.859116  3 H  s          
     10     -0.819584  2 H  s                 11      0.713473  2 H  s          
      7      0.288410  1 O  px                 3      0.243860  1 O  px         
+     8      0.028731  1 O  py         
 
- Vector    9  Occ=0.000000D+00  E= 9.326984D-01
+ Vector    9  Occ=0.000000D+00  E= 9.326982D-01
               MO Center= -4.7D-01,  1.8D+00, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      1.072016  2 H  s                 12      0.815162  3 H  s          
     11     -0.670252  2 H  s                 13     -0.448134  3 H  s          
      4     -0.281139  1 O  py                 8     -0.177140  1 O  py         
+     2     -0.085049  1 O  s                  5      0.060832  1 O  pz         
+     1      0.056120  1 O  s                  9      0.035332  1 O  pz         
 
- Vector   10  Occ=0.000000D+00  E= 1.356984D+00
+ Vector   10  Occ=0.000000D+00  E= 1.356983D+00
               MO Center= -5.9D-01,  1.2D+00, -4.4D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.013608  1 O  pz                 9     -0.958039  1 O  pz         
-     4      0.162430  1 O  py         
+     4      0.162430  1 O  py                 8     -0.144067  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 1.450288D+00
+ Vector   11  Occ=0.000000D+00  E= 1.450287D+00
               MO Center= -6.1D-01,  1.0D+00, -2.4D-02, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -2836,14 +3062,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     10     -0.304390  2 H  s                 12     -0.274918  3 H  s          
      6      0.233414  1 O  s                  9     -0.192857  1 O  pz         
     11     -0.161164  2 H  s                  5      0.153576  1 O  pz         
+     2      0.091613  1 O  s                  1     -0.046790  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.571440D+00
+ Vector   12  Occ=0.000000D+00  E= 1.571439D+00
               MO Center= -5.5D-01,  1.1D+00, -3.3D-02, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.497023  1 O  px                 3     -1.022566  1 O  px         
     13      0.510883  3 H  s                 11     -0.478367  2 H  s          
-    12      0.266420  3 H  s                 10     -0.200832  2 H  s          
+    12      0.266419  3 H  s                 10     -0.200832  2 H  s          
+     8      0.061472  1 O  py                 6     -0.036048  1 O  s          
 
  Vector   13  Occ=0.000000D+00  E= 2.652350D+00
               MO Center= -6.1D-01,  1.3D+00, -8.3D-02, r^2= 7.6D-01
@@ -2852,7 +3080,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      6      1.978428  1 O  s                  2     -1.639712  1 O  s          
      8      0.420321  1 O  py                11     -0.375009  2 H  s          
     13     -0.368390  3 H  s                 10     -0.258269  2 H  s          
-    12     -0.253722  3 H  s          
+    12     -0.253723  3 H  s                  4     -0.116378  1 O  py         
+     1      0.092949  1 O  s                  9     -0.090615  1 O  pz         
 
 
    alpha - beta orbital overlaps 
@@ -2871,7 +3100,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      --------------------------
      Expectation value of S2:  
      --------------------------
-      <S2> =     -0.0000 (Exact =     0.0000)
+      <S2> =      0.0000 (Exact =     0.0000)
 
 
  center of mass
@@ -2891,22 +3120,19 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
-     1   1 0 0     -0.076114      5.727497      5.727497    -11.531108
-     1   0 1 0      0.829121    -11.613546    -11.613546     24.056212
+     1   1 0 0     -0.076115      5.727497      5.727497    -11.531108
+     1   0 1 0      0.829122    -11.613545    -11.613545     24.056212
      1   0 0 1     -0.177867      0.580029      0.580029     -1.337926
 
-     2   2 0 0     -2.830036    -10.258052    -10.258052     17.686067
-     2   1 1 0     -0.939830     13.218646     13.218646    -27.377122
-     2   1 0 1      0.208541     -0.669557     -0.669557      1.547656
-     2   0 2 0     -0.381464    -29.999741    -29.999741     59.618019
+     2   2 0 0     -2.830033    -10.258050    -10.258050     17.686067
+     2   1 1 0     -0.939832     13.218645     13.218645    -27.377122
+     2   1 0 1      0.208542     -0.669557     -0.669557      1.547656
+     2   0 2 0     -0.381460    -29.999739    -29.999739     59.618019
      2   0 1 1     -0.673092      1.451650      1.451650     -3.576392
      2   0 0 2     -4.980861     -2.617289     -2.617289      0.253717
 
 
- Parallel integral file used       4 records with       0 large values
-
-
- Task  times  cpu:       12.5s     wall:       12.5s
+ Task  times  cpu:        6.6s     wall:        6.6s
 
 
                                 NWChem Input Module
@@ -2918,30 +3144,25 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1443     1443     8.66e+04 2336     7.11e+04    0        0     1289     
-number of processes/call 1.23e+00 1.41e+00 1.04e+00 0.00e+00 0.00e+00
-bytes total:             1.57e+07 1.36e+06 1.32e+07 0.00e+00 0.00e+00 1.03e+04
-bytes remote:            4.57e+06 2.53e+05 2.70e+06 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 68224 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+heap block 'gridpts', handle 99, address 0x150002328:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x150002380
+	index for client space:		132033333
+	total number of bytes:		268435552
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         0	         0
-	maximum number of blocks	        29	        80
-	current total bytes		         0	         0
-	maximum total bytes		   8926248	  22510472
-	maximum total K-bytes		      8927	     22511
-	maximum total M-bytes		         9	        23
+	current number of blocks	         1	         0
+	maximum number of blocks	        27	        87
+	current total bytes		 268435552	         0
+	maximum total bytes		 276312896	  22510504
+	maximum total K-bytes		    276313	     22511
+	maximum total M-bytes		       277	        23
 
 
                                      CITATION
@@ -2949,32 +3170,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       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. 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, M. Dupuis,
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
      D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
-       B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
-   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
-     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
-       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
-       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
-      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
-        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       44.8s     wall:       45.0s
+ Total times  cpu:       22.2s     wall:       22.2s
diff --git a/QA/tests/hi_zora_sf/hi_zora_sf.nw b/QA/tests/hi_zora_sf/hi_zora_sf.nw
index 8a8b871c13..5aa0bbb61f 100644
--- a/QA/tests/hi_zora_sf/hi_zora_sf.nw
+++ b/QA/tests/hi_zora_sf/hi_zora_sf.nw
@@ -11,12 +11,11 @@ basis spherical
 end
 
 set dft:no_prune T
-set dft:job_grid_acc 1d-20
 set dft:tol_rho 1d-30
 
 dft
- grid xfine
- grid lebedev H 350 18 I 350 18 
+ grid huge
+ tolerances acccoul 15
  xc b3lyp
 end
 
diff --git a/QA/tests/hi_zora_sf/hi_zora_sf.out b/QA/tests/hi_zora_sf/hi_zora_sf.out
index 66a7b7e3af..734edfb963 100644
--- a/QA/tests/hi_zora_sf/hi_zora_sf.out
+++ b/QA/tests/hi_zora_sf/hi_zora_sf.out
@@ -1,6 +1,5 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw
-  NWChem w/ OpenMP: maximum threads =    1
-
+ argument  1 = /home/edo/park/nwchem.git/QA/tests/hi_zora_sf/hi_zora_sf.nw
+ 
 
 
 ============================== echo of input deck ==============================
@@ -17,12 +16,11 @@ basis spherical
 end
 
 set dft:no_prune T
-set dft:job_grid_acc 1d-20
 set dft:tol_rho 1d-30
 
 dft
- grid xfine
- grid lebedev H 350 18 I 350 18
+ grid huge
+ tolerances acccoul 15
  xc b3lyp
 end
 
@@ -37,26 +35,26 @@ task dft
 
                                          
                                          
-
-
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
-
-
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
+ 
                               Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -72,21 +70,21 @@ task dft
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Sat Oct 22 18:01:17 2022
+    hostname        = lagrange
+    program         = /home/edo/actions-runner/_work/nwchem/nwchem/.cachedir/binaries/LINUX64/nwchem_x86_64_all-python-xtb_intel_ifx
+    date            = Sun Feb  5 14:48:23 2023
 
-    compiled        = Sat_Oct_22_17:54:05_2022
-    source          = /Users/edo/nwchem/nwchem
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-4191-g39d87d64de
+    compiled        = Sun_Feb_05_00:21:00_2023
+    source          = /home/edo/actions-runner/_work/nwchem/nwchem
+    nwchem branch   = 7.2.0
+    nwchem revision = N/A
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = /Users/edo/nwchem/nwchem/QA/tests/hi_zora_sf/hi_zora_sf.nw
+    input           = /home/edo/park/nwchem.git/QA/tests/hi_zora_sf/hi_zora_sf.nw
     prefix          = hi_zora_sf.
     data base       = ./hi_zora_sf.db
     status          = startup
-    nproc           =        3
+    nproc           =        1
     time left       =     -1s
 
 
@@ -94,51 +92,51 @@ task dft
            Memory information
            ------------------
 
-    heap     =   26214396 doubles =    200.0 Mbytes
-    stack    =   26214401 doubles =    200.0 Mbytes
-    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857597 doubles =    800.0 Mbytes
+    heap     =  142397592 doubles =   1086.4 Mbytes
+    stack    =  142397593 doubles =   1086.4 Mbytes
+    global   =   81370055 doubles =    620.8 Mbytes (distinct from heap & stack)
+    total    =  366165240 doubles =   2793.6 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
+ 
   0 permanent = .
   0 scratch   = .
-
-
-
-
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  ORDER OF PRIMARY AXIS IS BEING SET TO 4
  C4V symmetry detected
-
-
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 H                    1.0000     0.00000000     0.00000000    -1.60505974
     2 I                   53.0000     0.00000000     0.00000000     0.03028415
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       H                  1.007825
       I                126.900400
-
+ 
 
  Effective nuclear repulsion energy (a.u.)      17.1501507227
 
@@ -147,27 +145,27 @@ task dft
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
-
+ 
       Symmetry information
       --------------------
-
+ 
  Group name             C4v       
  Group number             18
  Group order               8
  No. of unique centers     2
-
+ 
       Symmetry unique atoms
-
+ 
      1    2
-
-
+ 
+ 
             XYZ format geometry
             -------------------
      2
  geometry
  H                     0.00000000     0.00000000    -1.60505974
  I                     0.00000000     0.00000000     0.03028415
-
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -180,6 +178,11 @@ task dft
 
 
 
+  warning:::::::::::::: from_nwchemrc
+  NWCHEM_BASIS_LIBRARY set to: <
+ /usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
+  but file does not exist !
+  using compiled in library
 
 
  Summary of "ao basis" -> "" (spherical)
@@ -189,24 +192,24 @@ task dft
  *                     DZVP (DFT Orbital)             on all atoms 
 
 
-
+ 
                                  NWChem DFT Module
                                  -----------------
-
-
+ 
+ 
                       Basis "ao basis" -> "ao basis" (spherical)
                       -----
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
-  1 S  5.09991780E+01  0.009661
+  1 S  5.09991780E+01  0.009660
   1 S  7.48321810E+00  0.073729
   1 S  1.77746760E+00  0.295858
   1 S  5.19329500E-01  0.715905
-
+ 
   2 S  1.54110000E-01  1.000000
-
+ 
   I (Iodine)
   ----------
             Exponent  Coefficients 
@@ -217,55 +220,55 @@ task dft
   1 S  2.63840810E+03 -0.216294
   1 S  8.58774400E+02 -0.462395
   1 S  2.96302520E+02 -0.384842
-
+ 
   2 S  5.61837220E+02  0.114228
   2 S  6.90401460E+01 -0.632291
   2 S  2.99806350E+01 -0.442018
-
+ 
   3 S  5.48696840E+01 -0.270799
   3 S  9.99545850E+00  0.842647
   3 S  4.58886780E+00  0.309166
-
+ 
   4 S  9.12082560E+00 -0.341022
   4 S  2.11967870E+00  0.810065
   4 S  9.70892500E-01  0.396754
-
+ 
   5 S  1.58799650E+00  0.262971
   5 S  2.95335600E-01 -0.751041
-
+ 
   6 S  1.16401600E-01  1.000000
-
+ 
   7 P  4.08945540E+03 -0.007237
   7 P  9.67033590E+02 -0.055839
   7 P  3.09442130E+02 -0.234024
   7 P  1.12458860E+02 -0.504702
   7 P  4.31185900E+01 -0.365963
-
+ 
   8 P  1.64646200E+02 -0.025233
   8 P  2.07365830E+01  0.494419
   8 P  8.15583040E+00  0.574146
-
-  9 P  3.71048720E+00  0.429996
+ 
+  9 P  3.71048720E+00  0.429995
   9 P  1.62499900E+00  0.526237
   9 P  7.14621600E-01  0.123406
-
+ 
  10 P  4.62819300E-01  0.353725
  10 P  1.86431200E-01  0.535583
-
+ 
  11 P  7.14835000E-02  1.000000
-
+ 
  12 D  4.17503240E+02 -0.012725
  12 D  1.23614830E+02 -0.091521
  12 D  4.57790390E+01 -0.307099
  12 D  1.83916630E+01 -0.499640
  12 D  7.42179320E+00 -0.308307
-
- 13 D  6.27385860E+00 -0.259301
- 13 D  2.35941460E+00 -0.565077
+ 
+ 13 D  6.27385860E+00 -0.259300
+ 13 D  2.35941460E+00 -0.565076
  13 D  8.37796600E-01 -0.352369
-
+ 
  14 D  2.44000000E-01  1.000000
-
+ 
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -288,17 +291,15 @@ task dft
 
       Symmetry analysis of basis
       --------------------------
-
+ 
         a1         16
         a2          0
         b1          3
         b2          3
         e          16
-
+ 
   Caching 1-el integrals 
-  IANGQUAD =                    0
-  IANGQUAD must be in the range: 1-                   29 ; resetting. 
-
+ 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -316,7 +317,7 @@ task dft
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
-
+ 
               XC Information
               --------------
                          B3LYP Method XC Potential
@@ -325,20 +326,20 @@ task dft
                     Becke 1988 Exchange Functional  0.720 non-local
               Lee-Yang-Parr Correlation Functional  0.810          
                   VWN I RPA Correlation Functional  0.190 local    
-
+ 
              Grid Information
              ----------------
-          Grid used for XC integration:  medium    
+          Grid used for XC integration:  huge      
           Radial quadrature: Mura-Knowles        
           Angular quadrature: Lebedev. 
           Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
           ---              ---------- --------- --------- ---------
-          H                   0.35      350          11.0      1454
-          I                   1.40      350          11.0      1454
+          H                   0.35      300           9.0      1202
+          I                   1.40      950           8.0      1454
           Grid pruning is: off
-          Number of quadrature shells:   700
+          Number of quadrature shells:  1250
           Spatial weights used:  Erf1
-
+ 
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -353,54 +354,48 @@ task dft
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
-
+ 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-30
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-08
+          Schwarz screening/accCoul:  1.00D-15
 
  dft: using ZORA
-
+ 
       Superposition of Atomic Density Guess
       -------------------------------------
-
+ 
  Sum of atomic energies:       -6917.62689802
           Performing ZORA calculations
           ----------------------------
-
+ 
 
  Read atomic ZORA corrections from ./hi_zora_sf.zora_sf
 
  dft_zora_read: failed to open./hi_zora_sf.zora_sf
        Generating atomic ZORA corrections
        ----------------------------------
-
+ 
  In dft_scf:: zora:Knucl= F
 
  Grid_pts file          = ./hi_zora_sf.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =    123        Max. recs in file   = 337750284
+ Max. records in memory =    652        Max. recs in file   = *********
 
- Grid integrated density:      54.000002671211
- Requested integration accuracy:   0.10E-19
+ Grid integrated density:      54.000001680733
+ Requested integration accuracy:   0.10E-09
 
  Wrote atomic ZORA corrections to ./hi_zora_sf.zora_sf
 
-
+ 
       Superposition of Atomic Density Guess
       -------------------------------------
-
-  integer size is                     8
-  logical size is                     8
-  integer size is                     8
-  logical size is                     8
-  integer size is                     8
-  logical size is                     8
+ 
  Sum of atomic energies:       -6917.62689802
-
+ 
       Non-variational initial energy
       ------------------------------
 
@@ -409,11 +404,11 @@ task dft
  2-e energy   =    2606.478012
  HOMO         =      -0.354134
  LUMO         =       0.045710
-
-
+ 
+ 
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
-
+ 
 
  !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
 
@@ -422,11 +417,11 @@ task dft
  !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
 
   Numbering of irreducible representations: 
-
+ 
      1 a1          2 a2          3 b1          4 b2          5 e       
-
+ 
   Orbital symmetries:
-
+ 
      1 a1          2 a1          3 a1          4 e           5 e       
      6 a1          7 a1          8 e           9 e          10 a1      
     11 e          12 e          13 b2         14 b1         15 a1      
@@ -435,59 +430,63 @@ task dft
     26 e          27 e          28 a1         29 a1         30 e       
     31 e          32 e          33 e          34 a1         35 b1      
     36 b2         37 a1      
-
+ 
   WARNING: movecs_in_org=atomic not equal to movecs_in=./hi_zora_sf.movecs
-   Time after variat. SCF:      1.7
-   Time prior to 1st pass:      1.7
- Grid integrated density:      54.000007687513
- Requested integration accuracy:   0.10E-19
+   Time after variat. SCF:     12.9
+   Time prior to 1st pass:     12.9
+ Grid integrated density:      54.000026270581
+ Requested integration accuracy:   0.10E-09
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  18
-          Stack Space remaining (MW):       26.21            26211156
+           Heap Space remaining (MW):       77.49            77493400
+          Stack Space remaining (MW):      142.39           142394348
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1  -7171.6522278829 -7.19D+03  3.30D-02  5.55D+01     2.2
- Grid integrated density:      54.000007442045
- Requested integration accuracy:   0.10E-19
- d= 0,ls=0.0,diis     2  -7171.7136000306 -6.14D-02  1.36D-02  4.76D-02     2.7
- Grid integrated density:      54.000007530345
- Requested integration accuracy:   0.10E-19
- d= 0,ls=0.0,diis     3  -7171.7161252892 -2.53D-03  6.08D-03  3.32D-02     3.3
- Grid integrated density:      54.000002632156
- Requested integration accuracy:   0.10E-19
- d= 0,ls=0.0,diis     4  -7171.7235514519 -7.43D-03  1.25D-03  5.55D-04     3.8
- Grid integrated density:      54.000002631702
- Requested integration accuracy:   0.10E-19
- d= 0,ls=0.0,diis     5  -7171.7236626321 -1.11D-04  1.58D-04  8.86D-06     4.3
- Grid integrated density:      54.000002631829
- Requested integration accuracy:   0.10E-19
+ d= 0,ls=0.0,diis     1  -7171.6522406634 -7.19D+03  3.30D-02  5.55D+01    15.8
+ Grid integrated density:      54.000025715241
+ Requested integration accuracy:   0.10E-09
+ d= 0,ls=0.0,diis     2  -7171.7136127177 -6.14D-02  1.36D-02  4.76D-02    18.4
+ Grid integrated density:      54.000025799242
+ Requested integration accuracy:   0.10E-09
+ d= 0,ls=0.0,diis     3  -7171.7161381770 -2.53D-03  6.08D-03  3.32D-02    21.1
+ Grid integrated density:      54.000001601504
+ Requested integration accuracy:   0.10E-09
+ d= 0,ls=0.0,diis     4  -7171.7235509887 -7.41D-03  1.25D-03  5.55D-04    24.0
+ Grid integrated density:      54.000001597326
+ Requested integration accuracy:   0.10E-09
+ d= 0,ls=0.0,diis     5  -7171.7236621696 -1.11D-04  1.58D-04  8.85D-06    26.8
+ Grid integrated density:      54.000001597900
+ Requested integration accuracy:   0.10E-09
   Resetting Diis
- d= 0,ls=0.0,diis     6  -7171.7236645942 -1.96D-06  8.20D-06  4.30D-08     4.8
- Grid integrated density:      54.000002631825
- Requested integration accuracy:   0.10E-19
- d= 0,ls=0.0,diis     7  -7171.7236646036 -9.37D-09  1.16D-06  1.48D-10     5.3
+ d= 0,ls=0.0,diis     6  -7171.7236641309 -1.96D-06  8.20D-06  4.34D-08    29.7
+ Grid integrated density:      54.000001597877
+ Requested integration accuracy:   0.10E-09
+ d= 0,ls=0.0,diis     7  -7171.7236641403 -9.45D-09  1.17D-06  1.49D-10    32.7
 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F)
 
 
-         Total DFT energy =    -7171.723664603589
-      One electron energy =    -9799.402424549191
-           Coulomb energy =     2787.495892718228
-    Exchange-Corr. energy =     -176.967283495350
+         Total DFT energy =    -7171.723664140316
+      One electron energy =    -9799.402412509049
+           Coulomb energy =     2787.495880359982
+    Exchange-Corr. energy =     -176.967282713972
  Nuclear repulsion energy =       17.150150722723
 
-       Scaling correction =       91.841187977216
+       Scaling correction =       91.841189266695
 
- Numeric. integr. density =       54.000002631825
-
-     Total iterative time =      3.6s
+ Numeric. integr. density =       54.000001597877
 
+     Total iterative time =     19.9s
 
 
+ 
                   Occupations of the irreducible representations
                   ----------------------------------------------
-
+ 
                      irrep           alpha         beta
                      --------     --------     --------
                      a1               11.0         11.0
@@ -495,165 +494,163 @@ task dft
                      b1                2.0          2.0
                      b2                2.0          2.0
                      e                12.0         12.0
-
-
+ 
+ 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
-
+ 
  Vector    1  Occ=2.000000D+00  E=-1.209112D+03  Symmetry=a1
-              MO Center= -5.4D-26, -7.5D-26,  3.0D-02, r^2= 3.0D-04
+              MO Center= -5.5D-26, -7.5D-26,  3.0D-02, r^2= 3.0D-04
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.006872  2 I  s          
-
+ 
  Vector    2  Occ=2.000000D+00  E=-1.872636D+02  Symmetry=a1
-              MO Center=  8.2D-17,  1.4D-16,  3.0D-02, r^2= 4.8D-03
+              MO Center=  1.1D-16,  1.1D-16,  3.0D-02, r^2= 4.8D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      1.075722  2 I  s                  3     -0.333566  2 I  s          
      5      0.041655  2 I  s          
-
+ 
  Vector    3  Occ=2.000000D+00  E=-1.708518D+02  Symmetry=a1
-              MO Center=  7.7D-17,  1.4D-16,  3.0D-02, r^2= 3.6D-03
+              MO Center=  1.1D-16,  1.1D-16,  3.0D-02, r^2= 3.6D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.000481  2 I  pz         
-
+ 
  Vector    4  Occ=2.000000D+00  E=-1.708501D+02  Symmetry=e
-              MO Center= -6.5D-19,  1.8D-19,  3.0D-02, r^2= 3.6D-03
+              MO Center= -2.1D-17,  2.1D-17,  3.0D-02, r^2= 3.6D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.872387  2 I  px                10     -0.489794  2 I  py         
-
- Vector    5  Occ=2.000000D+00  E=-1.708501D+02  Symmetry=e
-              MO Center= -1.7D-16, -2.9D-16,  3.0D-02, r^2= 3.6D-03
+     9      0.711964  2 I  px                10     -0.702897  2 I  py         
+ 
+ Vector    5  Occ=2.000000D+00  E=-1.708502D+02  Symmetry=e
+              MO Center= -2.2D-16, -2.2D-16,  3.0D-02, r^2= 3.6D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.872387  2 I  py                 9      0.489794  2 I  px         
-
+    10      0.711964  2 I  py                 9      0.702897  2 I  px         
+ 
  Vector    6  Occ=2.000000D+00  E=-3.803126D+01  Symmetry=a1
-              MO Center= -6.6D-18,  3.1D-17,  3.0D-02, r^2= 3.3D-02
+              MO Center=  3.9D-18, -3.3D-19,  3.0D-02, r^2= 3.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.161669  2 I  s                  4      0.537952  2 I  s          
      3     -0.138713  2 I  s                  6     -0.051334  2 I  s          
      7     -0.032341  2 I  s          
-
+ 
  Vector    7  Occ=2.000000D+00  E=-3.247400D+01  Symmetry=a1
-              MO Center= -2.3D-17, -1.0D-17,  3.0D-02, r^2= 3.2D-02
+              MO Center= -2.4D-17, -1.2D-17,  3.0D-02, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.094460  2 I  pz                11      0.459329  2 I  pz         
-
- Vector    8  Occ=2.000000D+00  E=-3.245834D+01  Symmetry=e
-              MO Center= -3.2D-16, -3.7D-16,  3.0D-02, r^2= 3.2D-02
+ 
+ Vector    8  Occ=2.000000D+00  E=-3.248103D+01  Symmetry=e
+              MO Center=  9.5D-17, -2.9D-17,  3.0D-02, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.039105  2 I  px                 9      0.436090  2 I  px         
-    13      0.343756  2 I  py                10      0.144267  2 I  py         
-
- Vector    9  Occ=2.000000D+00  E=-3.247868D+01  Symmetry=e
-              MO Center= -2.0D-17, -2.3D-16,  3.0D-02, r^2= 3.2D-02
+    12      0.863445  2 I  px                13     -0.672586  2 I  py         
+     9      0.362369  2 I  px                10     -0.282269  2 I  py         
+ 
+ Vector    9  Occ=2.000000D+00  E=-3.245599D+01  Symmetry=e
+              MO Center= -5.9D-16, -7.5D-16,  3.0D-02, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.039105  2 I  py                10      0.436090  2 I  py         
-    12     -0.343756  2 I  px                 9     -0.144267  2 I  px         
-
+    13      0.863445  2 I  py                12      0.672586  2 I  px         
+    10      0.362369  2 I  py                 9      0.282269  2 I  px         
+ 
  Vector   10  Occ=2.000000D+00  E=-2.320169D+01  Symmetry=a1
-              MO Center=  1.8D-17, -7.2D-18,  3.0D-02, r^2= 2.7D-02
+              MO Center=  9.1D-16,  1.1D-15,  3.0D-02, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      0.995077  2 I  d  0       
-
- Vector   11  Occ=2.000000D+00  E=-2.320864D+01  Symmetry=e
-              MO Center= -1.3D-18, -1.4D-17,  3.0D-02, r^2= 2.7D-02
+ 
+ Vector   11  Occ=2.000000D+00  E=-2.319576D+01  Symmetry=e
+              MO Center=  1.4D-17, -2.2D-16,  3.0D-02, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.976901  2 I  d  1              25      0.189496  2 I  d -1       
-
- Vector   12  Occ=2.000000D+00  E=-2.319226D+01  Symmetry=e
-              MO Center=  8.2D-17, -9.3D-19,  3.0D-02, r^2= 2.7D-02
+    25      0.995042  2 I  d -1       
+ 
+ Vector   12  Occ=2.000000D+00  E=-2.320514D+01  Symmetry=e
+              MO Center=  1.4D-16, -1.3D-17,  3.0D-02, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.976901  2 I  d -1              27     -0.189496  2 I  d  1       
-
- Vector   13  Occ=2.000000D+00  E=-2.319670D+01  Symmetry=b1
-              MO Center=  2.5D-16,  1.7D-16,  3.0D-02, r^2= 2.7D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.995134  2 I  d  2       
-
- Vector   14  Occ=2.000000D+00  E=-2.319670D+01  Symmetry=b2
-              MO Center=  3.6D-17,  4.3D-16,  3.0D-02, r^2= 2.7D-02
+    27      0.995042  2 I  d  1       
+ 
+ Vector   13  Occ=2.000000D+00  E=-2.319670D+01  Symmetry=b2
+              MO Center= -2.8D-17,  7.3D-17,  3.0D-02, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.995134  2 I  d -2       
-
- Vector   15  Occ=2.000000D+00  E=-6.765316D+00  Symmetry=a1
-              MO Center=  7.3D-18,  8.1D-18,  2.7D-02, r^2= 1.8D-01
+ 
+ Vector   14  Occ=2.000000D+00  E=-2.319670D+01  Symmetry=b1
+              MO Center= -1.5D-16,  2.0D-16,  3.0D-02, r^2= 2.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.995134  2 I  d  2       
+ 
+ Vector   15  Occ=2.000000D+00  E=-6.765317D+00  Symmetry=a1
+              MO Center= -3.4D-16, -4.4D-16,  2.7D-02, r^2= 1.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.205837  2 I  s                  5     -0.694305  2 I  s          
      4     -0.241267  2 I  s                  7      0.071626  2 I  s          
      3      0.060314  2 I  s                  8      0.048040  2 I  s          
-
+ 
  Vector   16  Occ=2.000000D+00  E=-4.953469D+00  Symmetry=a1
-              MO Center= -1.1D-16, -4.9D-17,  3.1D-02, r^2= 2.0D-01
+              MO Center= -1.1D-16, -4.5D-17,  3.1D-02, r^2= 2.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      1.196536  2 I  pz                14     -0.702359  2 I  pz         
     11     -0.195320  2 I  pz                20     -0.032116  2 I  pz         
-
- Vector   17  Occ=2.000000D+00  E=-4.936861D+00  Symmetry=e
-              MO Center=  3.6D-17, -2.6D-16,  2.9D-02, r^2= 2.0D-01
+ 
+ Vector   17  Occ=2.000000D+00  E=-4.936811D+00  Symmetry=e
+              MO Center=  9.1D-18,  1.2D-16,  2.9D-02, r^2= 2.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.196429  2 I  px                12     -0.702185  2 I  px         
-     9     -0.195258  2 I  px                18     -0.032701  2 I  px         
-    16     -0.031836  2 I  py         
-
- Vector   18  Occ=2.000000D+00  E=-4.937074D+00  Symmetry=e
-              MO Center=  1.8D-16, -2.9D-16,  2.9D-02, r^2= 2.0D-01
+    15      1.196832  2 I  px                12     -0.702421  2 I  px         
+     9     -0.195324  2 I  px                18     -0.032712  2 I  px         
+ 
+ Vector   18  Occ=2.000000D+00  E=-4.937123D+00  Symmetry=e
+              MO Center= -5.5D-16, -4.3D-16,  2.9D-02, r^2= 2.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.196429  2 I  py                13     -0.702185  2 I  py         
-    10     -0.195258  2 I  py                19     -0.032701  2 I  py         
-    15      0.031836  2 I  px         
-
+    16      1.196832  2 I  py                13     -0.702421  2 I  py         
+    10     -0.195324  2 I  py                19     -0.032712  2 I  py         
+ 
  Vector   19  Occ=2.000000D+00  E=-2.032163D+00  Symmetry=a1
-              MO Center= -2.0D-17,  2.9D-17,  3.0D-02, r^2= 2.8D-01
+              MO Center=  4.5D-18,  2.4D-17,  3.0D-02, r^2= 2.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      1.074020  2 I  d  0              26     -0.412773  2 I  d  0       
-
- Vector   20  Occ=2.000000D+00  E=-2.025831D+00  Symmetry=e
-              MO Center=  2.0D-16,  1.0D-16,  3.1D-02, r^2= 2.8D-01
+ 
+ Vector   20  Occ=2.000000D+00  E=-2.026003D+00  Symmetry=e
+              MO Center= -7.4D-18,  2.2D-16,  3.1D-02, r^2= 2.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.022083  2 I  d -1              25     -0.392807  2 I  d -1       
-    32     -0.330777  2 I  d  1              27      0.127124  2 I  d  1       
-
- Vector   21  Occ=2.000000D+00  E=-2.026107D+00  Symmetry=e
-              MO Center= -2.8D-15,  1.1D-15,  3.1D-02, r^2= 2.8D-01
+    30      1.072320  2 I  d -1              25     -0.412114  2 I  d -1       
+    32      0.064780  2 I  d  1       
+ 
+ Vector   21  Occ=2.000000D+00  E=-2.025936D+00  Symmetry=e
+              MO Center= -1.9D-16,  1.3D-16,  3.1D-02, r^2= 2.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.022083  2 I  d  1              27     -0.392807  2 I  d  1       
-    30      0.330777  2 I  d -1              25     -0.127124  2 I  d -1       
-
+    32      1.072320  2 I  d  1              27     -0.412114  2 I  d  1       
+    30     -0.064780  2 I  d -1       
+ 
  Vector   22  Occ=2.000000D+00  E=-2.012001D+00  Symmetry=b2
-              MO Center= -3.1D-16,  9.2D-17,  3.0D-02, r^2= 2.8D-01
+              MO Center=  5.4D-16, -2.2D-16,  3.0D-02, r^2= 2.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      1.074623  2 I  d -2              24     -0.412931  2 I  d -2       
-
+ 
  Vector   23  Occ=2.000000D+00  E=-2.012001D+00  Symmetry=b1
-              MO Center= -2.4D-16,  2.4D-16,  3.0D-02, r^2= 2.8D-01
+              MO Center=  2.8D-16,  2.1D-16,  3.0D-02, r^2= 2.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.074623  2 I  d  2              28     -0.412931  2 I  d  2       
-
- Vector   24  Occ=2.000000D+00  E=-6.992607D-01  Symmetry=a1
-              MO Center= -4.1D-15, -9.1D-16, -2.6D-01, r^2= 1.3D+00
+ 
+ Vector   24  Occ=2.000000D+00  E=-6.992608D-01  Symmetry=a1
+              MO Center= -3.7D-18,  1.3D-18, -2.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.730891  2 I  s                  6      0.528782  2 I  s          
@@ -661,131 +658,127 @@ task dft
      1     -0.143575  1 H  s                 20      0.115568  2 I  pz         
      4     -0.078479  2 I  s                 17     -0.069267  2 I  pz         
      2     -0.046340  1 H  s                 36     -0.039444  2 I  d  0       
-
+ 
  Vector   25  Occ=2.000000D+00  E=-4.151572D-01  Symmetry=a1
-              MO Center= -2.4D-14,  4.0D-15, -3.7D-01, r^2= 2.1D+00
+              MO Center= -2.5D-16, -1.4D-16, -3.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.678431  2 I  pz                17     -0.391026  2 I  pz         
-     1     -0.300814  1 H  s                  7     -0.258016  2 I  s          
+     1     -0.300814  1 H  s                  7     -0.258015  2 I  s          
      2     -0.224500  1 H  s                  8      0.184830  2 I  s          
      6     -0.174861  2 I  s                 14      0.171387  2 I  pz         
      5      0.079464  2 I  s                 23      0.071285  2 I  pz         
-
- Vector   26  Occ=2.000000D+00  E=-2.818567D-01  Symmetry=e
-              MO Center=  3.2D-14,  1.6D-14,  4.1D-03, r^2= 2.0D+00
+ 
+ Vector   26  Occ=2.000000D+00  E=-2.818610D-01  Symmetry=e
+              MO Center=  4.2D-15,  3.3D-15,  4.1D-03, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.803139  2 I  px                19      0.467708  2 I  py         
-    15     -0.439769  2 I  px                16     -0.256100  2 I  py         
-    21      0.205278  2 I  px                12      0.191056  2 I  px         
-    22      0.119544  2 I  py                13      0.111261  2 I  py         
-     9      0.049421  2 I  px                10      0.028780  2 I  py         
-
- Vector   27  Occ=2.000000D+00  E=-2.818678D-01  Symmetry=e
-              MO Center=  7.1D-15, -1.7D-14,  4.1D-03, r^2= 2.0D+00
+    18      0.929279  2 I  px                15     -0.508839  2 I  px         
+    21      0.237519  2 I  px                12      0.221063  2 I  px         
+     9      0.057183  2 I  px         
+ 
+ Vector   27  Occ=2.000000D+00  E=-2.818635D-01  Symmetry=e
+              MO Center=  1.7D-15,  1.2D-15,  4.1D-03, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.803139  2 I  py                18     -0.467708  2 I  px         
-    16     -0.439769  2 I  py                15      0.256100  2 I  px         
-    22      0.205278  2 I  py                13      0.191056  2 I  py         
-    21     -0.119544  2 I  px                12     -0.111261  2 I  px         
-    10      0.049421  2 I  py                 9     -0.028780  2 I  px         
-
- Vector   28  Occ=0.000000D+00  E=-3.558129D-02  Symmetry=a1
-              MO Center=  6.8D-15, -2.1D-15, -4.6D-01, r^2= 3.2D+00
+    19      0.929279  2 I  py                16     -0.508839  2 I  py         
+    22      0.237519  2 I  py                13      0.221063  2 I  py         
+    10      0.057183  2 I  py         
+ 
+ Vector   28  Occ=0.000000D+00  E=-3.558126D-02  Symmetry=a1
+              MO Center= -1.5D-16, -8.6D-17, -4.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.063031  1 H  s                 20      0.750197  2 I  pz         
-    23      0.562601  2 I  pz                 8     -0.397260  2 I  s          
+    23      0.562602  2 I  pz                 8     -0.397260  2 I  s          
     17     -0.349368  2 I  pz                 1      0.285529  1 H  s          
      7      0.265605  2 I  s                  6      0.153286  2 I  s          
     14      0.148532  2 I  pz                36      0.133630  2 I  d  0       
-
+ 
  Vector   29  Occ=0.000000D+00  E= 1.508964D-01  Symmetry=a1
-              MO Center=  1.6D-14, -1.1D-15,  1.9D-01, r^2= 5.8D+00
+              MO Center=  3.4D-16,  7.5D-17,  1.9D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.430640  2 I  pz                20     -1.123102  2 I  pz         
+    23      1.430639  2 I  pz                20     -1.123102  2 I  pz         
     17      0.416648  2 I  pz                 8     -0.244296  2 I  s          
-     2      0.182480  1 H  s                 14     -0.172214  2 I  pz         
-     7     -0.126387  2 I  s                 36      0.092914  2 I  d  0       
+     2      0.182479  1 H  s                 14     -0.172214  2 I  pz         
+     7     -0.126386  2 I  s                 36      0.092914  2 I  d  0       
      1      0.044465  1 H  s                 31      0.044304  2 I  d  0       
-
- Vector   30  Occ=0.000000D+00  E= 1.809620D-01  Symmetry=e
-              MO Center=  1.1D-15, -3.2D-15,  2.9D-02, r^2= 5.7D+00
+ 
+ Vector   30  Occ=0.000000D+00  E= 1.809621D-01  Symmetry=e
+              MO Center= -2.0D-15, -1.5D-15,  2.9D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.335427  2 I  py                19     -1.198086  2 I  py         
-    16      0.448101  2 I  py                13     -0.185272  2 I  py         
-    10     -0.047366  2 I  py         
-
- Vector   31  Occ=0.000000D+00  E= 1.809620D-01  Symmetry=e
-              MO Center=  9.4D-15, -1.4D-16,  2.9D-02, r^2= 5.7D+00
+    22      1.335463  2 I  py                19     -1.198119  2 I  py         
+    16      0.448113  2 I  py                13     -0.185277  2 I  py         
+    10     -0.047367  2 I  py         
+ 
+ Vector   31  Occ=0.000000D+00  E= 1.809621D-01  Symmetry=e
+              MO Center=  9.4D-16, -1.6D-15,  2.9D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.335427  2 I  px                18     -1.198086  2 I  px         
-    15      0.448101  2 I  px                12     -0.185272  2 I  px         
-     9     -0.047366  2 I  px         
-
- Vector   32  Occ=0.000000D+00  E= 2.673693D-01  Symmetry=a1
-              MO Center= -3.9D-14, -6.3D-16,  1.4D-01, r^2= 3.1D+00
+    21      1.335463  2 I  px                18     -1.198119  2 I  px         
+    15      0.448113  2 I  px                12     -0.185277  2 I  px         
+     9     -0.047367  2 I  px         
+ 
+ Vector   32  Occ=0.000000D+00  E= 2.673692D-01  Symmetry=a1
+              MO Center= -4.3D-17, -9.1D-17,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.766584  2 I  s                  8      1.748581  2 I  s          
-    36     -0.479187  2 I  d  0               5     -0.268780  2 I  s          
-     2      0.240931  1 H  s                 23      0.223672  2 I  pz         
+    36     -0.479188  2 I  d  0               5     -0.268780  2 I  s          
+     2      0.240931  1 H  s                 23      0.223671  2 I  pz         
     20     -0.163671  2 I  pz                31     -0.159942  2 I  d  0       
      1     -0.149630  1 H  s                  6      0.097461  2 I  s          
-
- Vector   33  Occ=0.000000D+00  E= 2.917493D-01  Symmetry=e
-              MO Center=  6.8D-17, -8.1D-17,  5.8D-02, r^2= 2.1D+00
+ 
+ Vector   33  Occ=0.000000D+00  E= 2.917492D-01  Symmetry=e
+              MO Center= -2.5D-17,  5.0D-17,  5.8D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      1.047554  2 I  d  1              32      0.349976  2 I  d  1       
-    27     -0.120604  2 I  d  1              35      0.029696  2 I  d -1       
-
- Vector   34  Occ=0.000000D+00  E= 2.917493D-01  Symmetry=e
-              MO Center= -1.3D-16, -5.1D-15,  5.8D-02, r^2= 2.1D+00
+    37      1.047729  2 I  d  1              32      0.350035  2 I  d  1       
+    27     -0.120624  2 I  d  1       
+ 
+ Vector   34  Occ=0.000000D+00  E= 2.917492D-01  Symmetry=e
+              MO Center= -1.5D-16, -4.2D-18,  5.8D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.047554  2 I  d -1              30      0.349976  2 I  d -1       
-    25     -0.120604  2 I  d -1              37     -0.029696  2 I  d  1       
-
- Vector   35  Occ=0.000000D+00  E= 3.195392D-01  Symmetry=b1
-              MO Center= -2.8D-16,  7.1D-15,  3.0D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.048270  2 I  d  2              33      0.349193  2 I  d  2       
-    28     -0.120283  2 I  d  2       
-
- Vector   36  Occ=0.000000D+00  E= 3.195393D-01  Symmetry=b2
-              MO Center= -1.8D-15, -5.1D-17,  3.0D-02, r^2= 2.1D+00
+    35      1.047729  2 I  d -1              30      0.350035  2 I  d -1       
+    25     -0.120624  2 I  d -1       
+ 
+ Vector   35  Occ=0.000000D+00  E= 3.195391D-01  Symmetry=b2
+              MO Center=  4.3D-16, -1.8D-15,  3.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.048270  2 I  d -2              29      0.349193  2 I  d -2       
     24     -0.120283  2 I  d -2       
-
+ 
+ Vector   36  Occ=0.000000D+00  E= 3.195391D-01  Symmetry=b1
+              MO Center= -5.0D-15,  4.5D-16,  3.0D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.048270  2 I  d  2              33      0.349193  2 I  d  2       
+    28     -0.120283  2 I  d  2       
+ 
  Vector   37  Occ=0.000000D+00  E= 4.748781D-01  Symmetry=a1
-              MO Center=  5.1D-15,  8.9D-16, -3.7D-01, r^2= 4.0D+00
+              MO Center=  3.0D-17,  5.8D-17, -3.7D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      2.355911  2 I  s                  2     -2.006108  1 H  s          
      7      1.380757  2 I  s                 36      1.134585  2 I  d  0       
-    23     -1.108753  2 I  pz                31      0.289701  2 I  d  0       
+    23     -1.108753  2 I  pz                31      0.289700  2 I  d  0       
      5     -0.184866  2 I  s                  1      0.148305  1 H  s          
     20     -0.138794  2 I  pz                26     -0.098674  2 I  d  0       
-
- Vector   38  Occ=0.000000D+00  E= 8.165606D-01  Symmetry=a1
-              MO Center= -4.4D-15,  9.3D-16, -1.3D+00, r^2= 2.0D+00
+ 
+ Vector   38  Occ=0.000000D+00  E= 8.165607D-01  Symmetry=a1
+              MO Center=  3.1D-17,  2.9D-17, -1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      1.393808  1 H  s                  2     -1.386097  1 H  s          
-    36     -0.473621  2 I  d  0               8      0.465498  2 I  s          
+    36     -0.473621  2 I  d  0               8      0.465499  2 I  s          
     23     -0.391823  2 I  pz                20      0.211615  2 I  pz         
-    31     -0.142551  2 I  d  0              17     -0.138716  2 I  pz         
+    31     -0.142550  2 I  d  0              17     -0.138716  2 I  pz         
      7      0.129353  2 I  s                 14      0.059088  2 I  pz         
-
+ 
 
  center of mass
  --------------
@@ -796,45 +789,45 @@ task dft
            9.549167316130           0.000000000000           0.000000000000
            0.000000000000           9.549167316130           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
-
+ 
      Multipole analysis of the density
      ---------------------------------
-
+ 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -27.000000    -27.000000     54.000000
-
-     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     -0.260799     -0.130399     -0.130399      0.000000
-
-     2   2 0 0    -22.137639    -11.068819    -11.068819      0.000000
+ 
+     2   2 0 0    -22.137641    -11.068821    -11.068821      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    -22.137639    -11.068819    -11.068819      0.000000
+     2   0 2 0    -22.137641    -11.068821    -11.068821      0.000000
      2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2    -18.126481    -13.749949    -13.749949      9.373418
-
-
- Task  times  cpu:        5.3s     wall:        5.3s
-
+     2   0 0 2    -18.126482    -13.749950    -13.749950      9.373418
+ 
 
+ Task  times  cpu:       28.5s     wall:       32.0s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
  Summary of allocated global arrays
 -----------------------------------
   array 0 => double precision sf 1(38,38),  handle: -987 
 
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 85, address 0x12f0b9e28:
+heap block 'gridpts', handle 108, address 0x1471e068:
 	type of elements:		double precision
-	number of elements:		33554432
-	address of client space:	0x12f0b9e80
-	index for client space:		42091381
-	total number of bytes:		268435552
+	number of elements:		56883868
+	address of client space:	0x1471e0c0
+	index for client space:		9206901
+	total number of bytes:		455071040
 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
@@ -843,17 +836,17 @@ MA usage statistics:
 					      ----	     -----
 	current number of blocks	         1	         0
 	maximum number of blocks	        23	        64
-	current total bytes		 268435552	         0
-	maximum total bytes		 280591032	  22534568
-	maximum total K-bytes		    280592	     22535
-	maximum total M-bytes		       281	        23
-
-
+	current total bytes		 455071040	         0
+	maximum total bytes		 519233528	  22534696
+	maximum total K-bytes		    519234	     22535
+	maximum total M-bytes		       520	        23
+ 
+ 
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
-
+ 
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -879,7 +872,7 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
-
+ 
                                       AUTHORS
                                       -------
   E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
@@ -902,7 +895,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        5.4s     wall:        5.4s
- 0 freed nb_state ptr 0x613000005d00 
- 1 freed nb_state ptr 0x613000005d00 
- 2 freed nb_state ptr 0x613000005d00 
+ Total times  cpu:       29.2s     wall:       32.9s
diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out
index 8e8ef51c09..cc33bbd854 100644
--- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out
+++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out
@@ -1,13 +1,11 @@
- argument  1 = /home/edo/tahoma/nwchem-ompi/src/w2_bmk.nw
+ argument  1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw
   NWChem w/ OpenMP: maximum threads =    1
- 
+
 
 
 ============================== echo of input deck ==============================
 echo
 start w2_mbk
-permanent_dir /tahoma/edo/scr
-scratch_dir /big_scratch
 #https://theochem.weizmann.ac.il/web/papers/BMK/hbonds.txt
 geometry w2
 O    -0.06669458    -1.51548186     0.00000000
@@ -44,6 +42,7 @@ noprint "final vectors analysis" multipole
 end
 set geometry w1
 set lindep:n_dep 0
+set grid:eaf_size_in_dbl              9304257
 task dft optimize ignore
 
 driver
@@ -67,26 +66,26 @@ task dft optimize
 
                                          
                                          
- 
- 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
- 
- 
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2020
+
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -102,21 +101,21 @@ task dft optimize
            Job information
            ---------------
 
-    hostname        = t81.emsl.pnl.gov
-    program         = /big_scratch/nwchem.edo
-    date            = Mon Jul 12 14:10:11 2021
+    hostname        = t83.emsl.pnl.gov
+    program         = /opt/nwchem/bin/nwchem
+    date            = Mon Dec 12 17:44:31 2022
 
-    compiled        = Mon_Jul_12_12:47:23_2021
-    source          = /home/edo/tahoma/nwchem-ompi
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-2392-ge887fb6
+    compiled        = Mon_Dec_12_20:14:36_2022
+    source          = /nwchem
+    nwchem branch   = 7.2.0
+    nwchem revision = N/A
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = /home/edo/tahoma/nwchem-ompi/src/w2_bmk.nw
+    input           = /tahoma/edo/actions-runner/_work/nwchem/nwchem.3678483314.88.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw
     prefix          = w2_mbk.
-    data base       = /tahoma/edo/scr/w2_mbk.db
+    data base       = ./w2_mbk.db
     status          = startup
-    nproc           =       70
+    nproc           =       51
     time left       =     -1s
 
 
@@ -124,27 +123,27 @@ task dft optimize
            Memory information
            ------------------
 
-    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
+    heap     =  123883399 doubles =    945.2 Mbytes
+    stack    =  123883395 doubles =    945.2 Mbytes
+    global   =   70790513 doubles =    540.1 Mbytes (distinct from heap & stack)
+    total    =  318557307 doubles =   2430.4 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
-  0 permanent = /tahoma/edo/scr
+
+  0 permanent = .
   0 scratch   = /big_scratch
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "w2" by  1.889725989
  (inverse scale =  0.529177249)
@@ -155,19 +154,19 @@ task dft optimize
           auto-z
           ------
   autoz: The atoms group into disjoint clusters
- cluster   1:    1    2    3 
- cluster   2:    4    5    6 
+ cluster   1:    1    2    3
+ cluster   2:    4    5    6
  Connecting clusters   1   2 via atoms    3    4 r = 1.95
   autoz: regenerating connections with new bonds
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                                 Geometry "w2" -> ""
                                 -------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06767839     1.51331175     0.00000000
@@ -176,13 +175,13 @@ task dft optimize
     4 O                    8.0000     0.06186349    -1.39054259     0.00000000
     5 H                    1.0000    -0.41358740    -1.71777240    -0.76387049
     6 H                    1.0000    -0.41358740    -1.71777240     0.76387049
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)      36.6753185594
 
@@ -190,27 +189,27 @@ task dft optimize
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
- 
+     0.0000000000    -0.0000000000     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       0.95570
@@ -226,8 +225,8 @@ task dft optimize
    11 Torsion                  1     3     4     5          58.13300
    12 Torsion                  1     3     4     6         -58.13300
    13 Torsion                  2     1     3     4         180.00000
- 
- 
+
+
             XYZ format geometry
             -------------------
      6
@@ -238,7 +237,7 @@ task dft optimize
  O                     0.06186349    -1.39054259     0.00000000
  H                    -0.41358740    -1.71777240    -0.76387049
  H                    -0.41358740    -1.71777240     0.76387049
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -276,27 +275,27 @@ task dft optimize
           ------
           auto-z
           ------
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                                Geometry "w1" -> "  "
                                ---------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.11547716
     2 H                    1.0000    -0.76373356     0.00000000    -0.46190863
     3 H                    1.0000     0.76373356     0.00000000    -0.46190863
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       9.1897790219
 
@@ -304,34 +303,34 @@ task dft optimize
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
- 
+     0.0000000000     0.0000000000    -0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       0.95743
     2 Stretch                  1     3                       0.95743
     3 Bend                     2     1     3               105.82113
- 
- 
+
+
             XYZ format geometry
             -------------------
      3
@@ -339,7 +338,7 @@ task dft optimize
  O                     0.00000000     0.00000000     0.11547716
  H                    -0.76373356     0.00000000    -0.46190863
  H                     0.76373356     0.00000000    -0.46190863
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -366,7 +365,7 @@ task dft optimize
 
 
   library name resolved from: environment
-  library file name is: </cluster/apps/nwchem/nwchem-7.0.1/src/basis/libraries/>
+  library file name is: </cluster/apps/nwchem/nwchem/src/basis/libraries/>
   
 
  **** WARNING Zero Coefficient **** on atom "             bqO"
@@ -391,16 +390,16 @@ task dft optimize
  *                          aug-pc-2                  on all atoms 
 
 
- 
+
   Deleted DRIVER restart files 
- 
- 
- 
+
+
+
                            NWChem Geometry Optimization
                            ----------------------------
- 
- 
-  no constraints, skipping   0.000000000000000E+000
+
+
+  no constraints, skipping    0.0000000000000000     
  maximum gradient threshold         (gmax) =   0.000015
  rms gradient threshold             (grms) =   0.000010
  maximum cartesian step threshold   (xmax) =   0.000060
@@ -408,7 +407,7 @@ task dft optimize
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -424,38 +423,38 @@ task dft optimize
           Energy Minimization
           -------------------
 
- 
+
  Names of Z-matrix variables 
     1              2              3         
- 
+
  Variables with the same non-blank name are constrained to be equal
- 
- 
+
+
  Using diagonal initial Hessian 
  Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
 
           --------
           Step   0
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w1"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.11547716
     2 H                    1.0000    -0.76373356     0.00000000    -0.46190863
     3 H                    1.0000     0.76373356     0.00000000    -0.46190863
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       9.1897790219
 
@@ -463,25 +462,25 @@ task dft optimize
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
- 
+     0.0000000000     0.0000000000    -0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -516,20 +515,15 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -538,9 +532,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -559,22 +550,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -587,33 +562,9 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -633,7 +584,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -643,28 +593,17 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -677,26 +616,13 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -704,17 +630,12 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -726,7 +647,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -739,17 +660,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -757,7 +667,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -787,12 +696,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -800,8 +703,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -812,10 +713,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -824,17 +721,11 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -847,12 +738,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -864,7 +749,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -883,20 +768,20 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -906,30 +791,16 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -942,7 +813,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -963,49 +834,24 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -1013,71 +859,34 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -1091,12 +900,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1108,20 +911,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -1143,12 +932,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1176,7 +959,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -1194,7 +977,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -1212,24 +995,12 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -1281,25 +1052,16 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -1317,35 +1079,35 @@ task dft optimize
   1 S  1.13500000E+01  0.018487
   1 S  2.59930000E+00  0.089742
   1 S  7.35130000E-01  0.281110
- 
+
   2 S  2.31670000E-01  1.000000
- 
+
   3 S  7.41470000E-02  1.000000
- 
+
   4 S  2.23340000E-02  1.000000
- 
+
   5 P  1.60000000E+00  1.000000
- 
+
   6 P  4.50000000E-01  1.000000
- 
+
   7 P  6.70010000E-02  1.000000
- 
+
   8 D  1.25000000E+00  1.000000
- 
+
   9 D  8.93340000E-02  1.000000
- 
+
   bqO
   ---
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  1.47820000E+04  0.000535
-  1 S  2.21730000E+03  0.004137
+  1 S  2.21730000E+03  0.004138
   1 S  5.04740000E+02  0.021245
   1 S  1.42870000E+02  0.082453
   1 S  4.63000000E+01  0.236710
   1 S  1.63370000E+01  0.440390
   1 S  5.98280000E+00  0.364650
- 
+
   2 S  2.21730000E+03 -0.000002
   2 S  5.04740000E+02 -0.000058
   2 S  1.42870000E+02 -0.000795
@@ -1353,46 +1115,46 @@ task dft optimize
   2 S  1.63370000E+01 -0.040574
   2 S  5.98280000E+00 -0.091594
   2 S  1.67180000E+00  0.209400
- 
+
   3 S  6.46620000E-01  1.000000
- 
+
   4 S  2.16690000E-01  1.000000
- 
+
   5 S  6.81410000E-02  1.000000
- 
+
   6 P  6.04240000E+01  0.006895
   6 P  1.39350000E+01  0.049005
   6 P  4.15310000E+00  0.182550
   6 P  1.41580000E+00  0.376330
- 
+
   7 P  4.75490000E-01  1.000000
- 
+
   8 P  1.45290000E-01  1.000000
- 
+
   9 P  4.18710000E-02  1.000000
- 
+
  10 D  2.20000000E+00  1.000000
- 
+
  11 D  6.50000000E-01  1.000000
- 
+
  12 D  1.25610000E-01  1.000000
- 
+
  13 F  1.10000000E+00  1.000000
- 
+
  14 F  1.67480000E-01  1.000000
- 
+
   O (Oxygen)
   ----------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  1.47820000E+04  0.000535
-  1 S  2.21730000E+03  0.004137
+  1 S  2.21730000E+03  0.004138
   1 S  5.04740000E+02  0.021245
   1 S  1.42870000E+02  0.082453
   1 S  4.63000000E+01  0.236710
   1 S  1.63370000E+01  0.440390
   1 S  5.98280000E+00  0.364650
- 
+
   2 S  2.21730000E+03 -0.000002
   2 S  5.04740000E+02 -0.000058
   2 S  1.42870000E+02 -0.000795
@@ -1400,34 +1162,34 @@ task dft optimize
   2 S  1.63370000E+01 -0.040574
   2 S  5.98280000E+00 -0.091594
   2 S  1.67180000E+00  0.209400
- 
+
   3 S  6.46620000E-01  1.000000
- 
+
   4 S  2.16690000E-01  1.000000
- 
+
   5 S  6.81410000E-02  1.000000
- 
+
   6 P  6.04240000E+01  0.006895
   6 P  1.39350000E+01  0.049005
   6 P  4.15310000E+00  0.182550
   6 P  1.41580000E+00  0.376330
- 
+
   7 P  4.75490000E-01  1.000000
- 
+
   8 P  1.45290000E-01  1.000000
- 
+
   9 P  4.18710000E-02  1.000000
- 
+
  10 D  2.20000000E+00  1.000000
- 
+
  11 D  6.50000000E-01  1.000000
- 
+
  12 D  1.25610000E-01  1.000000
- 
+
  13 F  1.10000000E+00  1.000000
- 
+
  14 F  1.67480000E-01  1.000000
- 
+
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -1436,23 +1198,23 @@ task dft optimize
   1 S  1.13500000E+01  0.018487
   1 S  2.59930000E+00  0.089742
   1 S  7.35130000E-01  0.281110
- 
+
   2 S  2.31670000E-01  1.000000
- 
+
   3 S  7.41470000E-02  1.000000
- 
+
   4 S  2.23340000E-02  1.000000
- 
+
   5 P  1.60000000E+00  1.000000
- 
+
   6 P  4.50000000E-01  1.000000
- 
+
   7 P  6.70010000E-02  1.000000
- 
+
   8 D  1.25000000E+00  1.000000
- 
+
   9 D  8.93340000E-02  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -1479,22 +1241,31 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         35
         a2         12
         b1         27
         b2         18
- 
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1503,7 +1274,7 @@ task dft optimize
   Caching 1-el integrals 
   tol_rho modified to match energy
   convergence criterion.
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1522,14 +1293,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -1542,7 +1313,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -1557,7 +1328,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -1568,12 +1339,12 @@ task dft optimize
 
 
  Forcing the number of linearly dependent vectors to be  0
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.78154103
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -1582,49 +1353,50 @@ task dft optimize
  2-e energy   =      36.600358
  HOMO         =      -0.481527
  LUMO         =       0.008644
- 
- 
+
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2      
- 
+
   Orbital symmetries:
- 
+
      1 a1          2 a1          3 b1          4 a1          5 b2      
      6 a1          7 b1          8 a1          9 b2         10 a1      
     11 b1         12 b1         13 a1         14 a2         15 b2      
- 
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./w2_mbk.movecs
    Time after variat. SCF:      1.6
    Time prior to 1st pass:      1.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =    545423
+ Max. records in memory =      4        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.07            13067068
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.53           114526711
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3899499774 -8.56D+01  7.42D-03  3.89D-01     1.8
- d= 0,ls=0.0,diis     2    -76.3917988321 -1.85D-03  3.20D-03  4.18D-01     1.9
- d= 0,ls=0.0,diis     3    -76.4258010036 -3.40D-02  4.27D-04  8.78D-03     2.0
- d= 0,ls=0.0,diis     4    -76.4265178624 -7.17D-04  1.19D-04  1.39D-04     2.1
- d= 0,ls=0.0,diis     5    -76.4265294140 -1.16D-05  4.13D-05  9.40D-07     2.2
- d= 0,ls=0.0,diis     6    -76.4265296125 -1.99D-07  6.56D-06  2.85D-08     2.3
- d= 0,ls=0.0,diis     7    -76.4265296184 -5.90D-09  1.19D-06  4.95D-10     2.4
- d= 0,ls=0.0,diis     8    -76.4265296185 -1.37D-10  9.64D-08  5.92D-12     2.5
+ d= 0,ls=0.0,diis     1    -76.3899499773 -8.56D+01  7.42D-03  3.89D-01     1.7
+ d= 0,ls=0.0,diis     2    -76.3917988320 -1.85D-03  3.20D-03  4.18D-01     1.8
+ d= 0,ls=0.0,diis     3    -76.4258010036 -3.40D-02  4.27D-04  8.78D-03     1.9
+ d= 0,ls=0.0,diis     4    -76.4265178623 -7.17D-04  1.19D-04  1.39D-04     2.0
+ d= 0,ls=0.0,diis     5    -76.4265294139 -1.16D-05  4.13D-05  9.40D-07     2.1
+ d= 0,ls=0.0,diis     6    -76.4265296124 -1.99D-07  6.56D-06  2.85D-08     2.2
+ d= 0,ls=0.0,diis     7    -76.4265296183 -5.90D-09  1.19D-06  4.95D-10     2.3
+ d= 0,ls=0.0,diis     8    -76.4265296184 -1.36D-10  9.64D-08  5.92D-12     2.4
 
 
-         Total DFT energy =      -76.426529618510
-      One electron energy =     -123.077294240799
-           Coulomb energy =       46.756046150482
-    Exchange-Corr. energy =       -9.295060550072
+         Total DFT energy =      -76.426529618440
+      One electron energy =     -123.077294240679
+           Coulomb energy =       46.756046150418
+    Exchange-Corr. energy =       -9.295060550057
  Nuclear repulsion energy =        9.189779021879
 
  Numeric. integr. density =       10.000000014574
@@ -1632,17 +1404,17 @@ task dft optimize
      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
- 
+
 
  center of mass
  --------------
@@ -1672,12 +1444,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1708,21 +1474,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1747,12 +1498,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1807,24 +1552,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -1838,12 +1570,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1856,37 +1582,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1929,12 +1630,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -1953,11 +1648,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -1980,8 +1670,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -1993,7 +1682,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -2020,23 +1709,11 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2049,16 +1726,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2071,25 +1738,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2107,8 +1755,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -2140,12 +1786,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2161,7 +1801,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -2170,12 +1810,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2212,15 +1846,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2245,12 +1870,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2305,12 +1924,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2326,34 +1939,11 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -2361,16 +1951,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -2386,12 +1966,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2404,12 +1978,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -2426,13 +1994,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -2451,34 +2012,17 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -2493,7 +2037,7 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -2512,14 +2056,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -2532,7 +2076,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -2547,7 +2091,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -2556,12 +2100,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -2576,15 +2120,15 @@ task dft optimize
    1 O       0.000000   0.000000   0.218220    0.000000   0.000000   0.000242
    2 H      -1.443247   0.000000  -0.872881   -0.001243   0.000000  -0.000121
    3 H       1.443247   0.000000  -0.872881    0.001243   0.000000  -0.000121
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.05   |
+                 |  CPU   |       0.00   |       0.06   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.05   |
+                 |  WALL  |       0.00   |       0.06   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
@@ -2597,154 +2141,22 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95743    0.00106
     2 Stretch                  1     3                       0.95743    0.00106
     3 Bend                     2     1     3               105.82113    0.00063
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -2812,17 +2224,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -3056,7 +2457,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -3328,12 +2728,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -3358,12 +2752,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -3376,78 +2764,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -3467,14 +2783,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         35
         a2         12
         b1         27
         b2         18
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -3493,14 +2809,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -3513,7 +2829,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -3528,7 +2844,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -3544,63 +2860,63 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2      
- 
+
   Orbital symmetries:
- 
+
      1 a1          2 a1          3 b1          4 a1          5 b2      
      6 a1          7 b1          8 a1          9 b2         10 a1      
     11 b1         12 b1         13 a1         14 a2         15 b2      
- 
+
    Time after variat. SCF:      3.0
    Time prior to 1st pass:      3.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =    545423
+ Max. records in memory =      4        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.07            13067068
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.53           114526447
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
  d= 0,ls=0.0,diis     1    -76.4265309686 -8.56D+01  6.92D-05  4.08D-05     3.1
  d= 0,ls=0.0,diis     2    -76.4265338654 -2.90D-06  2.56D-05  4.87D-06     3.2
  d= 0,ls=0.0,diis     3    -76.4265339359 -7.05D-08  8.08D-06  4.06D-06     3.3
- d= 0,ls=0.0,diis     4    -76.4265342620 -3.26D-07  2.11D-06  8.24D-09     3.4
- d= 0,ls=0.0,diis     5    -76.4265342629 -8.97D-10  6.17D-07  2.66D-10     3.6
+ d= 0,ls=0.0,diis     4    -76.4265342621 -3.26D-07  2.11D-06  8.24D-09     3.4
+ d= 0,ls=0.0,diis     5    -76.4265342629 -8.98D-10  6.17D-07  2.66D-10     3.5
 
 
-         Total DFT energy =      -76.426534262922
-      One electron energy =     -123.104372394031
-           Coulomb energy =       46.768870612644
-    Exchange-Corr. energy =       -9.296672374843
- Nuclear repulsion energy =        9.205639893308
+         Total DFT energy =      -76.426534262950
+      One electron energy =     -123.104372394352
+           Coulomb energy =       46.768870612755
+    Exchange-Corr. energy =       -9.296672374851
+ Nuclear repulsion energy =        9.205639893498
 
  Numeric. integr. density =       10.000000014248
 
-     Total iterative time =      0.6s
+     Total iterative time =      0.5s
+
 
 
- 
                   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
- 
+
 
  center of mass
  --------------
@@ -3608,135 +2924,65 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-           2.143197108723           0.000000000000           0.000000000000
-           0.000000000000           6.306633111809           0.000000000000
-           0.000000000000           0.000000000000           4.163436003086
+           2.143197108382           0.000000000000           0.000000000000
+           0.000000000000           6.306633111564           0.000000000000
+           0.000000000000           0.000000000000           4.163436003182
  Line search: 
      step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy=    -76.426534 mode=accept  
  new step= 1.00                   predicted energy=    -76.426534
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   1
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w1"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.11657001
     2 H                    1.0000    -0.76053560     0.00000000    -0.46245506
     3 H                    1.0000     0.76053560     0.00000000    -0.46245506
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)       9.2056398933
+
+ Effective nuclear repulsion energy (a.u.)       9.2056398935
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0144563740
- 
+     0.0000000000     0.0000000000     0.0144563736
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -3798,14 +3044,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -3825,180 +3063,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -4083,6 +3147,27 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -4122,7 +3207,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -4226,6 +3310,118 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4286,21 +3482,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4361,99 +3542,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4521,16 +3609,16 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         35
         a2         12
         b1         27
         b2         18
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =    -76.426534262922
+         Total DFT energy =    -76.426534262950
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -4543,16 +3631,8 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4583,13 +3663,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
 
@@ -4605,36 +3678,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4650,21 +3693,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -4678,9 +3707,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -4703,99 +3729,30 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4838,18 +3795,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4878,9 +3823,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -4895,33 +3837,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -4957,8 +3872,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -4971,10 +3884,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -5000,18 +3909,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5106,6 +4003,7 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -5226,14 +4124,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -5295,18 +4185,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5325,20 +4203,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5368,11 +4232,7 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -5391,14 +4251,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -5411,7 +4271,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -5426,7 +4286,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -5435,12 +4295,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -5455,15 +4315,15 @@ task dft optimize
    1 O       0.000000   0.000000   0.220285    0.000000   0.000000  -0.000899
    2 H      -1.437204   0.000000  -0.873913    0.000644   0.000000   0.000449
    3 H       1.437204   0.000000  -0.873913   -0.000644   0.000000   0.000449
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.05   |
+                 |  CPU   |       0.00   |       0.06   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.05   |
+                 |  WALL  |       0.00   |       0.06   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
@@ -5476,39 +4336,21 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95587   -0.00078
     2 Stretch                  1     3                       0.95587   -0.00078
     3 Bend                     2     1     3               105.43317   -0.00003
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -5528,12 +4370,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5546,22 +4382,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5580,12 +4400,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5628,20 +4442,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5660,8 +4460,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5680,22 +4478,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5773,30 +4555,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -5816,12 +4574,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5834,30 +4586,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5870,15 +4604,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5933,12 +4658,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -5956,9 +4675,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -6014,12 +4730,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6044,20 +4754,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6100,12 +4796,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6117,10 +4807,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -6188,9 +4874,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6215,12 +4898,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6233,27 +4910,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6278,12 +4934,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6296,24 +4946,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6345,14 +4977,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         35
         a2         12
         b1         27
         b2         18
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -6371,14 +5003,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -6391,7 +5023,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -6406,7 +5038,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -6422,63 +5054,63 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2      
- 
+
   Orbital symmetries:
- 
+
      1 a1          2 a1          3 b1          4 a1          5 b2      
      6 a1          7 b1          8 a1          9 b2         10 a1      
     11 b1         12 b1         13 a1         14 a2         15 b2      
- 
-   Time after variat. SCF:      4.2
-   Time prior to 1st pass:      4.2
+
+   Time after variat. SCF:      4.1
+   Time prior to 1st pass:      4.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =    545423
+ Max. records in memory =      4        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.07            13067068
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.53           114526711
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265349635 -8.56D+01  1.61D-05  4.89D-06     4.3
- d= 0,ls=0.0,diis     2    -76.4265352879 -3.24D-07  8.11D-06  8.71D-07     4.4
- d= 0,ls=0.0,diis     3    -76.4265353158 -2.79D-08  3.14D-06  5.18D-07     4.5
- d= 0,ls=0.0,diis     4    -76.4265353579 -4.21D-08  7.60D-07  2.93D-09     4.6
- d= 0,ls=0.0,diis     5    -76.4265353582 -3.20D-10  3.46D-07  6.73D-11     4.7
+ d= 0,ls=0.0,diis     1    -76.4265349635 -8.56D+01  1.61D-05  4.89D-06     4.2
+ d= 0,ls=0.0,diis     2    -76.4265352879 -3.24D-07  8.11D-06  8.71D-07     4.3
+ d= 0,ls=0.0,diis     3    -76.4265353157 -2.79D-08  3.14D-06  5.18D-07     4.4
+ d= 0,ls=0.0,diis     4    -76.4265353578 -4.21D-08  7.60D-07  2.93D-09     4.5
+ d= 0,ls=0.0,diis     5    -76.4265353581 -3.20D-10  3.46D-07  6.73D-11     4.7
 
 
-         Total DFT energy =      -76.426535358192
-      One electron energy =     -123.091678999930
-           Coulomb energy =       46.762612614757
-    Exchange-Corr. energy =       -9.295918126958
- Nuclear repulsion energy =        9.198449153939
+         Total DFT energy =      -76.426535358144
+      One electron energy =     -123.091679000027
+           Coulomb energy =       46.762612614790
+    Exchange-Corr. energy =       -9.295918126954
+ Nuclear repulsion energy =        9.198449154048
 
  Numeric. integr. density =       10.000000014294
 
-     Total iterative time =      0.6s
+     Total iterative time =      0.5s
+
 
 
- 
                   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
- 
+
 
  center of mass
  --------------
@@ -6486,76 +5118,64 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-           2.147074849787           0.000000000000           0.000000000000
-           0.000000000000           6.316465524543           0.000000000000
-           0.000000000000           0.000000000000           4.169390674756
+           2.147074849561           0.000000000000           0.000000000000
+           0.000000000000           6.316465524404           0.000000000000
+           0.000000000000           0.000000000000           4.169390674844
  Line search: 
      step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy=    -76.426535 mode=accept  
  new step= 1.00                   predicted energy=    -76.426535
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   2
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w1"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.11691907
     2 H                    1.0000    -0.76107928     0.00000000    -0.46262959
     3 H                    1.0000     0.76107928     0.00000000    -0.46262959
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)       9.1984491539
+
+ Effective nuclear repulsion energy (a.u.)       9.1984491540
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0190737301
- 
+     0.0000000000     0.0000000000     0.0190737298
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -6587,12 +5207,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6677,12 +5291,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6695,12 +5303,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6719,44 +5321,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6787,12 +5351,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6853,12 +5411,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6889,12 +5441,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6907,12 +5453,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -6929,13 +5469,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -6967,21 +5500,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7005,9 +5523,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -7028,20 +5543,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -7061,24 +5562,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7111,21 +5600,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -7169,23 +5643,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7197,21 +5654,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -7231,7 +5673,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -7264,18 +5706,11 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -7289,12 +5724,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7318,19 +5747,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7355,12 +5771,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7379,12 +5789,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -7398,16 +5802,16 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         35
         a2         12
         b1         27
         b2         18
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =    -76.426535358192
+         Total DFT energy =    -76.426535358144
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -7416,30 +5820,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7464,12 +5844,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7488,12 +5862,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7506,12 +5874,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7560,12 +5922,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7602,24 +5958,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7644,24 +5988,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7692,12 +6018,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7728,37 +6048,10 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -7784,8 +6077,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -7810,18 +6101,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -7853,10 +6132,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7909,8 +6184,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -7925,36 +6198,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -7995,11 +6238,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -8007,8 +6245,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -8021,21 +6257,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -8049,15 +6270,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8076,16 +6288,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8110,14 +6312,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8166,12 +6360,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8190,12 +6378,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8214,12 +6396,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8229,7 +6405,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -8249,7 +6425,7 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -8268,14 +6444,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -8288,7 +6464,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -8303,7 +6479,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -8312,12 +6488,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -8332,19 +6508,19 @@ task dft optimize
    1 O       0.000000   0.000000   0.220945    0.000000   0.000000   0.000011
    2 H      -1.438231   0.000000  -0.874243   -0.000004   0.000000  -0.000006
    3 H       1.438231   0.000000  -0.874243    0.000004   0.000000  -0.000006
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.05   |
+                 |  CPU   |       0.01   |       0.06   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.05   |
+                 |  WALL  |       0.01   |       0.06   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2     -76.42653536 -1.1D-06  0.00001  0.00001  0.00055  0.00103      5.1
+@    2     -76.42653536 -1.1D-06  0.00001  0.00001  0.00055  0.00103      5.2
                                      ok       ok                    
 
 
@@ -8353,33 +6529,21 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95662    0.00001
     2 Stretch                  1     3                       0.95662    0.00001
     3 Bend                     2     1     3               105.42272   -0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -8439,13 +6603,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -8456,8 +6613,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -8465,30 +6620,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8513,12 +6644,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8536,71 +6661,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -8621,12 +6681,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8644,16 +6698,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -8663,24 +6707,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -8703,7 +6735,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -8871,11 +6902,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -8890,18 +6916,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -8914,17 +6933,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -8951,21 +6959,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9008,12 +7001,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9025,15 +7012,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9053,11 +7031,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9071,23 +7044,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9135,7 +7091,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9184,13 +7139,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9222,14 +7170,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         35
         a2         12
         b1         27
         b2         18
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -9248,14 +7196,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -9268,7 +7216,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -9283,7 +7231,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -9299,60 +7247,60 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2      
- 
+
   Orbital symmetries:
- 
+
      1 a1          2 a1          3 b1          4 a1          5 b2      
      6 a1          7 b1          8 a1          9 b2         10 a1      
     11 b1         12 b1         13 a1         14 a2         15 b2      
- 
-   Time after variat. SCF:      5.3
-   Time prior to 1st pass:      5.3
+
+   Time after variat. SCF:      5.4
+   Time prior to 1st pass:      5.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =    545423
+ Max. records in memory =      4        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.07            13066804
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.53           114526447
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265353583 -8.56D+01  2.45D-07  7.51D-10     5.4
- d= 0,ls=0.0,diis     2    -76.4265353583 -6.70D-11  7.37D-08  7.14D-11     5.5
+ d= 0,ls=0.0,diis     1    -76.4265353583 -8.56D+01  2.45D-07  7.51D-10     5.5
+ d= 0,ls=0.0,diis     2    -76.4265353584 -6.61D-11  7.37D-08  7.14D-11     5.6
 
 
-         Total DFT energy =      -76.426535358348
-      One electron energy =     -123.091814387033
-           Coulomb energy =       46.762692708688
-    Exchange-Corr. energy =       -9.295927791121
- Nuclear repulsion energy =        9.198514111118
+         Total DFT energy =      -76.426535358364
+      One electron energy =     -123.091814387228
+           Coulomb energy =       46.762692708737
+    Exchange-Corr. energy =       -9.295927791115
+ Nuclear repulsion energy =        9.198514111243
 
  Numeric. integr. density =       10.000000014295
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
+
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                3.0          3.0
                      a2                0.0          0.0
                      b1                1.0          1.0
                      b2                1.0          1.0
- 
+
 
  center of mass
  --------------
@@ -9360,73 +7308,64 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-           2.146965751511           0.000000000000           0.000000000000
-           0.000000000000           6.316381059185           0.000000000000
-           0.000000000000           0.000000000000           4.169415307674
+           2.146965751191           0.000000000000           0.000000000000
+           0.000000000000           6.316381059029           0.000000000000
+           0.000000000000           0.000000000000           4.169415307838
  Line search: 
-     step= 1.00 grad=-2.8D-10 hess= 1.2D-10 energy=    -76.426535 mode=accept  
+     step= 1.00 grad=-2.8D-10 hess= 5.8D-11 energy=    -76.426535 mode=accept  
  new step= 1.00                   predicted energy=    -76.426535
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   3
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w1"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.11690925
     2 H                    1.0000    -0.76108153     0.00000000    -0.46262468
     3 H                    1.0000     0.76108153     0.00000000    -0.46262468
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)       9.1985141111
+
+ Effective nuclear repulsion energy (a.u.)       9.1985141112
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0189438802
- 
+     0.0000000000     0.0000000000     0.0189438798
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9438,6 +7377,7 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9448,11 +7388,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -9473,12 +7409,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9488,24 +7418,15 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9518,7 +7439,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9543,23 +7463,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9569,12 +7478,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -9587,9 +7491,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -9604,37 +7505,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9647,7 +7523,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9660,12 +7535,10 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9677,16 +7550,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -9698,17 +7561,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9726,15 +7581,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9742,13 +7588,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9767,12 +7606,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9797,12 +7630,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9818,7 +7645,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -9847,9 +7674,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -9887,13 +7711,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9918,12 +7735,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9936,12 +7747,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -9965,9 +7770,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -9987,17 +7789,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -10019,12 +7810,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10040,13 +7825,13 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -10055,16 +7840,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -10074,18 +7854,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -10103,18 +7871,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10123,14 +7879,11 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -10148,25 +7901,10 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -10181,35 +7919,19 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10220,6 +7942,8 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10232,10 +7956,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -10244,13 +7964,13 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -10272,16 +7992,16 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         35
         a2         12
         b1         27
         b2         18
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =    -76.426535358348
+         Total DFT energy =    -76.426535358364
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -10294,16 +8014,8 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10312,28 +8024,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -10346,9 +8036,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10362,12 +8049,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10383,11 +8064,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -10398,12 +8074,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10415,10 +8085,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -10458,12 +8124,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10482,12 +8142,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10498,11 +8152,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -10535,12 +8184,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10606,7 +8249,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10638,8 +8280,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10671,37 +8311,11 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10728,17 +8342,9 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10746,8 +8352,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10768,19 +8372,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10788,18 +8379,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -10812,19 +8391,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -10850,29 +8421,12 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10892,25 +8446,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -10925,8 +8465,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10939,19 +8477,8 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -10976,19 +8503,11 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -11000,15 +8519,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -11019,14 +8529,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -11051,16 +8553,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -11123,7 +8615,7 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -11142,14 +8634,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -11162,7 +8654,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   200
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -11177,7 +8669,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -11186,12 +8678,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -11206,19 +8698,19 @@ task dft optimize
    1 O       0.000000   0.000000   0.220926    0.000000   0.000000   0.000000
    2 H      -1.438236   0.000000  -0.874234   -0.000000   0.000000  -0.000000
    3 H       1.438236   0.000000  -0.874234    0.000000   0.000000  -0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.05   |
+                 |  CPU   |       0.00   |       0.06   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.05   |
+                 |  WALL  |       0.00   |       0.06   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -76.42653536 -1.6D-10  0.00000  0.00000  0.00001  0.00002      6.0
+@    3     -76.42653536 -2.2D-10  0.00000  0.00000  0.00001  0.00002      6.1
                                      ok       ok       ok       ok  
 
 
@@ -11227,13 +8719,13 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95661    0.00000
     2 Stretch                  1     3                       0.95661    0.00000
     3 Bend                     2     1     3               105.42428    0.00000
- 
+
 
       ----------------------
       Optimization converged
@@ -11242,7 +8734,7 @@ task dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -76.42653536 -1.6D-10  0.00000  0.00000  0.00001  0.00002      6.0
+@    3     -76.42653536 -2.2D-10  0.00000  0.00000  0.00001  0.00002      6.1
                                      ok       ok       ok       ok  
 
 
@@ -11251,70 +8743,70 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95661    0.00000
     2 Stretch                  1     3                       0.95661    0.00000
     3 Bend                     2     1     3               105.42428    0.00000
- 
- 
- 
+
+
+
                             Geometry "geometry" -> "w1"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.11690925
     2 H                    1.0000    -0.76108153     0.00000000    -0.46262468
     3 H                    1.0000     0.76108153     0.00000000    -0.46262468
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)       9.1985141111
+
+ Effective nuclear repulsion energy (a.u.)       9.1985141112
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0189438802
- 
+     0.0000000000     0.0000000000     0.0189438798
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
- 
+
+
                 Final and change from initial internal coordinates
                 --------------------------------------------------
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95661   -0.00081
     2 Stretch                  1     3                       0.95661   -0.00081
     3 Bend                     2     1     3               105.42428   -0.39685
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -11341,23 +8833,23 @@ task dft optimize
 
 
 
- Task  times  cpu:        3.6s     wall:        4.7s
- 
- 
+ Task  times  cpu:        4.2s     wall:        5.1s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
- 
+
+
+
   Deleted DRIVER restart files 
- 
- 
- 
+
+
+
                            NWChem Geometry Optimization
                            ----------------------------
- 
- 
-  no constraints, skipping   0.000000000000000E+000
+
+
+  no constraints, skipping    0.0000000000000000     
  maximum gradient threshold         (gmax) =   0.000015
  rms gradient threshold             (grms) =   0.000010
  maximum cartesian step threshold   (xmax) =   0.000060
@@ -11381,28 +8873,28 @@ task dft optimize
           Energy Minimization
           -------------------
 
- 
+
  Names of Z-matrix variables 
     1              2              3              4              5         
     6              7              8              9             10         
    11             12             13         
- 
+
  Variables with the same non-blank name are constrained to be equal
- 
- 
+
+
  Using diagonal initial Hessian 
  Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
 
           --------
           Step   0
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06767839     1.51331175     0.00000000
@@ -11411,13 +8903,13 @@ task dft optimize
     4 O                    8.0000     0.06186349    -1.39054259     0.00000000
     5 H                    1.0000    -0.41358740    -1.71777240    -0.76387049
     6 H                    1.0000    -0.41358740    -1.71777240     0.76387049
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)      36.6753185594
 
@@ -11425,37 +8917,25 @@ task dft optimize
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
- 
+     0.0000000000    -0.0000000000     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -11703,12 +9183,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -11751,12 +9225,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -11811,29 +9279,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -11841,12 +9291,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -11871,12 +9315,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -11901,11 +9339,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -11948,79 +9381,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12045,8 +9405,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12059,14 +9417,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12079,12 +9429,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12102,17 +9446,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -12132,11 +9465,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12147,49 +9475,15 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -12201,24 +9495,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12237,24 +9513,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12298,12 +9562,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -12322,14 +9586,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -12342,7 +9606,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -12357,7 +9621,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -12374,23 +9638,22 @@ task dft optimize
            nmo= 184 nmo_file=  92
            basis="ao basis" basis_file="ao basis"
 
-  Either an incorrect movecs file was 
- specified, or linear dependence has changed,
+  Either an incorrect movecs file was specified, or linear dependence has changed,
   or the basis name was changed. 
 
  Loading old vectors from job with title :
 
 
 
- 
+
   Load of old vectors failed.   Forcing atomic density guess
- 
- 
+
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -151.56308206
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -12399,69 +9662,69 @@ task dft optimize
  2-e energy   =      91.457851
  HOMO         =      -0.480730
  LUMO         =       0.000794
- 
- 
+
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a'      
      6 a"          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a'         20 a"      
- 
+
    Time after variat. SCF:      6.4
    Time prior to 1st pass:      6.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
  d= 0,ls=0.0,diis     1   -152.7944455539 -1.89D+02  1.03D-02  7.19D-01     6.8
  d= 0,ls=0.0,diis     2   -152.8030498256 -8.60D-03  4.76D-03  6.95D-01     7.1
- d= 0,ls=0.0,diis     3   -152.8586418994 -5.56D-02  4.42D-04  1.77D-02     7.4
- d= 0,ls=0.0,diis     4   -152.8600832141 -1.44D-03  1.56D-04  3.02D-04     7.7
- d= 0,ls=0.0,diis     5   -152.8601039297 -2.07D-05  5.13D-05  4.95D-05     8.1
+ d= 0,ls=0.0,diis     3   -152.8586418994 -5.56D-02  4.42D-04  1.77D-02     7.5
+ d= 0,ls=0.0,diis     4   -152.8600832141 -1.44D-03  1.56D-04  3.02D-04     7.8
+ d= 0,ls=0.0,diis     5   -152.8601039297 -2.07D-05  5.13D-05  4.95D-05     8.2
   Resetting Diis
- d= 0,ls=0.0,diis     6   -152.8601078602 -3.93D-06  2.93D-05  3.92D-06     8.4
+ d= 0,ls=0.0,diis     6   -152.8601078602 -3.93D-06  2.93D-05  3.92D-06     8.5
  d= 0,ls=0.0,diis     7   -152.8601082460 -3.86D-07  5.39D-06  3.06D-08     8.8
- d= 0,ls=0.0,diis     8   -152.8601082499 -3.90D-09  8.16D-07  1.91D-08     9.1
- d= 0,ls=0.0,diis     9   -152.8601082515 -1.61D-09  8.94D-07  1.93D-09     9.4
- d= 0,ls=0.0,diis    10   -152.8601082518 -2.41D-10  2.65D-07  8.87D-11     9.7
+ d= 0,ls=0.0,diis     8   -152.8601082499 -3.90D-09  8.16D-07  1.91D-08     9.2
+ d= 0,ls=0.0,diis     9   -152.8601082515 -1.61D-09  8.94D-07  1.93D-09     9.5
+ d= 0,ls=0.0,diis    10   -152.8601082518 -2.41D-10  2.65D-07  8.87D-11     9.9
 
 
-         Total DFT energy =     -152.860108251772
-      One electron energy =     -282.766428145091
-           Coulomb energy =      111.831052270222
-    Exchange-Corr. energy =      -18.600050936325
+         Total DFT energy =     -152.860108251776
+      One electron energy =     -282.766428144963
+           Coulomb energy =      111.831052270061
+    Exchange-Corr. energy =      -18.600050936296
  Nuclear repulsion energy =       36.675318559422
 
  Numeric. integr. density =       20.000000000280
 
-     Total iterative time =      3.3s
+     Total iterative time =      3.4s
+
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -12469,7 +9732,7 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         280.650254557647           0.000000000000           0.000000000000
+         280.650254557648           0.000000000000           0.000000000000
            0.000000000000           8.278094548182           0.000000000000
            0.000000000000           0.000000000000         280.528291675671
 
@@ -12479,12 +9742,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12509,12 +9766,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12536,14 +9787,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -12556,28 +9799,9 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12590,12 +9814,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12616,15 +9834,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -12637,19 +9846,10 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12664,27 +9864,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -12717,13 +9896,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -12731,12 +9903,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12755,12 +9921,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12779,10 +9939,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -12803,12 +9959,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12826,20 +9976,10 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -12860,12 +10000,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12874,7 +10008,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -12942,14 +10075,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -12969,14 +10094,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -12988,10 +10105,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -13004,13 +10117,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13023,6 +10132,7 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13034,12 +10144,9 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -13052,27 +10159,11 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -13085,19 +10176,10 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13131,15 +10213,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -13148,11 +10224,8 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -13164,9 +10237,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -13181,12 +10252,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13205,12 +10270,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13232,24 +10291,18 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -13261,18 +10314,12 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -13295,24 +10342,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -13331,14 +10366,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -13351,7 +10386,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -13366,7 +10401,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -13375,12 +10410,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -13398,19 +10433,19 @@ task dft optimize
    4 O       0.116905  -2.627744   0.000000   -0.000065   0.000218   0.000000
    5 H      -0.781567  -3.246119  -1.443506    0.000030   0.000041  -0.000020
    6 H      -0.781567  -3.246119   1.443506    0.000030   0.000041   0.000020
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -152.86010825  0.0D+00  0.00030  0.00009  0.00000  0.00000     11.2
+@    0    -152.86010825  0.0D+00  0.00030  0.00009  0.00000  0.00000     11.4
                                                                     
 
 
@@ -13419,7 +10454,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95570   -0.00001
@@ -13434,40 +10469,16 @@ task dft optimize
    10 Bend                     5     4     6               105.85098    0.00003
    11 Torsion                  1     3     4     5          58.13300    0.00001
    12 Torsion                  1     3     4     6         -58.13300   -0.00001
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -13499,24 +10510,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13529,12 +10528,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13544,7 +10537,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -13560,47 +10553,17 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13619,12 +10582,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13643,12 +10600,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13667,12 +10618,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13691,12 +10636,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13757,12 +10696,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13793,23 +10726,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13821,7 +10737,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -13871,28 +10786,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13971,12 +10870,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -13998,9 +10891,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -14012,7 +10903,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -14045,12 +10936,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -14058,11 +10943,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -14075,35 +10955,14 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -14123,35 +10982,19 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -14165,24 +11008,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -14204,7 +11035,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -14231,13 +11062,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -14255,25 +11079,8 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -14298,12 +11105,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -14322,14 +11129,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -14342,7 +11149,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -14357,7 +11164,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -14373,62 +11180,62 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     11.4
-   Time prior to 1st pass:     11.4
+
+   Time after variat. SCF:     11.6
+   Time prior to 1st pass:     11.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601095384 -1.90D+02  2.72D-05  2.89D-06    11.8
- d= 0,ls=0.0,diis     2   -152.8601098684 -3.30D-07  5.86D-06  4.67D-07    12.1
- d= 0,ls=0.0,diis     3   -152.8601098783 -9.96D-09  1.86D-06  3.87D-07    12.4
- d= 0,ls=0.0,diis     4   -152.8601099104 -3.20D-08  6.33D-07  4.72D-10    12.7
- d= 0,ls=0.0,diis     5   -152.8601099105 -9.15D-11  7.84D-08  1.08D-10    13.1
+ d= 0,ls=0.0,diis     1   -152.8601095384 -1.90D+02  2.72D-05  2.89D-06    12.0
+ d= 0,ls=0.0,diis     2   -152.8601098684 -3.30D-07  5.86D-06  4.67D-07    12.3
+ d= 0,ls=0.0,diis     3   -152.8601098783 -9.96D-09  1.86D-06  3.87D-07    12.7
+ d= 0,ls=0.0,diis     4   -152.8601099104 -3.20D-08  6.33D-07  4.72D-10    13.0
+ d= 0,ls=0.0,diis     5   -152.8601099105 -9.17D-11  7.84D-08  1.08D-10    13.3
 
 
-         Total DFT energy =     -152.860109910474
-      One electron energy =     -282.728157257560
-           Coulomb energy =      111.811749458174
-    Exchange-Corr. energy =      -18.599948072841
- Nuclear repulsion energy =       36.656245961752
+         Total DFT energy =     -152.860109910473
+      One electron energy =     -282.728157257930
+           Coulomb energy =      111.811749458316
+    Exchange-Corr. energy =      -18.599948072846
+ Nuclear repulsion energy =       36.656245961988
 
  Numeric. integr. density =       20.000000000220
 
-     Total iterative time =      1.6s
+     Total iterative time =      1.7s
+
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -14436,27 +11243,27 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         281.206222804702          -0.030766807125           0.000000000000
-          -0.030766807125           8.278439009186           0.000000000000
-           0.000000000000           0.000000000000         281.086817465886
+         281.206222802673          -0.030766810038           0.000000000000
+          -0.030766810038           8.278439008905           0.000000000000
+           0.000000000000           0.000000000000         281.086817463446
  Line search: 
      step= 1.00 grad=-1.8D-06 hess= 1.7D-07 energy=   -152.860110 mode=restrict
  new step= 4.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   1
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06693052     1.52008668     0.00000000
@@ -14465,54 +11272,39 @@ task dft optimize
     4 O                    8.0000     0.06123666    -1.39573775     0.00000000
     5 H                    1.0000    -0.41431587    -1.72397738    -0.76346771
     6 H                    1.0000    -0.41431587    -1.72397738     0.76346771
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5992825522
+
+ Effective nuclear repulsion energy (a.u.)      36.5992825531
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0016010175     0.0208973502     0.0000000000
- 
+     0.0016010170     0.0208973495     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -14526,375 +11318,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15015,42 +11438,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15087,14 +11474,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15113,79 +11492,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15263,6 +11569,279 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -15352,12 +11931,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -15376,14 +11955,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -15396,7 +11975,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -15411,7 +11990,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -15427,62 +12006,62 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     13.3
-   Time prior to 1st pass:     13.3
+
+   Time after variat. SCF:     13.6
+   Time prior to 1st pass:     13.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545413
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601094671 -1.89D+02  8.13D-05  2.58D-05    13.7
- d= 0,ls=0.0,diis     2   -152.8601123940 -2.93D-06  1.73D-05  4.18D-06    14.0
- d= 0,ls=0.0,diis     3   -152.8601124830 -8.90D-08  5.51D-06  3.45D-06    14.3
- d= 0,ls=0.0,diis     4   -152.8601127684 -2.85D-07  1.83D-06  4.08D-09    14.7
- d= 0,ls=0.0,diis     5   -152.8601127692 -7.95D-10  2.32D-07  9.65D-10    15.0
+ d= 0,ls=0.0,diis     1   -152.8601094672 -1.89D+02  8.13D-05  2.58D-05    14.0
+ d= 0,ls=0.0,diis     2   -152.8601123940 -2.93D-06  1.73D-05  4.18D-06    14.3
+ d= 0,ls=0.0,diis     3   -152.8601124831 -8.90D-08  5.51D-06  3.45D-06    14.7
+ d= 0,ls=0.0,diis     4   -152.8601127685 -2.85D-07  1.83D-06  4.08D-09    15.0
+ d= 0,ls=0.0,diis     5   -152.8601127693 -7.95D-10  2.32D-07  9.65D-10    15.3
 
 
-         Total DFT energy =     -152.860112769214
-      One electron energy =     -282.613864540912
-           Coulomb energy =      111.754116098254
-    Exchange-Corr. energy =      -18.599646878729
- Nuclear repulsion energy =       36.599282552173
+         Total DFT energy =     -152.860112769271
+      One electron energy =     -282.613864542613
+           Coulomb energy =      111.754116099007
+    Exchange-Corr. energy =      -18.599646878777
+ Nuclear repulsion energy =       36.599282553112
 
  Numeric. integr. density =       19.999999999927
 
      Total iterative time =      1.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -15490,9 +12069,9 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         282.877402466666          -0.123521164927           0.000000000000
-          -0.123521164927           8.279505445848           0.000000000000
-           0.000000000000           0.000000000000         282.765706684686
+         282.877402458513          -0.123521176607           0.000000000000
+          -0.123521176607           8.279505444735           0.000000000000
+           0.000000000000           0.000000000000         282.765706674901
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -15536,12 +12115,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15560,18 +12133,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15590,24 +12151,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15620,18 +12163,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15674,12 +12205,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15692,12 +12217,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15710,12 +12229,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15728,18 +12241,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15752,9 +12253,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15785,12 +12283,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15809,13 +12301,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15834,21 +12319,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15867,20 +12337,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15899,12 +12355,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15941,8 +12391,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -15955,15 +12403,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16006,12 +12445,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16036,16 +12469,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16075,12 +12498,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -16094,18 +12511,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16118,12 +12523,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16172,30 +12571,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16232,19 +12613,7 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -16280,19 +12649,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -16305,17 +12666,10 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -16324,16 +12678,13 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -16352,14 +12703,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -16372,7 +12723,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -16387,7 +12738,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -16396,12 +12747,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -16419,7 +12770,7 @@ task dft optimize
    4 O       0.115721  -2.637562   0.000000    0.000140   0.000166   0.000000
    5 H      -0.782943  -3.257845  -1.442745   -0.000075  -0.000041   0.000012
    6 H      -0.782943  -3.257845   1.442745   -0.000075  -0.000041  -0.000012
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -16427,11 +12778,11 @@ task dft optimize
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -152.86011277 -4.5D-06  0.00008  0.00004  0.00661  0.01299     16.4
+@    1    -152.86011277 -4.5D-06  0.00008  0.00004  0.00661  0.01299     16.9
                                                                     
 
 
@@ -16440,7 +12791,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95578    0.00001
@@ -16455,28 +12806,16 @@ task dft optimize
    10 Bend                     5     4     6               105.75921   -0.00005
    11 Torsion                  1     3     4     5          58.11301   -0.00002
    12 Torsion                  1     3     4     6         -58.11301    0.00002
-   13 Torsion                  2     1     3     4         180.00000   -0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -16514,10 +12853,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16529,9 +12864,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -16539,14 +12871,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16565,32 +12889,11 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -16634,25 +12937,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16671,11 +12955,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16688,14 +12967,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16707,10 +12978,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -16724,12 +12991,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16748,12 +13009,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16799,14 +13054,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -16824,23 +13072,15 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16862,13 +13102,13 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -16892,6 +13132,8 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -16920,12 +13162,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -16934,17 +13173,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -16955,15 +13183,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17000,12 +13219,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17030,8 +13243,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17056,22 +13267,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17084,10 +13279,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17100,21 +13291,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17132,8 +13308,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -17159,12 +13333,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17175,13 +13343,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -17195,43 +13356,17 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -17241,10 +13376,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -17252,12 +13383,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17269,11 +13394,9 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -17319,12 +13442,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -17343,14 +13466,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -17363,7 +13486,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -17378,7 +13501,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -17394,62 +13517,62 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     16.6
-   Time prior to 1st pass:     16.6
+
+   Time after variat. SCF:     17.1
+   Time prior to 1st pass:     17.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601125789 -1.89D+02  3.91D-05  5.19D-06    17.0
- d= 0,ls=0.0,diis     2   -152.8601131490 -5.70D-07  7.28D-06  6.23D-07    17.3
- d= 0,ls=0.0,diis     3   -152.8601131547 -5.71D-09  2.41D-06  6.18D-07    17.6
- d= 0,ls=0.0,diis     4   -152.8601132056 -5.08D-08  8.91D-07  9.08D-10    17.9
- d= 0,ls=0.0,diis     5   -152.8601132058 -1.56D-10  1.07D-07  1.62D-10    18.3
+ d= 0,ls=0.0,diis     1   -152.8601125789 -1.89D+02  3.91D-05  5.19D-06    17.4
+ d= 0,ls=0.0,diis     2   -152.8601131490 -5.70D-07  7.28D-06  6.23D-07    17.8
+ d= 0,ls=0.0,diis     3   -152.8601131547 -5.71D-09  2.41D-06  6.18D-07    18.1
+ d= 0,ls=0.0,diis     4   -152.8601132056 -5.08D-08  8.91D-07  9.08D-10    18.4
+ d= 0,ls=0.0,diis     5   -152.8601132057 -1.56D-10  1.07D-07  1.62D-10    18.7
 
 
-         Total DFT energy =     -152.860113205755
-      One electron energy =     -282.560224866798
-           Coulomb energy =      111.727146929582
-    Exchange-Corr. energy =      -18.599543586832
- Nuclear repulsion energy =       36.572508318293
+         Total DFT energy =     -152.860113205734
+      One electron energy =     -282.560224864537
+           Coulomb energy =      111.727146928434
+    Exchange-Corr. energy =      -18.599543586794
+ Nuclear repulsion energy =       36.572508317164
 
  Numeric. integr. density =       19.999999999935
 
      Total iterative time =      1.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -17457,79 +13580,67 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.686226587547          -0.215629179064           0.000000000000
-          -0.215629179064           8.277480187766           0.000000000000
-           0.000000000000           0.000000000000         283.570653422306
+         283.686226617501          -0.215629191736           0.000000000000
+          -0.215629191736           8.277480187254           0.000000000000
+           0.000000000000           0.000000000000         283.570653450804
  Line search: 
      step= 1.00 grad=-8.4D-07 hess= 4.0D-07 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   2
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06641507     1.52241254     0.00000000
-    2 H                    1.0000     0.81107619     1.90125818     0.00000000
+    2 H                    1.0000     0.81107619     1.90125819     0.00000000
     3 H                    1.0000     0.06428148     0.56704311     0.00000000
     4 O                    8.0000     0.06067810    -1.39771429     0.00000000
     5 H                    1.0000    -0.41445821    -1.72619183    -0.76355196
     6 H                    1.0000    -0.41445821    -1.72619183     0.76355196
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5725083183
+
+ Effective nuclear repulsion energy (a.u.)      36.5725083172
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0010308047     0.0255181255     0.0000000000
- 
+     0.0010308040     0.0255181260     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -17565,7 +13676,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -17614,17 +13724,12 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -17651,12 +13756,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17681,12 +13780,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17711,12 +13804,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17741,12 +13828,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17765,30 +13846,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17813,12 +13870,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17837,14 +13888,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17856,12 +13899,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -17881,12 +13918,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17900,16 +13931,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -17921,18 +13942,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -17969,22 +13978,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18003,12 +14002,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18027,11 +14020,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -18044,14 +14032,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -18059,24 +14039,11 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18104,20 +14071,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -18149,12 +14102,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18167,18 +14114,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18203,12 +14138,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18220,10 +14149,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -18245,12 +14170,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18270,16 +14189,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -18291,11 +14200,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -18327,12 +14231,9 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -18353,12 +14254,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -18372,14 +14267,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113205755
+         Total DFT energy =   -152.860113205734
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -18424,74 +14319,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18522,17 +14349,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18544,11 +14360,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -18580,12 +14391,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18604,12 +14409,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18622,30 +14421,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18694,18 +14475,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18730,12 +14499,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18748,20 +14511,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18774,12 +14523,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18792,12 +14535,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18859,16 +14596,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -18880,28 +14607,16 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -18940,12 +14655,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -18976,12 +14685,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19018,22 +14721,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19046,12 +14733,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19098,7 +14779,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19111,17 +14791,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -19135,8 +14804,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19221,7 +14888,7 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -19240,14 +14907,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -19260,7 +14927,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -19275,7 +14942,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -19284,12 +14951,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -19307,19 +14974,19 @@ task dft optimize
    4 O       0.114665  -2.641297   0.000000    0.000047   0.000012   0.000000
    5 H      -0.783212  -3.262030  -1.442904   -0.000028  -0.000010   0.000022
    6 H      -0.783212  -3.262030   1.442904   -0.000028  -0.000010  -0.000022
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -152.86011321 -4.4D-07  0.00004  0.00002  0.00239  0.00439     19.8
+@    2    -152.86011321 -4.4D-07  0.00004  0.00002  0.00239  0.00439     20.3
                                                                     
 
 
@@ -19328,7 +14995,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95578    0.00002
@@ -19343,54 +15010,16 @@ task dft optimize
    10 Bend                     5     4     6               105.78507   -0.00002
    11 Torsion                  1     3     4     5          58.13983   -0.00001
    12 Torsion                  1     3     4     6         -58.13983    0.00001
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19415,10 +15044,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19432,33 +15057,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19507,12 +15111,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19548,9 +15146,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19564,45 +15159,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19633,12 +15195,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19651,17 +15207,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19674,31 +15219,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19714,48 +15234,19 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19787,25 +15278,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19818,11 +15295,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -19836,9 +15308,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19850,6 +15319,7 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19890,7 +15360,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -19916,7 +15386,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -19948,12 +15417,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -19972,18 +15435,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -20032,12 +15483,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -20077,13 +15522,13 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -20122,12 +15567,10 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -20141,10 +15584,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -20207,12 +15646,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -20231,14 +15670,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -20251,7 +15690,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -20266,7 +15705,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -20282,60 +15721,60 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     20.0
-   Time prior to 1st pass:     20.0
+
+   Time after variat. SCF:     20.5
+   Time prior to 1st pass:     20.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601132172 -1.89D+02  3.76D-06  2.65D-07    20.3
- d= 0,ls=0.0,diis     2   -152.8601132441 -2.69D-08  1.08D-06  7.60D-09    20.7
- d= 0,ls=0.0,diis     3   -152.8601132443 -2.30D-10  3.12D-07  7.94D-09    21.0
+ d= 0,ls=0.0,diis     1   -152.8601132173 -1.89D+02  3.76D-06  2.65D-07    20.9
+ d= 0,ls=0.0,diis     2   -152.8601132441 -2.69D-08  1.08D-06  7.60D-09    21.3
+ d= 0,ls=0.0,diis     3   -152.8601132443 -2.30D-10  3.12D-07  7.94D-09    21.6
 
 
-         Total DFT energy =     -152.860113244316
-      One electron energy =     -282.562677699139
-           Coulomb energy =      111.728396932045
-    Exchange-Corr. energy =      -18.599586264742
- Nuclear repulsion energy =       36.573753787520
+         Total DFT energy =     -152.860113244337
+      One electron energy =     -282.562677698921
+           Coulomb energy =      111.728396931761
+    Exchange-Corr. energy =      -18.599586264714
+ Nuclear repulsion energy =       36.573753787538
 
  Numeric. integr. density =       19.999999999949
 
-     Total iterative time =      1.0s
+     Total iterative time =      1.1s
+
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -20343,26 +15782,26 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.661394409235          -0.230023578561           0.000000000000
-          -0.230023578561           8.276923381222           0.000000000000
-           0.000000000000           0.000000000000         283.542890244542
+         283.661394413389          -0.230023585603           0.000000000000
+          -0.230023585603           8.276923380623           0.000000000000
+           0.000000000000           0.000000000000         283.542890247983
  Line search: 
      step= 1.00 grad=-5.9D-08 hess= 2.0D-08 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   3
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06634921     1.52236687     0.00000000
@@ -20371,13 +15810,13 @@ task dft optimize
     4 O                    8.0000     0.06055573    -1.39761564     0.00000000
     5 H                    1.0000    -0.41435505    -1.72616104    -0.76365995
     6 H                    1.0000    -0.41435505    -1.72616104     0.76365995
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)      36.5737537875
 
@@ -20385,33 +15824,25 @@ task dft optimize
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0002833684     0.0262189363     0.0000000000
- 
+     0.0002833677     0.0262189370     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -20436,10 +15867,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -20675,14 +16102,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -20719,12 +16138,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -20785,100 +16198,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -20903,12 +16222,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -20963,18 +16276,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21059,12 +16360,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21095,12 +16390,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21119,28 +16408,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21159,42 +16426,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21211,15 +16442,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21232,17 +16454,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
 
@@ -21258,14 +16469,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113244316
+         Total DFT energy =   -152.860113244337
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -21278,17 +16489,8 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21300,25 +16502,13 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21379,7 +16569,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21397,8 +16586,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21418,14 +16605,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21450,12 +16629,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21515,10 +16688,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21577,18 +16746,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -21658,14 +16815,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21695,10 +16844,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21790,17 +16935,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21855,12 +16989,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21890,7 +17018,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21899,10 +17026,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21927,14 +17050,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -21946,12 +17061,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -21962,7 +17071,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -21975,17 +17083,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -21994,120 +17091,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -22126,14 +17109,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -22146,7 +17129,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -22161,7 +17144,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -22170,12 +17153,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -22193,19 +17176,19 @@ task dft optimize
    4 O       0.114434  -2.641111   0.000000    0.000014  -0.000010   0.000000
    5 H      -0.783018  -3.261971  -1.443108   -0.000011   0.000002  -0.000005
    6 H      -0.783018  -3.261971   1.443108   -0.000011   0.000002   0.000005
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -152.86011324 -3.9D-08  0.00002  0.00001  0.00016  0.00039     22.6
+@    3    -152.86011324 -3.9D-08  0.00002  0.00001  0.00016  0.00039     23.2
                                               ok                    
 
 
@@ -22214,7 +17197,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00001
@@ -22230,31 +17213,15 @@ task dft optimize
    11 Torsion                  1     3     4     5          58.15493   -0.00000
    12 Torsion                  1     3     4     6         -58.15493    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22267,13 +17234,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22299,12 +17259,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22317,18 +17271,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22342,21 +17289,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22369,23 +17301,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22412,31 +17333,9 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22468,17 +17367,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22491,24 +17379,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22522,20 +17397,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22546,11 +17407,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -22578,10 +17434,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -22592,7 +17444,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22612,12 +17463,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22636,12 +17481,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22663,7 +17502,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -22693,7 +17532,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -22705,7 +17544,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -22723,10 +17562,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22757,11 +17595,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22771,7 +17604,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -22789,7 +17622,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -22810,12 +17643,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22832,6 +17659,7 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22875,33 +17703,15 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -22917,25 +17727,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -22948,17 +17739,11 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -22984,12 +17769,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -23002,11 +17781,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -23022,18 +17796,12 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -23042,13 +17810,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -23068,12 +17829,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -23093,12 +17848,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -23117,14 +17872,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -23137,7 +17892,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -23152,7 +17907,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -23168,61 +17923,61 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     22.7
-   Time prior to 1st pass:     22.7
+
+   Time after variat. SCF:     23.4
+   Time prior to 1st pass:     23.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601132101 -1.89D+02  5.48D-06  5.22D-07    23.1
- d= 0,ls=0.0,diis     2   -152.8601132677 -5.76D-08  1.19D-06  1.04D-08    23.5
- d= 0,ls=0.0,diis     3   -152.8601132688 -1.06D-09  2.96D-07  4.15D-09    23.8
- d= 0,ls=0.0,diis     4   -152.8601132691 -3.06D-10  1.94D-07  6.67D-10    24.1
+ d= 0,ls=0.0,diis     1   -152.8601132101 -1.89D+02  5.48D-06  5.22D-07    23.7
+ d= 0,ls=0.0,diis     2   -152.8601132678 -5.76D-08  1.19D-06  1.04D-08    24.1
+ d= 0,ls=0.0,diis     3   -152.8601132688 -1.06D-09  2.96D-07  4.15D-09    24.4
+ d= 0,ls=0.0,diis     4   -152.8601132691 -3.06D-10  1.94D-07  6.67D-10    24.7
 
 
-         Total DFT energy =     -152.860113269079
-      One electron energy =     -282.564304215686
-           Coulomb energy =      111.729236076004
-    Exchange-Corr. energy =      -18.599601319132
- Nuclear repulsion energy =       36.574556189735
+         Total DFT energy =     -152.860113269123
+      One electron energy =     -282.564304218870
+           Coulomb energy =      111.729236077455
+    Exchange-Corr. energy =      -18.599601319103
+ Nuclear repulsion energy =       36.574556191394
 
  Numeric. integr. density =       19.999999999938
 
-     Total iterative time =      1.4s
+     Total iterative time =      1.3s
+
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -23230,26 +17985,26 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.642365077715          -0.241715194759           0.000000000000
-          -0.241715194759           8.276273170867           0.000000000000
-           0.000000000000           0.000000000000         283.522086713220
+         283.642365028892          -0.241715197504           0.000000000000
+          -0.241715197504           8.276273170477           0.000000000000
+           0.000000000000           0.000000000000         283.522086663618
  Line search: 
      step= 1.00 grad=-3.0D-08 hess= 5.6D-09 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   4
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06630455     1.52242183     0.00000000
@@ -23258,39 +18013,471 @@ task dft optimize
     4 O                    8.0000     0.06044145    -1.39745118     0.00000000
     5 H                    1.0000    -0.41422550    -1.72617340    -0.76371107
     6 H                    1.0000    -0.41422550    -1.72617340     0.76371107
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5745561897
+
+ Effective nuclear repulsion energy (a.u.)      36.5745561914
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0006376504     0.0291215382     0.0000000000
- 
+    -0.0006376511     0.0291215389     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -23388,672 +18575,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24145,14 +18672,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113269079
+         Total DFT energy =   -152.860113269123
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24164,18 +18691,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -24185,12 +18700,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24203,24 +18712,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24233,12 +18724,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24249,12 +18734,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24269,16 +18748,8 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -24291,7 +18762,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -24300,9 +18770,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24321,14 +18788,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24354,16 +18813,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -24371,9 +18820,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24383,7 +18829,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24403,9 +18849,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -24413,12 +18856,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24434,7 +18871,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24449,10 +18886,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24477,12 +18910,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24504,7 +18931,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24525,16 +18952,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24550,8 +18967,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -24560,16 +18975,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -24582,10 +18987,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -24598,22 +18999,9 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24639,11 +19027,7 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24652,13 +19036,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24683,12 +19060,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24698,7 +19069,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24731,24 +19102,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24761,12 +19120,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24779,28 +19132,16 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24824,7 +19165,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -24851,12 +19192,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24875,23 +19210,11 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -24941,18 +19264,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -24965,23 +19276,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -24994,7 +19293,7 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -25013,14 +19312,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -25033,7 +19332,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -25048,7 +19347,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -25057,12 +19356,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -25080,7 +19379,7 @@ task dft optimize
    4 O       0.114218  -2.640800   0.000000   -0.000022  -0.000035   0.000000
    5 H      -0.782773  -3.261995  -1.443205    0.000008   0.000016  -0.000004
    6 H      -0.782773  -3.261995   1.443205    0.000008   0.000016   0.000004
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -25088,11 +19387,11 @@ task dft optimize
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -152.86011327 -2.5D-08  0.00002  0.00001  0.00022  0.00063     25.7
+@    4    -152.86011327 -2.5D-08  0.00002  0.00001  0.00022  0.00063     26.3
                                               ok                    
 
 
@@ -25101,7 +19400,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00000
@@ -25117,136 +19416,16 @@ task dft optimize
    11 Torsion                  1     3     4     5          58.16787    0.00000
    12 Torsion                  1     3     4     6         -58.16787   -0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -25278,18 +19457,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -25422,12 +19589,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -25578,12 +19739,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -25818,12 +19973,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -25860,12 +20009,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -25878,12 +20021,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -25896,72 +20033,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -25981,12 +20052,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -26005,14 +20076,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -26025,7 +20096,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -26040,7 +20111,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -26056,62 +20127,62 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     25.9
-   Time prior to 1st pass:     25.9
+
+   Time after variat. SCF:     26.5
+   Time prior to 1st pass:     26.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601127844 -1.89D+02  1.66D-05  4.62D-06    26.3
- d= 0,ls=0.0,diis     2   -152.8601132960 -5.12D-07  4.68D-06  1.73D-07    26.6
- d= 0,ls=0.0,diis     3   -152.8601132996 -3.54D-09  1.48D-06  1.90D-07    26.9
- d= 0,ls=0.0,diis     4   -152.8601133151 -1.55D-08  5.30D-07  2.25D-09    27.3
- d= 0,ls=0.0,diis     5   -152.8601133153 -2.52D-10  1.95D-07  7.75D-11    27.6
+ d= 0,ls=0.0,diis     1   -152.8601127844 -1.89D+02  1.66D-05  4.62D-06    26.8
+ d= 0,ls=0.0,diis     2   -152.8601132960 -5.12D-07  4.68D-06  1.73D-07    27.2
+ d= 0,ls=0.0,diis     3   -152.8601132995 -3.54D-09  1.48D-06  1.90D-07    27.5
+ d= 0,ls=0.0,diis     4   -152.8601133150 -1.55D-08  5.30D-07  2.25D-09    27.9
+ d= 0,ls=0.0,diis     5   -152.8601133153 -2.51D-10  1.95D-07  7.75D-11    28.2
 
 
-         Total DFT energy =     -152.860113315333
-      One electron energy =     -282.565568558485
-           Coulomb energy =      111.729925979200
-    Exchange-Corr. energy =      -18.599627810181
- Nuclear repulsion energy =       36.575157074133
+         Total DFT energy =     -152.860113315298
+      One electron energy =     -282.565568562843
+           Coulomb energy =      111.729925981324
+    Exchange-Corr. energy =      -18.599627810173
+ Nuclear repulsion energy =       36.575157076394
 
  Numeric. integr. density =       19.999999999917
 
      Total iterative time =      1.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -26119,27 +20190,27 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.632911482166          -0.266736802855           0.000000000000
-          -0.266736802855           8.275058684307           0.000000000000
-           0.000000000000           0.000000000000         283.509683160515
+         283.632911417803          -0.266736801385           0.000000000000
+          -0.266736801385           8.275058683991           0.000000000000
+           0.000000000000           0.000000000000         283.509683095783
  Line search: 
      step= 1.00 grad=-6.1D-08 hess= 1.5D-08 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   5
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06621061     1.52276749     0.00000000
@@ -26148,51 +20219,39 @@ task dft optimize
     4 O                    8.0000     0.06018850    -1.39703511     0.00000000
     5 H                    1.0000    -0.41390022    -1.72637899    -0.76378999
     6 H                    1.0000    -0.41390022    -1.72637899     0.76378999
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5751570741
+
+ Effective nuclear repulsion energy (a.u.)      36.5751570764
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0027410327     0.0391977678     0.0000000000
- 
+    -0.0027410331     0.0391977681     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -26212,18 +20271,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26241,18 +20288,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -26269,12 +20304,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -26284,12 +20313,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26311,13 +20334,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26330,20 +20349,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26356,12 +20361,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26371,27 +20370,15 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26416,12 +20403,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26440,18 +20421,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -26465,17 +20439,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26500,31 +20463,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26554,11 +20498,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -26566,18 +20505,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26608,18 +20535,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26635,11 +20550,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26647,10 +20560,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -26688,12 +20597,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26705,16 +20608,11 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26787,15 +20685,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26808,16 +20697,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26872,28 +20751,22 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -26914,11 +20787,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -26934,8 +20802,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -26948,11 +20815,12 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -26966,24 +20834,13 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27008,20 +20865,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -27035,14 +20878,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113315333
+         Total DFT energy =   -152.860113315298
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -27051,15 +20894,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27071,14 +20905,11 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -27117,30 +20948,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27159,31 +20966,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27196,26 +20984,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27233,15 +21001,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -27255,13 +21014,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27277,7 +21029,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -27310,11 +21062,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27327,12 +21074,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27351,12 +21092,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27387,10 +21122,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27427,32 +21158,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27483,14 +21194,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27515,12 +21218,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27533,35 +21230,15 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -27607,12 +21284,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27625,12 +21296,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27673,14 +21338,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27693,12 +21350,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27738,8 +21389,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -27759,27 +21408,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -27855,12 +21488,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -27873,18 +21500,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -27903,14 +21518,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -27923,7 +21538,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -27938,7 +21553,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -27947,12 +21562,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -27970,19 +21585,19 @@ task dft optimize
    4 O       0.113740  -2.640014   0.000000   -0.000052  -0.000055   0.000000
    5 H      -0.782158  -3.262383  -1.443354    0.000024   0.000027  -0.000017
    6 H      -0.782158  -3.262383   1.443354    0.000024   0.000027   0.000017
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -152.86011332 -4.6D-08  0.00002  0.00001  0.00066  0.00183     29.2
+@    5    -152.86011332 -4.6D-08  0.00002  0.00001  0.00066  0.00183     29.8
                                                                     
 
 
@@ -27991,7 +21606,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95574   -0.00001
@@ -28006,21 +21621,117 @@ task dft optimize
    10 Bend                     5     4     6               105.83735    0.00002
    11 Torsion                  1     3     4     5          58.19541    0.00001
    12 Torsion                  1     3     4     6         -58.19541   -0.00001
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -28062,11 +21773,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -28080,7 +21786,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -28160,6 +21865,66 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -28292,244 +22057,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -28565,8 +22092,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -28586,88 +22111,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -28734,68 +22177,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -28875,12 +22262,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -28899,14 +22286,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -28919,7 +22306,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -28934,7 +22321,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -28950,62 +22337,62 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     29.4
-   Time prior to 1st pass:     29.4
+
+   Time after variat. SCF:     30.0
+   Time prior to 1st pass:     30.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601119308 -1.89D+02  2.73D-05  1.25D-05    29.7
- d= 0,ls=0.0,diis     2   -152.8601133218 -1.39D-06  7.80D-06  4.95D-07    30.1
- d= 0,ls=0.0,diis     3   -152.8601133303 -8.50D-09  2.51D-06  5.57D-07    30.4
- d= 0,ls=0.0,diis     4   -152.8601133758 -4.54D-08  8.59D-07  5.91D-09    30.8
- d= 0,ls=0.0,diis     5   -152.8601133764 -6.68D-10  3.14D-07  2.12D-10    31.1
+ d= 0,ls=0.0,diis     1   -152.8601119307 -1.89D+02  2.73D-05  1.25D-05    30.4
+ d= 0,ls=0.0,diis     2   -152.8601133218 -1.39D-06  7.80D-06  4.95D-07    30.7
+ d= 0,ls=0.0,diis     3   -152.8601133303 -8.50D-09  2.51D-06  5.57D-07    31.1
+ d= 0,ls=0.0,diis     4   -152.8601133757 -4.54D-08  8.59D-07  5.91D-09    31.4
+ d= 0,ls=0.0,diis     5   -152.8601133764 -6.67D-10  3.14D-07  2.12D-10    31.8
 
 
-         Total DFT energy =     -152.860113376425
-      One electron energy =     -282.565012771844
-           Coulomb energy =      111.729681898909
-    Exchange-Corr. energy =      -18.599639249900
- Nuclear repulsion energy =       36.574856746410
+         Total DFT energy =     -152.860113376392
+      One electron energy =     -282.565012773268
+           Coulomb energy =      111.729681899595
+    Exchange-Corr. energy =      -18.599639249918
+ Nuclear repulsion energy =       36.574856747199
 
  Numeric. integr. density =       19.999999999736
 
-     Total iterative time =      1.7s
+     Total iterative time =      1.8s
+
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -29013,31 +22400,31 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.649197757263          -0.300891336970           0.000000000000
-          -0.300891336970           8.273108388373           0.000000000000
-           0.000000000000           0.000000000000         283.523509482187
+         283.649197744585          -0.300891351460           0.000000000000
+          -0.300891351460           8.273108387325           0.000000000000
+           0.000000000000           0.000000000000         283.523509468005
  Line search: 
      step= 1.00 grad=-8.1D-08 hess= 2.0D-08 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   6
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06608451     1.52346669     0.00000000
@@ -29046,51 +22433,39 @@ task dft optimize
     4 O                    8.0000     0.05983872    -1.39639140     0.00000000
     5 H                    1.0000    -0.41341906    -1.72683949    -0.76381316
     6 H                    1.0000    -0.41341906    -1.72683949     0.76381316
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5748567464
+
+ Effective nuclear repulsion energy (a.u.)      36.5748567472
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0056999838     0.0569618340     0.0000000000
- 
+    -0.0056999848     0.0569618390     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -29206,9 +22581,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29220,15 +22592,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -29248,12 +22611,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29284,18 +22641,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29338,12 +22683,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29368,12 +22707,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29438,75 +22771,8 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29525,11 +22791,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29542,12 +22803,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29572,12 +22827,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29656,12 +22905,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29674,12 +22917,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29689,14 +22926,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -29722,12 +22951,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29740,12 +22963,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29758,12 +22975,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29776,12 +22987,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29799,28 +23004,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -29830,14 +23013,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29874,12 +23049,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -29891,16 +23060,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -29933,14 +23092,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113376425
+         Total DFT energy =   -152.860113376392
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -29965,12 +23124,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -29980,9 +23133,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -29990,12 +23140,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30032,12 +23176,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30068,12 +23206,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30091,7 +23223,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -30140,14 +23271,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -30183,16 +23306,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30227,7 +23340,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -30247,12 +23359,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30264,25 +23370,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -30308,20 +23395,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30376,19 +23449,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30414,16 +23474,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -30447,12 +23497,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30471,18 +23515,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30495,54 +23527,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30686,53 +23676,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -30747,12 +23690,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -30777,12 +23714,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -30801,14 +23732,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -30821,7 +23752,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -30836,7 +23767,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -30845,12 +23776,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -30868,19 +23799,19 @@ task dft optimize
    4 O       0.113079  -2.638797   0.000000   -0.000065  -0.000064   0.000000
    5 H      -0.781249  -3.263253  -1.443398    0.000033   0.000033  -0.000014
    6 H      -0.781249  -3.263253   1.443398    0.000033   0.000033   0.000014
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.65   |
+                 |  CPU   |       0.01   |       0.66   |
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    6    -152.86011338 -6.1D-08  0.00003  0.00001  0.00109  0.00293     32.7
+@    6    -152.86011338 -6.1D-08  0.00003  0.00001  0.00109  0.00293     33.4
                                                                     
 
 
@@ -30889,7 +23820,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95574   -0.00001
@@ -30904,33 +23835,21 @@ task dft optimize
    10 Bend                     5     4     6               105.84387    0.00003
    11 Torsion                  1     3     4     5          58.23035    0.00001
    12 Torsion                  1     3     4     6         -58.23035   -0.00001
-   13 Torsion                  2     1     3     4         180.00000   -0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -30950,53 +23869,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -31038,7 +23910,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -31226,174 +24097,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -31773,12 +24476,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -31797,14 +24500,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -31817,7 +24520,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -31832,7 +24535,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -31848,62 +24551,62 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     32.9
-   Time prior to 1st pass:     32.9
+
+   Time after variat. SCF:     33.6
+   Time prior to 1st pass:     33.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601117514 -1.89D+02  2.91D-05  1.44D-05    33.3
- d= 0,ls=0.0,diis     2   -152.8601133561 -1.60D-06  8.90D-06  6.51D-07    33.6
- d= 0,ls=0.0,diis     3   -152.8601133625 -6.42D-09  2.92D-06  7.63D-07    33.9
- d= 0,ls=0.0,diis     4   -152.8601134249 -6.24D-08  9.01D-07  5.98D-09    34.2
- d= 0,ls=0.0,diis     5   -152.8601134256 -7.12D-10  3.31D-07  2.54D-10    34.6
+ d= 0,ls=0.0,diis     1   -152.8601117515 -1.89D+02  2.91D-05  1.44D-05    34.0
+ d= 0,ls=0.0,diis     2   -152.8601133562 -1.60D-06  8.90D-06  6.51D-07    34.3
+ d= 0,ls=0.0,diis     3   -152.8601133626 -6.42D-09  2.92D-06  7.63D-07    34.6
+ d= 0,ls=0.0,diis     4   -152.8601134250 -6.24D-08  9.01D-07  5.98D-09    35.0
+ d= 0,ls=0.0,diis     5   -152.8601134257 -7.12D-10  3.31D-07  2.54D-10    35.3
 
 
-         Total DFT energy =     -152.860113425599
-      One electron energy =     -282.561917576308
-           Coulomb energy =      111.728146348259
-    Exchange-Corr. energy =      -18.599620053224
- Nuclear repulsion energy =       36.573277855674
+         Total DFT energy =     -152.860113425691
+      One electron energy =     -282.561917579874
+           Coulomb energy =      111.728146349979
+    Exchange-Corr. energy =      -18.599620053234
+ Nuclear repulsion energy =       36.573277857437
 
  Numeric. integr. density =       19.999999999641
 
      Total iterative time =      1.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -31911,31 +24614,31 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.695916505535          -0.333950824025           0.000000000000
-          -0.333950824025           8.271104177242           0.000000000000
-           0.000000000000           0.000000000000         283.569118471728
+         283.695916454061          -0.333950815378           0.000000000000
+          -0.333950815378           8.271104177587           0.000000000000
+           0.000000000000           0.000000000000         283.569118420162
  Line search: 
-     step= 1.00 grad=-7.5D-08 hess= 2.6D-08 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-7.5D-08 hess= 2.5D-08 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   7
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06596392     1.52432888     0.00000000
@@ -31944,51 +24647,39 @@ task dft optimize
     4 O                    8.0000     0.05950277    -1.39573871     0.00000000
     5 H                    1.0000    -0.41295423    -1.72746465    -0.76377249
     6 H                    1.0000    -0.41295423    -1.72746465     0.76377249
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5732778557
+
+ Effective nuclear repulsion energy (a.u.)      36.5732778574
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0085486178     0.0770008254     0.0000000000
- 
+    -0.0085486178     0.0770008199     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -31999,13 +24690,13 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32044,15 +24735,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32069,6 +24751,7 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32078,15 +24761,10 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32110,9 +24788,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32144,17 +24819,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32168,14 +24832,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -32202,8 +24858,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32217,23 +24872,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32248,8 +24886,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32267,15 +24903,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32288,13 +24915,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32320,12 +24940,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32348,17 +24962,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32391,18 +24994,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32415,11 +25006,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32432,12 +25018,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32466,6 +25046,7 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32491,23 +25072,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32519,27 +25089,17 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32547,15 +25107,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32564,9 +25115,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -32577,12 +25125,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32596,18 +25138,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -32636,7 +25166,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32659,7 +25188,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32684,12 +25213,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32698,11 +25221,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32712,9 +25230,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32725,13 +25240,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32740,12 +25249,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32764,44 +25267,23 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -32810,13 +25292,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -32831,14 +25306,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113425599
+         Total DFT energy =   -152.860113425691
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -32847,17 +25322,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32875,7 +25339,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32901,17 +25364,10 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -32919,12 +25375,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -32985,36 +25435,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33039,12 +25459,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33081,28 +25495,11 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -33159,12 +25556,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33387,12 +25778,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33405,12 +25790,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33459,18 +25838,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33507,12 +25874,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33531,18 +25892,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33555,12 +25904,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33585,102 +25928,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -33699,14 +25946,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -33719,7 +25966,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -33734,7 +25981,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -33743,12 +25990,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -33766,19 +26013,19 @@ task dft optimize
    4 O       0.112444  -2.637564   0.000000   -0.000028  -0.000039   0.000000
    5 H      -0.780370  -3.264435  -1.443321    0.000017   0.000021  -0.000012
    6 H      -0.780370  -3.264435   1.443321    0.000017   0.000021   0.000012
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    7    -152.86011343 -4.9D-08  0.00002  0.00001  0.00118  0.00301     36.1
+@    7    -152.86011343 -4.9D-08  0.00002  0.00001  0.00118  0.00301     36.9
                                               ok                    
 
 
@@ -33787,7 +26034,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00000
@@ -33802,34 +26049,16 @@ task dft optimize
    10 Bend                     5     4     6               105.83359    0.00002
    11 Torsion                  1     3     4     5          58.26096    0.00000
    12 Torsion                  1     3     4     6         -58.26096   -0.00000
-   13 Torsion                  2     1     3     4         180.00000   -0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -33855,12 +26084,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -33879,14 +26102,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34000,10 +26215,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -34167,12 +26378,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34185,12 +26390,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34227,12 +26426,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34245,60 +26438,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34323,31 +26462,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -34384,10 +26504,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -34418,13 +26534,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34437,12 +26546,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34476,42 +26579,18 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -34521,47 +26600,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34574,12 +26618,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34592,12 +26630,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34610,12 +26642,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -34627,13 +26653,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -34666,12 +26685,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -34690,14 +26709,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -34710,7 +26729,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -34725,7 +26744,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -34741,60 +26760,60 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     36.3
-   Time prior to 1st pass:     36.3
+
+   Time after variat. SCF:     37.1
+   Time prior to 1st pass:     37.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601132940 -1.89D+02  8.13D-06  1.26D-06    36.7
- d= 0,ls=0.0,diis     2   -152.8601134322 -1.38D-07  2.87D-06  6.85D-08    37.0
- d= 0,ls=0.0,diis     3   -152.8601134324 -2.01D-10  9.65D-07  8.26D-08    37.4
+ d= 0,ls=0.0,diis     1   -152.8601132939 -1.89D+02  8.13D-06  1.26D-06    37.5
+ d= 0,ls=0.0,diis     2   -152.8601134322 -1.38D-07  2.87D-06  6.85D-08    37.8
+ d= 0,ls=0.0,diis     3   -152.8601134324 -2.01D-10  9.65D-07  8.26D-08    38.2
 
 
-         Total DFT energy =     -152.860113432387
-      One electron energy =     -282.559850022707
-           Coulomb energy =      111.727171584553
-    Exchange-Corr. energy =      -18.599619310512
- Nuclear repulsion energy =       36.572184316279
+         Total DFT energy =     -152.860113432390
+      One electron energy =     -282.559850027361
+           Coulomb energy =      111.727171586913
+    Exchange-Corr. energy =      -18.599619310500
+ Nuclear repulsion energy =       36.572184318558
 
  Numeric. integr. density =       19.999999999575
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -34802,26 +26821,26 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.726748584900          -0.344104514117           0.000000000000
-          -0.344104514117           8.270191353081           0.000000000000
-           0.000000000000           0.000000000000         283.600408974596
+         283.726748510946          -0.344104506048           0.000000000000
+          -0.344104506048           8.270191353313           0.000000000000
+           0.000000000000           0.000000000000         283.600408900703
  Line search: 
      step= 1.00 grad=-2.1D-08 hess= 1.4D-08 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   8
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06593424     1.52464576     0.00000000
@@ -34830,51 +26849,39 @@ task dft optimize
     4 O                    8.0000     0.05940189    -1.39556542     0.00000000
     5 H                    1.0000    -0.41285026    -1.72774645    -0.76371013
     6 H                    1.0000    -0.41285026    -1.72774645     0.76371013
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5721843163
+
+ Effective nuclear repulsion energy (a.u.)      36.5721843186
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0094905817     0.0834847848     0.0000000000
- 
+    -0.0094905817     0.0834847836     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -34882,20 +26889,8 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -34978,12 +26973,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35020,24 +27009,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35066,31 +27037,16 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -35104,17 +27060,14 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -35134,17 +27087,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35156,23 +27098,16 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -35188,16 +27123,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35228,28 +27153,16 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -35257,8 +27170,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -35284,9 +27195,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35295,9 +27203,6 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -35326,24 +27231,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35358,39 +27245,21 @@ task dft optimize
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -35398,10 +27267,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35411,7 +27276,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -35427,14 +27291,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -35453,19 +27314,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -35479,17 +27327,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35502,10 +27339,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35527,12 +27360,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -35541,19 +27369,16 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -35565,7 +27390,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -35583,43 +27408,25 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -35627,10 +27434,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -35638,10 +27441,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35653,9 +27452,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -35669,11 +27465,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35717,14 +27508,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113432387
+         Total DFT energy =   -152.860113432390
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -35733,20 +27524,8 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -35757,12 +27536,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35775,18 +27548,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35805,12 +27566,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35829,12 +27584,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35847,12 +27596,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35895,12 +27638,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35937,12 +27674,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35973,12 +27704,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -35997,14 +27722,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36106,10 +27823,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -36189,16 +27902,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36247,20 +27950,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36285,19 +27974,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36334,11 +28010,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36357,12 +28028,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36429,12 +28094,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36471,102 +28130,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -36585,14 +28148,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -36605,7 +28168,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -36620,7 +28183,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -36629,12 +28192,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -36652,19 +28215,19 @@ task dft optimize
    4 O       0.112253  -2.637236   0.000000   -0.000000  -0.000016   0.000000
    5 H      -0.780174  -3.264967  -1.443203    0.000003   0.000008  -0.000001
    6 H      -0.780174  -3.264967   1.443203    0.000003   0.000008   0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    8    -152.86011343 -6.8D-09  0.00001  0.00000  0.00036  0.00074     38.9
+@    8    -152.86011343 -6.7D-09  0.00001  0.00000  0.00036  0.00074     39.7
                                      ok       ok                    
 
 
@@ -36673,7 +28236,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -36688,136 +28251,16 @@ task dft optimize
    10 Bend                     5     4     6               105.82010    0.00000
    11 Torsion                  1     3     4     5          58.26734   -0.00000
    12 Torsion                  1     3     4     6         -58.26734    0.00000
-   13 Torsion                  2     1     3     4         180.00000   -0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -36849,12 +28292,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36921,12 +28358,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -36993,12 +28424,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37023,12 +28448,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37377,15 +28796,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37410,18 +28820,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37434,64 +28832,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37504,11 +28844,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37552,12 +28887,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -37576,14 +28911,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -37596,7 +28931,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -37611,7 +28946,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -37627,60 +28962,60 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     39.1
-   Time prior to 1st pass:     39.1
+
+   Time after variat. SCF:     39.9
+   Time prior to 1st pass:     39.9
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601133858 -1.89D+02  6.09D-06  4.94D-07    39.5
- d= 0,ls=0.0,diis     2   -152.8601134405 -5.47D-08  1.38D-06  1.81D-08    39.8
- d= 0,ls=0.0,diis     3   -152.8601134408 -2.63D-10  4.61D-07  2.14D-08    40.2
+ d= 0,ls=0.0,diis     1   -152.8601133858 -1.89D+02  6.09D-06  4.94D-07    40.3
+ d= 0,ls=0.0,diis     2   -152.8601134405 -5.47D-08  1.38D-06  1.81D-08    40.6
+ d= 0,ls=0.0,diis     3   -152.8601134408 -2.62D-10  4.61D-07  2.14D-08    41.0
 
 
-         Total DFT energy =     -152.860113440765
-      One electron energy =     -282.559166344600
-           Coulomb energy =      111.726806529674
-    Exchange-Corr. energy =      -18.599606270297
- Nuclear repulsion energy =       36.571852644458
+         Total DFT energy =     -152.860113440805
+      One electron energy =     -282.559166347357
+           Coulomb energy =      111.726806530763
+    Exchange-Corr. energy =      -18.599606270274
+ Nuclear repulsion energy =       36.571852646063
 
  Numeric. integr. density =       19.999999999614
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -37688,26 +29023,26 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.732349397091          -0.339734855608           0.000000000000
-          -0.339734855608           8.270208447274           0.000000000000
-           0.000000000000           0.000000000000         283.606751830224
+         283.732349358619          -0.339734852420           0.000000000000
+          -0.339734852420           8.270208447350           0.000000000000
+           0.000000000000           0.000000000000         283.606751791153
  Line search: 
-     step= 1.00 grad=-8.2D-09 hess=-1.9D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-8.2D-09 hess=-2.3D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   9
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06595889     1.52455024     0.00000000
@@ -37716,51 +29051,39 @@ task dft optimize
     4 O                    8.0000     0.05944994    -1.39568502     0.00000000
     5 H                    1.0000    -0.41296423    -1.72773592    -0.76367716
     6 H                    1.0000    -0.41296423    -1.72773592     0.76367716
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5718526445
+
+ Effective nuclear repulsion energy (a.u.)      36.5718526461
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0091809869     0.0806391691     0.0000000000
- 
+    -0.0091809864     0.0806391665     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -37826,44 +29149,20 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37882,11 +29181,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37894,15 +29188,6 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -37913,41 +29198,25 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -37959,12 +29228,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -37975,13 +29238,13 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -38020,19 +29283,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -38043,7 +29298,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -38052,20 +29307,7 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -38074,7 +29316,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -38082,9 +29324,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -38108,12 +29347,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -38122,13 +29355,10 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -38142,14 +29372,11 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -38164,32 +29391,24 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38208,13 +29427,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38232,11 +29444,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -38249,16 +29456,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -38266,12 +29463,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38320,18 +29511,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38350,7 +29529,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38363,12 +29541,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38381,17 +29553,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38404,10 +29565,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38420,17 +29577,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38442,9 +29588,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -38464,17 +29607,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38487,13 +29619,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38503,12 +29628,9 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38528,38 +29650,23 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38603,14 +29710,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113440765
+         Total DFT energy =   -152.860113440805
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -38631,12 +29738,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38661,41 +29762,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38708,24 +29774,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38743,19 +29791,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -38763,24 +29798,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38793,12 +29810,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38817,23 +29828,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38846,35 +29840,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -38970,8 +29935,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -39195,17 +30158,10 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -39230,17 +30186,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -39291,12 +30236,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39339,23 +30278,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39368,25 +30290,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39417,42 +30326,12 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -39471,14 +30350,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -39491,7 +30370,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -39506,7 +30385,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -39515,12 +30394,12 @@ task dft optimize
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -39538,19 +30417,19 @@ task dft optimize
    4 O       0.112344  -2.637462   0.000000    0.000018  -0.000006   0.000000
    5 H      -0.780389  -3.264947  -1.443141   -0.000007   0.000003   0.000002
    6 H      -0.780389  -3.264947   1.443141   -0.000007   0.000003  -0.000002
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    9    -152.86011344 -8.4D-09  0.00000  0.00000  0.00024  0.00070     41.7
+@    9    -152.86011344 -8.4D-09  0.00000  0.00000  0.00024  0.00070     42.6
                                      ok       ok                    
 
 
@@ -39559,7 +30438,7 @@ task dft optimize
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -39575,33 +30454,15 @@ task dft optimize
    11 Torsion                  1     3     4     5          58.26040   -0.00000
    12 Torsion                  1     3     4     6         -58.26040    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -39621,12 +30482,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39645,11 +30500,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39662,15 +30512,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39688,10 +30529,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -39711,18 +30548,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39735,12 +30560,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39753,23 +30572,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39781,31 +30589,12 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -39813,11 +30602,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39836,24 +30620,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -39878,23 +30644,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -39907,19 +30661,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -39933,18 +30674,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40041,21 +30770,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40109,9 +30823,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -40173,10 +30884,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40186,14 +30893,12 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -40257,12 +30962,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40272,7 +30971,7 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -40291,6 +30990,7 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -40310,22 +31010,12 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40337,31 +31027,12 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -40381,12 +31052,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40398,26 +31063,12 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -40438,12 +31089,12 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -40462,14 +31113,14 @@ task dft optimize
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -40482,7 +31133,7 @@ task dft optimize
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -40497,7 +31148,7 @@ task dft optimize
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -40513,60 +31164,60 @@ task dft optimize
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     41.9
-   Time prior to 1st pass:     41.9
+
+   Time after variat. SCF:     42.8
+   Time prior to 1st pass:     42.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601133612 -1.89D+02  6.21D-06  7.55D-07    42.3
- d= 0,ls=0.0,diis     2   -152.8601134422 -8.10D-08  2.20D-06  3.98D-08    42.6
- d= 0,ls=0.0,diis     3   -152.8601134422 -8.96D-11  7.44D-07  4.82D-08    42.9
+ d= 0,ls=0.0,diis     1   -152.8601133612 -1.89D+02  6.21D-06  7.55D-07    43.1
+ d= 0,ls=0.0,diis     2   -152.8601134422 -8.10D-08  2.20D-06  3.98D-08    43.5
+ d= 0,ls=0.0,diis     3   -152.8601134423 -8.96D-11  7.44D-07  4.82D-08    43.8
 
 
-         Total DFT energy =     -152.860113442250
-      One electron energy =     -282.558775850623
-           Coulomb energy =      111.726646021625
-    Exchange-Corr. energy =      -18.599608767252
- Nuclear repulsion energy =       36.571625154001
+         Total DFT energy =     -152.860113442310
+      One electron energy =     -282.558775849722
+           Coulomb energy =      111.726646021122
+    Exchange-Corr. energy =      -18.599608767246
+ Nuclear repulsion energy =       36.571625153536
 
  Numeric. integr. density =       19.999999999609
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -40574,26 +31225,26 @@ task dft optimize
 
  moments of inertia (a.u.)
  ------------------
-         283.740626273419          -0.352989224437           0.000000000000
-          -0.352989224437           8.269387964637           0.000000000000
-           0.000000000000           0.000000000000         283.613924101252
+         283.740626290505          -0.352989229093           0.000000000000
+          -0.352989229093           8.269387964434           0.000000000000
+           0.000000000000           0.000000000000         283.613924117914
  Line search: 
      step= 1.00 grad=-5.9D-09 hess= 4.4D-09 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  10
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06591946     1.52473207     0.00000000
@@ -40602,57 +31253,39 @@ task dft optimize
     4 O                    8.0000     0.05931751    -1.39552826     0.00000000
     5 H                    1.0000    -0.41285034    -1.72789867    -0.76369008
     6 H                    1.0000    -0.41285034    -1.72789867     0.76369008
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5716251540
+
+ Effective nuclear repulsion energy (a.u.)      36.5716251535
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0104111636     0.0851179689     0.0000000000
- 
+    -0.0104111636     0.0851179691     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -40720,12 +31353,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40748,7 +31375,6 @@ task dft optimize
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -40774,12 +31400,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40804,12 +31424,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40827,17 +31441,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -40870,18 +31473,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40894,16 +31485,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40922,21 +31503,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40955,31 +31521,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -40989,14 +31530,6 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -41004,11 +31537,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41040,32 +31568,10 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -41075,12 +31581,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41111,12 +31611,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41135,12 +31629,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41171,11 +31659,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41230,12 +31713,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41243,22 +31720,15 @@ task dft optimize
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -41271,18 +31741,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -41306,9 +31764,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41321,12 +31776,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41350,9 +31799,6 @@ task dft optimize
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -41360,14 +31806,12 @@ task dft optimize
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -41388,9 +31832,6 @@ task dft optimize
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -41416,12 +31857,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41458,18 +31893,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41489,14 +31912,14 @@ task dft optimize
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113442250
+         Total DFT energy =   -152.860113442310
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -41517,18 +31940,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41541,18 +31952,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41565,12 +31964,6 @@ task dft optimize
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41607,7 +32000,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41620,24 +32012,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41650,63 +32024,11 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -41726,10 +32048,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41748,57 +32066,6 @@ task dft optimize
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentu
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-m value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41913,12 +32180,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -41961,12 +32222,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42063,18 +32318,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42165,12 +32408,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42201,30 +32438,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42249,14 +32468,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42323,22 +32534,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -42357,14 +32552,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -42377,7 +32572,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -42392,7 +32587,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -42401,12 +32596,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -42424,19 +32619,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.112094  -2.637166   0.000000    0.000014  -0.000004   0.000000
    5 H      -0.780174  -3.265255  -1.443165   -0.000005   0.000002  -0.000002
    6 H      -0.780174  -3.265255   1.443165   -0.000005   0.000002   0.000002
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.66   |
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   10    -152.86011344 -1.5D-09  0.00001  0.00000  0.00026  0.00060     44.4
+@   10    -152.86011344 -1.5D-09  0.00001  0.00000  0.00026  0.00060     45.5
                                      ok       ok                    
 
 
@@ -42445,7 +32640,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -42461,31 +32656,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.27252   -0.00000
    12 Torsion                  1     3     4     6         -58.27252    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -42493,12 +32672,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42509,15 +32682,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -42540,7 +32704,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -42560,17 +32724,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -42603,31 +32756,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -42645,37 +32780,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42692,17 +32796,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -42737,22 +32830,10 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42789,18 +32870,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42828,12 +32897,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42851,15 +32917,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -42891,9 +32948,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42903,7 +32957,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -42924,18 +32978,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -42946,8 +32988,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -42959,7 +32999,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -42977,21 +33017,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43007,17 +33035,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -43032,7 +33053,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -43069,6 +33090,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -43081,7 +33103,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -43095,12 +33116,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43137,12 +33152,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43155,12 +33164,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43197,12 +33200,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43215,31 +33212,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -43247,9 +33229,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -43281,18 +33260,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43324,12 +33291,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -43348,14 +33315,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -43368,7 +33335,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -43383,7 +33350,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -43399,60 +33366,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     44.6
-   Time prior to 1st pass:     44.6
+
+   Time after variat. SCF:     45.7
+   Time prior to 1st pass:     45.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134223 -1.89D+02  4.07D-06  2.20D-07    45.0
- d= 0,ls=0.0,diis     2   -152.8601134466 -2.43D-08  1.06D-06  1.10D-08    45.4
- d= 0,ls=0.0,diis     3   -152.8601134466  7.90D-12  3.68D-07  1.40D-08    45.7
+ d= 0,ls=0.0,diis     1   -152.8601134224 -1.89D+02  4.07D-06  2.20D-07    46.0
+ d= 0,ls=0.0,diis     2   -152.8601134466 -2.43D-08  1.06D-06  1.10D-08    46.4
+ d= 0,ls=0.0,diis     3   -152.8601134466  8.10D-12  3.68D-07  1.40D-08    46.7
 
 
-         Total DFT energy =     -152.860113446560
-      One electron energy =     -282.559047999996
-           Coulomb energy =      111.726748809451
-    Exchange-Corr. energy =      -18.599605378123
- Nuclear repulsion energy =       36.571791122107
+         Total DFT energy =     -152.860113446624
+      One electron energy =     -282.559048000737
+           Coulomb energy =      111.726748809767
+    Exchange-Corr. energy =      -18.599605378114
+ Nuclear repulsion energy =       36.571791122460
 
  Numeric. integr. density =       19.999999999613
 
-     Total iterative time =      1.1s
+     Total iterative time =      1.0s
+
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -43460,26 +33427,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.735401032929          -0.351031619093           0.000000000000
-          -0.351031619093           8.269333463864           0.000000000000
-           0.000000000000           0.000000000000         283.608834453777
+         283.735401021831          -0.351031618515           0.000000000000
+          -0.351031618515           8.269333463979           0.000000000000
+           0.000000000000           0.000000000000         283.608834442350
  Line search: 
      step= 1.00 grad=-3.1D-09 hess=-1.3D-09 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  11
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06593335     1.52463592     0.00000000
@@ -43488,51 +33455,39 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05933795    -1.39559357     0.00000000
     5 H                    1.0000    -0.41291363    -1.72785763    -0.76368144
     6 H                    1.0000    -0.41291363    -1.72785763     0.76368144
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5717911221
+
+ Effective nuclear repulsion energy (a.u.)      36.5717911225
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0103245221     0.0829822139     0.0000000000
- 
+    -0.0103245218     0.0829822131     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -43554,9 +33509,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -43576,22 +33528,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43640,16 +33576,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -43679,21 +33605,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -43778,44 +33689,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -43843,8 +33716,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -43876,12 +33747,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44044,12 +33909,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44072,19 +33931,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44103,29 +33949,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -44140,18 +33963,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44182,27 +33993,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44210,16 +34011,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44232,14 +34023,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44252,24 +34035,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44291,33 +34061,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -44333,10 +34076,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44375,14 +34114,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113446560
+         Total DFT energy =   -152.860113446624
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -44392,10 +34131,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44407,11 +34142,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -44425,19 +34155,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44450,14 +34167,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -44469,18 +34178,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44509,28 +34206,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44561,17 +34238,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44584,18 +34250,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44631,7 +34285,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44656,9 +34309,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44696,12 +34346,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44767,7 +34411,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -44823,18 +34466,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44871,18 +34502,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -44937,18 +34556,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45063,12 +34670,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45087,26 +34688,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45137,12 +34718,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45155,76 +34730,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -45243,14 +34754,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -45263,7 +34774,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -45278,7 +34789,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -45287,12 +34798,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -45310,19 +34821,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.112132  -2.637289   0.000000    0.000013  -0.000006   0.000000
    5 H      -0.780294  -3.265177  -1.443149   -0.000005   0.000003   0.000003
    6 H      -0.780294  -3.265177   1.443149   -0.000005   0.000003  -0.000003
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   11    -152.86011345 -4.3D-09  0.00000  0.00000  0.00015  0.00045     47.3
+@   11    -152.86011345 -4.3D-09  0.00000  0.00000  0.00015  0.00045     48.3
                                      ok       ok                    
 
 
@@ -45331,7 +34842,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -45347,27 +34858,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.26966   -0.00000
    12 Torsion                  1     3     4     6         -58.26966    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45381,12 +34880,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45411,17 +34904,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45437,7 +34919,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -45446,8 +34928,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45465,7 +34945,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45485,19 +34964,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -45517,20 +34987,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45543,11 +34999,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45567,11 +35018,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45605,9 +35051,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45615,30 +35058,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -45646,20 +35070,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -45669,17 +35084,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45717,24 +35121,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45750,49 +35136,32 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45800,12 +35169,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -45818,9 +35183,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -45831,12 +35193,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -45857,10 +35217,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45871,16 +35227,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45890,18 +35238,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45915,16 +35258,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45942,13 +35281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -45956,11 +35288,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -45980,10 +35312,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -45994,20 +35322,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46025,8 +35341,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -46039,13 +35353,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -46062,12 +35369,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46077,7 +35381,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -46085,14 +35389,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -46119,12 +35420,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46135,18 +35430,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -46155,9 +35450,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46182,15 +35474,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46210,12 +35493,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -46234,14 +35517,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -46254,7 +35537,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -46269,7 +35552,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -46285,60 +35568,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     47.5
-   Time prior to 1st pass:     47.5
+
+   Time after variat. SCF:     48.5
+   Time prior to 1st pass:     48.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134096 -1.89D+02  4.25D-06  3.67D-07    47.8
- d= 0,ls=0.0,diis     2   -152.8601134488 -3.92D-08  1.57D-06  1.95D-08    48.2
- d= 0,ls=0.0,diis     3   -152.8601134488 -4.77D-11  5.29D-07  2.35D-08    48.5
+ d= 0,ls=0.0,diis     1   -152.8601134097 -1.89D+02  4.25D-06  3.67D-07    48.9
+ d= 0,ls=0.0,diis     2   -152.8601134489 -3.92D-08  1.57D-06  1.95D-08    49.2
+ d= 0,ls=0.0,diis     3   -152.8601134489 -4.80D-11  5.29D-07  2.35D-08    49.5
 
 
-         Total DFT energy =     -152.860113448828
-      One electron energy =     -282.558741608733
-           Coulomb energy =      111.726644361590
-    Exchange-Corr. energy =      -18.599608563663
- Nuclear repulsion energy =       36.571592361977
+         Total DFT energy =     -152.860113448902
+      One electron energy =     -282.558741610505
+           Coulomb energy =      111.726644362323
+    Exchange-Corr. energy =      -18.599608563642
+ Nuclear repulsion energy =       36.571592362922
 
  Numeric. integr. density =       20.000000001151
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -46346,26 +35629,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.741440045939          -0.360782096913           0.000000000000
-          -0.360782096913           8.268733903051           0.000000000000
-           0.000000000000           0.000000000000         283.614053543376
+         283.741440018683          -0.360782093313           0.000000000000
+          -0.360782093313           8.268733903182           0.000000000000
+           0.000000000000           0.000000000000         283.614053516199
  Line search: 
      step= 1.00 grad=-3.4D-09 hess= 1.1D-09 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  12
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06590518     1.52476389     0.00000000
@@ -46374,51 +35657,39 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05924097    -1.39548269     0.00000000
     5 H                    1.0000    -0.41283596    -1.72797789    -0.76369146
     6 H                    1.0000    -0.41283596    -1.72797789     0.76369146
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715923620
+
+ Effective nuclear repulsion energy (a.u.)      36.5715923629
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0112348820     0.0861418410     0.0000000000
- 
+    -0.0112348818     0.0861418401     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -46426,12 +35697,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46474,14 +35739,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46511,10 +35768,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -46534,12 +35787,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46558,39 +35805,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46608,9 +35822,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -46642,12 +35853,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46657,7 +35862,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -46690,12 +35895,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46714,18 +35913,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46750,12 +35937,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46774,12 +35955,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46798,12 +35973,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46825,18 +35994,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -46846,12 +36003,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46861,12 +36012,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46887,11 +36035,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -46902,29 +36045,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46961,12 +36087,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -46978,14 +36098,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -46993,8 +36110,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -47005,7 +36120,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -47020,18 +36135,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47050,20 +36153,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47080,6 +36169,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -47102,7 +36192,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -47110,7 +36200,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -47157,17 +36246,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -47182,18 +36261,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47209,11 +36276,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47224,16 +36289,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -47261,14 +36316,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113448828
+         Total DFT energy =   -152.860113448902
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -47277,21 +36332,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47304,15 +36350,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47328,8 +36365,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -47343,29 +36378,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -47379,7 +36391,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -47388,10 +36399,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -47403,18 +36410,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47427,18 +36422,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47469,12 +36452,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47487,18 +36464,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47541,12 +36506,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47565,18 +36524,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47607,21 +36554,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47675,9 +36607,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -47703,18 +36632,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47775,18 +36692,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47811,16 +36716,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47833,8 +36728,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47859,12 +36752,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47907,38 +36794,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -47950,10 +36805,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -48057,14 +36908,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48095,22 +36938,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -48129,14 +36956,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -48149,7 +36976,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -48164,7 +36991,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -48173,12 +37000,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -48196,19 +37023,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111949  -2.637080   0.000000    0.000013  -0.000003   0.000000
    5 H      -0.780147  -3.265405  -1.443168   -0.000005   0.000001  -0.000002
    6 H      -0.780147  -3.265405   1.443168   -0.000005   0.000001   0.000002
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   12    -152.86011345 -2.3D-09  0.00000  0.00000  0.00018  0.00040     50.1
+@   12    -152.86011345 -2.3D-09  0.00000  0.00000  0.00018  0.00040     51.1
                                      ok       ok                    
 
 
@@ -48217,7 +37044,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -48232,40 +37059,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    10 Bend                     5     4     6               105.81517   -0.00000
    11 Torsion                  1     3     4     5          58.27844   -0.00000
    12 Torsion                  1     3     4     6         -58.27844    0.00000
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -48309,12 +37112,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48339,22 +37136,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48402,8 +37189,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -48435,18 +37220,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48483,76 +37256,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48570,9 +37273,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -48621,10 +37321,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -48650,13 +37346,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48669,15 +37358,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48701,19 +37381,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -48729,20 +37400,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48767,12 +37424,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48803,27 +37454,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48872,12 +37502,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -48956,18 +37580,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49034,13 +37646,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49065,12 +37670,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49096,12 +37695,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -49120,14 +37719,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -49140,7 +37739,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -49155,7 +37754,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -49171,60 +37770,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     50.3
-   Time prior to 1st pass:     50.3
+
+   Time after variat. SCF:     51.3
+   Time prior to 1st pass:     51.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134405 -1.89D+02  2.75D-06  9.38D-08    50.6
- d= 0,ls=0.0,diis     2   -152.8601134510 -1.04D-08  6.79D-07  4.60D-09    51.0
- d= 0,ls=0.0,diis     3   -152.8601134510  2.13D-12  2.37D-07  5.86D-09    51.3
+ d= 0,ls=0.0,diis     1   -152.8601134405 -1.89D+02  2.75D-06  9.38D-08    51.7
+ d= 0,ls=0.0,diis     2   -152.8601134510 -1.04D-08  6.79D-07  4.60D-09    52.0
+ d= 0,ls=0.0,diis     3   -152.8601134510  1.71D-12  2.37D-07  5.86D-09    52.3
 
 
-         Total DFT energy =     -152.860113450960
-      One electron energy =     -282.558941734301
-           Coulomb energy =      111.726711250827
-    Exchange-Corr. energy =      -18.599605514498
- Nuclear repulsion energy =       36.571722547012
+         Total DFT energy =     -152.860113450958
+      One electron energy =     -282.558941735670
+           Coulomb energy =      111.726711251553
+    Exchange-Corr. energy =      -18.599605514509
+ Nuclear repulsion energy =       36.571722547668
 
  Numeric. integr. density =       19.999999999624
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -49232,26 +37831,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.737865127064          -0.360227105991           0.000000000000
-          -0.360227105991           8.268621182431           0.000000000000
-           0.000000000000           0.000000000000         283.610507586378
+         283.737865107112          -0.360227100795           0.000000000000
+          -0.360227100795           8.268621182811           0.000000000000
+           0.000000000000           0.000000000000         283.610507566470
  Line search: 
-     step= 1.00 grad=-1.9D-09 hess=-2.3D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-1.9D-09 hess=-1.5D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  13
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06591313     1.52470173     0.00000000
@@ -49260,51 +37859,39 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05924709    -1.39552223     0.00000000
     5 H                    1.0000    -0.41287664    -1.72795718    -0.76368502
     6 H                    1.0000    -0.41287664    -1.72795718     0.76368502
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5717225470
+
+ Effective nuclear repulsion energy (a.u.)      36.5717225477
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0112590214     0.0847965539     0.0000000000
- 
+    -0.0112590208     0.0847965520     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -49312,12 +37899,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49327,16 +37908,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -49346,7 +37917,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -49361,16 +37931,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -49378,13 +37938,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49396,15 +37949,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -49420,53 +37964,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -49504,12 +38001,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49600,12 +38091,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49630,17 +38115,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49665,15 +38139,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49727,7 +38192,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -49741,24 +38205,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49789,12 +38241,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49849,15 +38295,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -49933,12 +38370,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -49948,25 +38379,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -50002,12 +38415,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50020,18 +38427,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50044,11 +38439,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50061,24 +38451,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -50092,12 +38469,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50147,14 +38518,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113450960
+         Total DFT energy =   -152.860113450958
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -50163,12 +38534,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50181,21 +38546,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50210,9 +38560,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -50223,20 +38570,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50255,34 +38588,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50301,22 +38606,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50329,16 +38618,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50369,12 +38648,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50410,8 +38683,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -50419,24 +38690,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50448,8 +38707,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -50481,28 +38738,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50521,12 +38756,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50536,8 +38765,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -50589,12 +38816,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50613,12 +38834,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50643,12 +38858,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50685,24 +38894,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50757,18 +38954,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50817,12 +39002,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50859,14 +39038,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50884,10 +39055,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -50907,16 +39074,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -50983,20 +39140,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -51015,14 +39158,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -51035,7 +39178,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -51050,7 +39193,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -51059,12 +39202,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -51082,19 +39225,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111961  -2.637155   0.000000    0.000011  -0.000005   0.000000
    5 H      -0.780224  -3.265366  -1.443155   -0.000004   0.000003   0.000002
    6 H      -0.780224  -3.265366   1.443155   -0.000004   0.000003  -0.000002
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.66   |
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   13    -152.86011345 -2.1D-09  0.00000  0.00000  0.00010  0.00030     52.8
+@   13    -152.86011345 -2.1D-09  0.00000  0.00000  0.00010  0.00030     53.9
                                      ok       ok                    
 
 
@@ -51103,7 +39246,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -51118,28 +39261,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    10 Bend                     5     4     6               105.81436   -0.00000
    11 Torsion                  1     3     4     5          58.27711   -0.00000
    12 Torsion                  1     3     4     6         -58.27711    0.00000
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -51147,12 +39278,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51201,12 +39326,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51228,14 +39347,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -51248,43 +39359,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51309,24 +39392,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51351,12 +39422,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51369,12 +39434,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51447,42 +39506,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51495,12 +39530,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51525,12 +39554,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51555,12 +39578,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51573,24 +39590,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51621,36 +39626,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51675,12 +39662,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51691,7 +39672,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -51705,12 +39685,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51739,7 +39713,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -51747,12 +39720,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51777,17 +39744,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -51807,12 +39769,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51820,18 +39776,13 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -51843,12 +39794,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51858,7 +39803,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -51870,13 +39815,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -51888,28 +39831,17 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51934,12 +39866,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -51951,17 +39877,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -51982,12 +39897,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -52006,14 +39921,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -52026,7 +39941,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -52041,7 +39956,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -52057,60 +39972,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     53.0
-   Time prior to 1st pass:     53.0
+
+   Time after variat. SCF:     54.1
+   Time prior to 1st pass:     54.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134327 -1.89D+02  2.95D-06  1.83D-07    53.4
- d= 0,ls=0.0,diis     2   -152.8601134522 -1.95D-08  1.13D-06  9.89D-09    53.7
- d= 0,ls=0.0,diis     3   -152.8601134522 -2.45D-11  3.80D-07  1.19D-08    54.1
+ d= 0,ls=0.0,diis     1   -152.8601134327 -1.89D+02  2.95D-06  1.83D-07    54.5
+ d= 0,ls=0.0,diis     2   -152.8601134522 -1.95D-08  1.13D-06  9.89D-09    54.8
+ d= 0,ls=0.0,diis     3   -152.8601134522 -2.41D-11  3.80D-07  1.19D-08    55.2
 
 
-         Total DFT energy =     -152.860113452216
-      One electron energy =     -282.558721223450
-           Coulomb energy =      111.726640793714
-    Exchange-Corr. energy =      -18.599607904838
- Nuclear repulsion energy =       36.571574882357
+         Total DFT energy =     -152.860113452227
+      One electron energy =     -282.558721224193
+           Coulomb energy =      111.726640793970
+    Exchange-Corr. energy =      -18.599607904824
+ Nuclear repulsion energy =       36.571574882819
 
  Numeric. integr. density =       19.999999999613
 
      Total iterative time =      1.1s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -52118,26 +40033,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.742108536242          -0.367533481240           0.000000000000
-          -0.367533481240           8.268165492927           0.000000000000
-           0.000000000000           0.000000000000         283.614128880765
+         283.742108524981          -0.367533477039           0.000000000000
+          -0.367533477039           8.268165493165           0.000000000000
+           0.000000000000           0.000000000000         283.614128869685
  Line search: 
-     step= 1.00 grad=-2.1D-09 hess= 8.3D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-2.1D-09 hess= 8.2D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  14
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06589267     1.52479192     0.00000000
@@ -52146,39 +40061,159 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05917455    -1.39544280     0.00000000
     5 H                    1.0000    -0.41282248    -1.72804598    -0.76369258
     6 H                    1.0000    -0.41282248    -1.72804598     0.76369258
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715748824
+
+ Effective nuclear repulsion energy (a.u.)      36.5715748828
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0119479175     0.0870401554     0.0000000000
- 
+    -0.0119479172     0.0870401537     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -52270,12 +40305,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -52288,120 +40317,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -52438,19 +40353,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -52469,78 +40371,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -52589,11 +40419,84 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -52678,12 +40581,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -52750,216 +40647,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53033,14 +40720,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113452216
+         Total DFT energy =   -152.860113452227
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -53061,11 +40748,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53096,11 +40778,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -53112,13 +40789,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -53132,19 +40802,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53174,17 +40831,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -53199,27 +40845,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53298,8 +40923,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53318,12 +40941,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53348,12 +40965,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53390,15 +41001,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53409,18 +41011,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53432,32 +41024,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -53506,9 +41072,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -53521,12 +41084,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -53565,12 +41126,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53601,12 +41156,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53628,17 +41177,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -53653,15 +41192,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -53669,16 +41204,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53690,14 +41221,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -53705,24 +41228,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53747,12 +41252,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53765,16 +41264,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53793,22 +41282,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53832,8 +41305,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -53853,18 +41324,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -53882,7 +41341,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -53901,14 +41360,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -53921,7 +41380,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -53936,7 +41395,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -53945,12 +41404,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -53968,19 +41427,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111824  -2.637005   0.000000    0.000011  -0.000002   0.000000
    5 H      -0.780121  -3.265533  -1.443170   -0.000004   0.000001  -0.000001
    6 H      -0.780121  -3.265533   1.443170   -0.000004   0.000001   0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   14    -152.86011345 -1.3D-09  0.00000  0.00000  0.00012  0.00027     55.7
+@   14    -152.86011345 -1.3D-09  0.00000  0.00000  0.00012  0.00027     56.8
                                      ok       ok                    
 
 
@@ -53989,7 +41448,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -54004,28 +41463,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    10 Bend                     5     4     6               105.81555   -0.00000
    11 Torsion                  1     3     4     5          58.28361   -0.00000
    12 Torsion                  1     3     4     6         -58.28361    0.00000
-   13 Torsion                  2     1     3     4         180.00000   -0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -54045,12 +41492,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54081,12 +41522,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54117,23 +41552,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54146,12 +41564,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54170,24 +41582,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -54207,24 +41608,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54237,19 +41626,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -54261,12 +41642,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54279,12 +41654,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54303,12 +41672,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54319,11 +41682,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -54341,7 +41705,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -54349,12 +41713,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -54372,13 +41735,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54391,12 +41750,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54407,6 +41760,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -54417,8 +41771,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -54440,21 +41792,14 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -54465,16 +41810,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54487,10 +41822,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54533,14 +41864,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54556,8 +41879,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -54565,16 +41886,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54593,18 +41904,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54620,18 +41919,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54640,9 +41932,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -54656,25 +41945,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54699,10 +41975,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54712,22 +41984,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -54753,12 +42014,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54771,11 +42026,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54785,38 +42035,25 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -54831,12 +42068,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -54868,12 +42099,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -54892,14 +42123,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -54912,7 +42143,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -54927,7 +42158,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -54943,60 +42174,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     55.9
-   Time prior to 1st pass:     55.9
+
+   Time after variat. SCF:     57.0
+   Time prior to 1st pass:     57.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134495 -1.89D+02  1.87D-06  3.95D-08    56.2
- d= 0,ls=0.0,diis     2   -152.8601134539 -4.45D-09  4.25D-07  1.86D-09    56.6
- d= 0,ls=0.0,diis     3   -152.8601134539 -9.09D-13  1.50D-07  2.38D-09    56.9
+ d= 0,ls=0.0,diis     1   -152.8601134495 -1.89D+02  1.87D-06  3.95D-08    57.4
+ d= 0,ls=0.0,diis     2   -152.8601134540 -4.47D-09  4.25D-07  1.86D-09    57.7
+ d= 0,ls=0.0,diis     3   -152.8601134540 -3.13D-13  1.50D-07  2.38D-09    58.0
 
 
-         Total DFT energy =     -152.860113453937
-      One electron energy =     -282.558859633819
-           Coulomb energy =      111.726685736135
-    Exchange-Corr. energy =      -18.599605741552
- Nuclear repulsion energy =       36.571666185299
+         Total DFT energy =     -152.860113453969
+      One electron energy =     -282.558859633709
+           Coulomb energy =      111.726685736013
+    Exchange-Corr. energy =      -18.599605741554
+ Nuclear repulsion energy =       36.571666185281
 
  Numeric. integr. density =       19.999999999619
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -55004,26 +42235,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.739746494110          -0.367815691751           0.000000000000
-          -0.367815691751           8.268031203566           0.000000000000
-           0.000000000000           0.000000000000         283.611730743853
+         283.739746500297          -0.367815696055           0.000000000000
+          -0.367815696055           8.268031203379           0.000000000000
+           0.000000000000           0.000000000000         283.611730749401
  Line search: 
-     step= 1.00 grad=-1.2D-09 hess=-4.8D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-1.2D-09 hess=-5.0D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  15
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06589678     1.52475292     0.00000000
@@ -55032,13 +42263,13 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05917219    -1.39546539     0.00000000
     5 H                    1.0000    -0.41284828    -1.72803852    -0.76368812
     6 H                    1.0000    -0.41284828    -1.72803852     0.76368812
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)      36.5716661853
 
@@ -55046,25 +42277,25 @@ m value: 0  standard basis set name: "aug-pc-2"
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0120335253     0.0862254832     0.0000000000
- 
+    -0.0120335256     0.0862254841     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -55072,584 +42303,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -55727,6 +42380,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -55840,6 +42495,354 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -55919,14 +42922,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113453937
+         Total DFT energy =   -152.860113453969
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -55947,12 +42950,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -55974,62 +42971,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -56049,24 +42990,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56085,10 +43008,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56107,15 +43026,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56133,37 +43043,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -56183,11 +43062,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -56196,19 +43070,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56233,16 +43100,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56255,13 +43112,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56279,8 +43129,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -56300,11 +43148,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56407,12 +43250,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56454,50 +43291,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -56505,12 +43298,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56757,18 +43544,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -56787,14 +43562,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -56807,7 +43582,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -56822,7 +43597,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -56831,12 +43606,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -56854,19 +43629,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111819  -2.637047   0.000000    0.000009  -0.000004   0.000000
    5 H      -0.780170  -3.265519  -1.443161   -0.000004   0.000002   0.000002
    6 H      -0.780170  -3.265519   1.443161   -0.000004   0.000002  -0.000002
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   15    -152.86011345 -1.7D-09  0.00000  0.00000  0.00007  0.00021     58.4
+@   15    -152.86011345 -1.7D-09  0.00000  0.00000  0.00007  0.00021     59.6
                                      ok       ok                    
 
 
@@ -56875,7 +43650,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -56890,28 +43665,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    10 Bend                     5     4     6               105.81505   -0.00000
    11 Torsion                  1     3     4     5          58.28321   -0.00000
    12 Torsion                  1     3     4     6         -58.28321    0.00000
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -56919,12 +43682,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56949,32 +43706,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -56985,10 +43728,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -57004,36 +43743,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -57051,12 +43760,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57075,18 +43778,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57183,12 +43874,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57211,12 +43896,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -57231,35 +43910,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57273,12 +43934,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57309,12 +43964,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57324,7 +43973,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -57351,12 +44000,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57369,12 +44012,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57393,16 +44030,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57445,16 +44072,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57466,22 +44083,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57518,8 +44119,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57539,16 +44138,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57578,8 +44167,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57592,10 +44179,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57606,11 +44189,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57622,10 +44203,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57651,12 +44228,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -57667,13 +44238,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57687,38 +44258,14 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -57754,12 +44301,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -57778,14 +44325,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -57798,7 +44345,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -57813,7 +44360,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -57829,60 +44376,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     58.6
-   Time prior to 1st pass:     58.6
+
+   Time after variat. SCF:     59.8
+   Time prior to 1st pass:     59.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134448 -1.89D+02  2.08D-06  9.46D-08    59.0
- d= 0,ls=0.0,diis     2   -152.8601134549 -1.01D-08  8.21D-07  5.15D-09    59.3
- d= 0,ls=0.0,diis     3   -152.8601134549 -1.38D-11  2.76D-07  6.14D-09    59.6
+ d= 0,ls=0.0,diis     1   -152.8601134448 -1.89D+02  2.08D-06  9.46D-08    60.2
+ d= 0,ls=0.0,diis     2   -152.8601134548 -1.00D-08  8.21D-07  5.15D-09    60.5
+ d= 0,ls=0.0,diis     3   -152.8601134549 -1.39D-11  2.76D-07  6.14D-09    60.8
 
 
-         Total DFT energy =     -152.860113454876
-      One electron energy =     -282.558703801545
-           Coulomb energy =      111.726637313036
-    Exchange-Corr. energy =      -18.599607388830
- Nuclear repulsion energy =       36.571560422462
+         Total DFT energy =     -152.860113454861
+      One electron energy =     -282.558703801742
+           Coulomb energy =      111.726637313099
+    Exchange-Corr. energy =      -18.599607388813
+ Nuclear repulsion energy =       36.571560422595
 
  Numeric. integr. density =       19.999999999623
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -57890,26 +44437,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.742731783788          -0.373381112714           0.000000000000
-          -0.373381112714           8.267675119038           0.000000000000
-           0.000000000000           0.000000000000         283.614239129048
+         283.742731781123          -0.373381112903           0.000000000000
+          -0.373381112903           8.267675119086           0.000000000000
+           0.000000000000           0.000000000000         283.614239126167
  Line search: 
-     step= 1.00 grad=-1.3D-09 hess= 3.9D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-1.3D-09 hess= 4.4D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  16
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06588170     1.52481724     0.00000000
@@ -57918,51 +44465,39 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05911700    -1.39540758     0.00000000
     5 H                    1.0000    -0.41280995    -1.72810506    -0.76369361
     6 H                    1.0000    -0.41280995    -1.72810506     0.76369361
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715604225
+
+ Effective nuclear repulsion energy (a.u.)      36.5715604226
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0125640919     0.0878411140     0.0000000000
- 
+    -0.0125640921     0.0878411136     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -57982,12 +44517,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58000,12 +44529,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58039,14 +44562,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -58066,12 +44581,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58083,19 +44592,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58108,12 +44607,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58132,12 +44625,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58184,25 +44671,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -58233,17 +44701,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -58276,12 +44733,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58294,12 +44745,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58312,12 +44757,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58342,12 +44781,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58360,12 +44793,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58390,24 +44817,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58420,24 +44835,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58462,12 +44865,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58486,12 +44883,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58510,12 +44901,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58528,12 +44913,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58558,12 +44937,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58588,24 +44961,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58624,12 +44985,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58690,12 +45045,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58706,39 +45055,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58748,7 +45072,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -58769,17 +45093,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58805,14 +45124,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113454876
+         Total DFT energy =   -152.860113454861
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -58821,27 +45140,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -58855,7 +45157,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -58887,12 +45188,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58947,11 +45242,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -58988,16 +45278,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -59070,12 +45350,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -59094,13 +45368,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -59112,13 +45379,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59132,22 +45392,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59191,21 +45440,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -59226,14 +45460,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59258,23 +45484,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -59286,7 +45499,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59300,12 +45512,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -59383,9 +45589,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59393,15 +45596,9 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -59447,14 +45644,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -59496,10 +45685,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59524,10 +45709,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59565,96 +45746,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -59673,14 +45764,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -59693,7 +45784,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -59708,7 +45799,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -59717,12 +45808,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -59740,19 +45831,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111715  -2.636938   0.000000    0.000009  -0.000002   0.000000
    5 H      -0.780098  -3.265645  -1.443172   -0.000004   0.000001  -0.000001
    6 H      -0.780098  -3.265645   1.443172   -0.000004   0.000001   0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   16    -152.86011345 -9.4D-10  0.00000  0.00000  0.00009  0.00018     61.2
+@   16    -152.86011345 -8.9D-10  0.00000  0.00000  0.00009  0.00018     62.4
                                      ok       ok                    
 
 
@@ -59761,7 +45852,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -59776,28 +45867,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    10 Bend                     5     4     6               105.81591   -0.00000
    11 Torsion                  1     3     4     5          58.28810   -0.00000
    12 Torsion                  1     3     4     6         -58.28810    0.00000
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -59853,435 +45932,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -60336,47 +45986,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -60407,99 +46016,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -60541,6 +46057,353 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -60640,12 +46503,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -60664,14 +46527,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -60684,7 +46547,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -60699,7 +46562,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -60715,60 +46578,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     61.4
-   Time prior to 1st pass:     61.4
+
+   Time after variat. SCF:     62.6
+   Time prior to 1st pass:     62.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134542 -1.89D+02  1.28D-06  1.67D-08    61.8
- d= 0,ls=0.0,diis     2   -152.8601134560 -1.87D-09  2.62D-07  7.31D-10    62.1
- d= 0,ls=0.0,diis     3   -152.8601134560 -1.19D-12  9.32D-08  9.40D-10    62.4
+ d= 0,ls=0.0,diis     1   -152.8601134542 -1.89D+02  1.28D-06  1.67D-08    63.0
+ d= 0,ls=0.0,diis     2   -152.8601134561 -1.91D-09  2.62D-07  7.31D-10    63.4
+ d= 0,ls=0.0,diis     3   -152.8601134561 -9.95D-13  9.32D-08  9.40D-10    63.7
 
 
-         Total DFT energy =     -152.860113456022
-      One electron energy =     -282.558796487248
-           Coulomb energy =      111.726667298578
-    Exchange-Corr. energy =      -18.599605909396
- Nuclear repulsion energy =       36.571621642043
+         Total DFT energy =     -152.860113456072
+      One electron energy =     -282.558796487292
+           Coulomb energy =      111.726667298459
+    Exchange-Corr. energy =      -18.599605909386
+ Nuclear repulsion energy =       36.571621642147
 
  Numeric. integr. density =       19.999999999633
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -60776,26 +46639,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.741207803815          -0.374133601124           0.000000000000
-          -0.374133601124           8.267537052654           0.000000000000
-           0.000000000000           0.000000000000         283.612642040243
+         283.741207809004          -0.374133609226           0.000000000000
+          -0.374133609226           8.267537052117           0.000000000000
+           0.000000000000           0.000000000000         283.612642044521
  Line search: 
-     step= 1.00 grad=-8.4D-10 hess=-3.1D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-8.4D-10 hess=-3.7D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  17
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06588338     1.52479359     0.00000000
@@ -60804,61 +46667,39 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05910986    -1.39541928     0.00000000
     5 H                    1.0000    -0.41282594    -1.72810571    -0.76369066
     6 H                    1.0000    -0.41282594    -1.72810571     0.76369066
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5716216420
+
+ Effective nuclear repulsion energy (a.u.)      36.5716216421
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0126807426     0.0873734289     0.0000000000
- 
+    -0.0126807431     0.0873734309     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -60876,20 +46717,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -60897,20 +46724,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -60918,21 +46736,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -60957,11 +46760,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -61024,18 +46822,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61048,41 +46839,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61092,7 +46854,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -61101,10 +46863,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61123,15 +46881,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61150,12 +46899,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61180,22 +46923,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -61204,9 +46935,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61215,15 +46943,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -61232,21 +46951,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -61255,31 +46962,19 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -61312,12 +47007,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61348,47 +47037,27 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -61422,13 +47091,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61446,15 +47108,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -61522,7 +47175,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61546,7 +47198,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -61571,7 +47222,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -61608,7 +47258,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -61621,7 +47270,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -61647,36 +47295,23 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -61691,14 +47326,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113456022
+         Total DFT energy =   -152.860113456072
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -61707,38 +47342,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61757,12 +47360,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61776,11 +47373,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -61794,18 +47386,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61818,12 +47398,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -61831,6 +47405,7 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -61858,8 +47433,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -61871,21 +47444,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -61924,16 +47488,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -61963,24 +47517,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62009,7 +47550,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -62017,14 +47557,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62067,27 +47599,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62136,21 +47647,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -62170,13 +47671,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62194,22 +47688,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -62270,23 +47748,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -62337,12 +47798,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62391,12 +47846,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62424,12 +47873,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -62445,9 +47888,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62466,27 +47906,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -62499,16 +47923,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -62519,12 +47938,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -62535,12 +47948,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -62559,14 +47966,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -62579,7 +47986,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -62594,7 +48001,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -62603,12 +48010,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -62626,19 +48033,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111701  -2.636960   0.000000    0.000008  -0.000004   0.000000
    5 H      -0.780128  -3.265646  -1.443166   -0.000003   0.000002   0.000001
    6 H      -0.780128  -3.265646   1.443166   -0.000003   0.000002  -0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   17    -152.86011346 -1.1D-09  0.00000  0.00000  0.00005  0.00014     64.0
+@   17    -152.86011346 -1.2D-09  0.00000  0.00000  0.00005  0.00014     65.3
                                      ok       ok                    
 
 
@@ -62647,7 +48054,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -62663,27 +48070,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.28827   -0.00000
    12 Torsion                  1     3     4     6         -58.28827    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -62691,19 +48086,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62716,25 +48104,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62753,12 +48128,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62771,20 +48140,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62815,12 +48170,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62857,50 +48206,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62943,12 +48248,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -62961,13 +48260,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63004,47 +48296,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63093,22 +48344,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63127,12 +48362,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63145,14 +48374,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63213,12 +48434,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63255,18 +48470,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63307,18 +48510,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63331,12 +48524,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63421,14 +48608,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -63462,7 +48643,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -63475,7 +48655,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -63526,12 +48705,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -63550,14 +48729,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -63570,7 +48749,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -63585,7 +48764,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -63601,60 +48780,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     64.1
-   Time prior to 1st pass:     64.1
+
+   Time after variat. SCF:     65.5
+   Time prior to 1st pass:     65.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134514 -1.89D+02  1.50D-06  5.05D-08    64.5
- d= 0,ls=0.0,diis     2   -152.8601134567 -5.33D-09  6.07D-07  2.77D-09    64.8
- d= 0,ls=0.0,diis     3   -152.8601134567 -9.04D-12  2.05D-07  3.29D-09    65.2
+ d= 0,ls=0.0,diis     1   -152.8601134514 -1.89D+02  1.50D-06  5.05D-08    65.9
+ d= 0,ls=0.0,diis     2   -152.8601134567 -5.34D-09  6.07D-07  2.77D-09    66.2
+ d= 0,ls=0.0,diis     3   -152.8601134567 -8.92D-12  2.05D-07  3.29D-09    66.5
 
 
-         Total DFT energy =     -152.860113456704
-      One electron energy =     -282.558686192195
-           Coulomb energy =      111.726633382788
-    Exchange-Corr. energy =      -18.599606996703
- Nuclear repulsion energy =       36.571546349406
+         Total DFT energy =     -152.860113456745
+      One electron energy =     -282.558686193931
+           Coulomb energy =      111.726633383628
+    Exchange-Corr. energy =      -18.599606996702
+ Nuclear repulsion energy =       36.571546350260
 
  Numeric. integr. density =       19.999999999632
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -63662,26 +48841,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.743327469040          -0.378440057088           0.000000000000
-          -0.378440057088           8.267253627559           0.000000000000
-           0.000000000000           0.000000000000         283.614391300216
+         283.743327443957          -0.378440055899           0.000000000000
+          -0.378440055899           8.267253627541           0.000000000000
+           0.000000000000           0.000000000000         283.614391274934
  Line search: 
-     step= 1.00 grad=-8.8D-10 hess= 1.9D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-8.8D-10 hess= 2.0D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  18
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06587208     1.52484013     0.00000000
@@ -63690,51 +48869,39 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05906719    -1.39537651     0.00000000
     5 H                    1.0000    -0.41279840    -1.72815636    -0.76369462
     6 H                    1.0000    -0.41279840    -1.72815636     0.76369462
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715463494
+
+ Effective nuclear repulsion energy (a.u.)      36.5715463503
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0130957525     0.0885548312     0.0000000000
- 
+    -0.0130957526     0.0885548304     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -63742,12 +48909,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63778,24 +48939,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63805,20 +48948,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -63850,30 +48985,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -63892,30 +49003,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -63928,11 +49020,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -63950,38 +49037,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64000,12 +49063,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64042,20 +49099,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64066,6 +49109,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64079,15 +49123,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64100,14 +49135,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64120,12 +49147,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64154,16 +49175,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -64178,10 +49190,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64201,18 +49209,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64249,17 +49245,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64288,17 +49273,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -64354,7 +49334,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64379,10 +49358,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64426,14 +49401,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64451,10 +49418,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64480,17 +49443,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64510,12 +49467,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64526,6 +49477,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64550,7 +49502,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64577,14 +49528,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113456704
+         Total DFT energy =   -152.860113456745
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -64605,30 +49556,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64641,18 +49574,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64737,8 +49658,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64771,9 +49690,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64834,10 +49750,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -64869,15 +49781,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64890,12 +49793,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -64977,12 +49874,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65007,25 +49898,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65056,18 +49928,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65080,7 +49940,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65105,12 +49964,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65129,12 +49982,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65201,22 +50048,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65319,114 +50150,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -65445,14 +50168,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -65465,7 +50188,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -65480,7 +50203,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -65489,12 +50212,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -65512,7 +50235,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111621  -2.636879   0.000000    0.000008  -0.000002   0.000000
    5 H      -0.780076  -3.265742  -1.443174   -0.000003   0.000001  -0.000000
    6 H      -0.780076  -3.265742   1.443174   -0.000003   0.000001   0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -65520,11 +50243,11 @@ m value: 0  standard basis set name: "aug-pc-2"
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   18    -152.86011346 -6.8D-10  0.00000  0.00000  0.00006  0.00012     66.7
+@   18    -152.86011346 -6.7D-10  0.00000  0.00000  0.00006  0.00012     68.2
                                      ok       ok                    
 
 
@@ -65533,7 +50256,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575    0.00000
@@ -65549,23 +50272,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.29201   -0.00000
    12 Torsion                  1     3     4     6         -58.29201    0.00000
    13 Torsion                  2     1     3     4         180.00000   -0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -65573,12 +50288,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65627,112 +50336,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65823,13 +50426,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65860,12 +50456,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65908,22 +50498,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -65936,24 +50516,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66014,11 +50582,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66040,14 +50603,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -66057,12 +50612,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66087,12 +50636,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66141,12 +50684,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66159,12 +50696,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66189,12 +50720,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66219,12 +50744,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66261,12 +50780,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66279,12 +50792,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66297,12 +50804,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66351,12 +50852,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66412,12 +50907,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -66436,14 +50931,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -66456,7 +50951,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -66471,7 +50966,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -66487,59 +50982,59 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     66.9
-   Time prior to 1st pass:     66.9
+
+   Time after variat. SCF:     68.4
+   Time prior to 1st pass:     68.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134567 -1.89D+02  8.87D-07  7.32D-09    67.2
- d= 0,ls=0.0,diis     2   -152.8601134575 -8.18D-10  1.63D-07  2.88D-10    67.6
+ d= 0,ls=0.0,diis     1   -152.8601134567 -1.89D+02  8.87D-07  7.32D-09    68.8
+ d= 0,ls=0.0,diis     2   -152.8601134575 -8.71D-10  1.63D-07  2.88D-10    69.1
 
 
-         Total DFT energy =     -152.860113457508
-      One electron energy =     -282.558709482008
-           Coulomb energy =      111.726609886087
-    Exchange-Corr. energy =      -18.599600394662
- Nuclear repulsion energy =       36.571586533075
+         Total DFT energy =     -152.860113457537
+      One electron energy =     -282.558709484731
+           Coulomb energy =      111.726609887305
+    Exchange-Corr. energy =      -18.599600394639
+ Nuclear repulsion energy =       36.571586534529
 
  Numeric. integr. density =       19.999999999645
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -66547,26 +51042,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.742361659469          -0.379424328647           0.000000000000
-          -0.379424328647           8.267120797315           0.000000000000
-           0.000000000000           0.000000000000         283.613334560848
+         283.742361619877          -0.379424332425           0.000000000000
+          -0.379424332425           8.267120796938           0.000000000000
+           0.000000000000           0.000000000000         283.613334520455
  Line search: 
-     step= 1.00 grad=-5.8D-10 hess=-2.2D-10 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-5.8D-10 hess=-2.1D-10 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  19
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06587229     1.52482644     0.00000000
@@ -66575,62 +51070,44 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05905767    -1.39538143     0.00000000
     5 H                    1.0000    -0.41280802    -1.72816164    -0.76369271
     6 H                    1.0000    -0.41280802    -1.72816164     0.76369271
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715865331
+
+ Effective nuclear repulsion energy (a.u.)      36.5715865345
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0132243762     0.0883086265     0.0000000000
- 
+    -0.0132243767     0.0883086287     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -66650,12 +51127,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66667,11 +51138,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -66679,13 +51145,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -66735,14 +51194,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -66751,20 +51204,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66777,28 +51218,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66817,14 +51236,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66903,12 +51314,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66927,34 +51332,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -66969,15 +51356,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -66996,18 +51374,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67026,18 +51392,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67061,15 +51415,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -67083,12 +51428,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67113,18 +51452,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67143,24 +51470,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67197,15 +51512,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67217,9 +51523,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -67236,7 +51539,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -67275,12 +51578,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67305,12 +51602,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67341,24 +51632,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67374,7 +51647,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -67410,7 +51683,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -67419,11 +51692,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67433,7 +51701,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -67462,14 +51729,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113457508
+         Total DFT energy =   -152.860113457537
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -67478,66 +51745,21 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -67559,22 +51781,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67602,8 +51808,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -67629,12 +51833,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67664,10 +51862,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -67677,11 +51871,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67706,24 +51895,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67744,9 +51921,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -67778,15 +51952,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67839,11 +52004,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -67858,12 +52018,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67875,15 +52029,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -67897,12 +52042,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67921,12 +52060,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -67944,15 +52077,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -67981,18 +52105,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -68018,24 +52135,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68051,13 +52156,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68067,7 +52168,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -68075,8 +52176,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -68084,13 +52183,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68115,23 +52207,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68141,7 +52222,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -68162,17 +52243,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68184,12 +52254,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -68204,22 +52273,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68244,14 +52297,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68295,11 +52340,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -68307,11 +52350,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -68330,14 +52369,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -68350,7 +52389,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -68365,7 +52404,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -68374,12 +52413,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -68397,19 +52436,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111603  -2.636889   0.000000    0.000007  -0.000002   0.000000
    5 H      -0.780094  -3.265752  -1.443170   -0.000003   0.000001   0.000001
    6 H      -0.780094  -3.265752   1.443170   -0.000003   0.000001  -0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   19    -152.86011346 -8.0D-10  0.00000  0.00000  0.00003  0.00010     69.2
+@   19    -152.86011346 -7.9D-10  0.00000  0.00000  0.00003  0.00010     70.8
                                      ok       ok       ok           
 
 
@@ -68418,7 +52457,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00000
@@ -68434,15 +52473,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.29249   -0.00000
    12 Torsion                  1     3     4     6         -58.29249    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -68450,48 +52489,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68537,7 +52534,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -68552,24 +52549,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68606,257 +52585,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -68933,67 +52661,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69149,6 +52816,150 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -69297,12 +53108,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -69321,14 +53132,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -69341,7 +53152,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -69356,7 +53167,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -69372,60 +53183,60 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     70.0
-   Time prior to 1st pass:     70.0
+
+   Time after variat. SCF:     71.0
+   Time prior to 1st pass:     71.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134569 -1.89D+02  6.78D-07  1.16D-08    70.4
- d= 0,ls=0.0,diis     2   -152.8601134581 -1.20D-09  2.58D-07  6.04D-10    70.7
- d= 0,ls=0.0,diis     3   -152.8601134581 -7.47D-12  1.00D-07  6.59D-10    71.0
+ d= 0,ls=0.0,diis     1   -152.8601134568 -1.89D+02  6.78D-07  1.16D-08    71.3
+ d= 0,ls=0.0,diis     2   -152.8601134581 -1.24D-09  2.58D-07  6.04D-10    71.6
+ d= 0,ls=0.0,diis     3   -152.8601134581 -7.11D-12  1.00D-07  6.59D-10    72.0
 
 
-         Total DFT energy =     -152.860113458075
-      One electron energy =     -282.558796352956
-           Coulomb energy =      111.726715352383
-    Exchange-Corr. energy =      -18.599611702451
- Nuclear repulsion energy =       36.571579244948
+         Total DFT energy =     -152.860113458100
+      One electron energy =     -282.558796353693
+           Coulomb energy =      111.726715352928
+    Exchange-Corr. energy =      -18.599611702474
+ Nuclear repulsion energy =       36.571579245138
 
  Numeric. integr. density =       19.999999999642
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -69433,26 +53244,26 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.742313978303          -0.382017955639           0.000000000000
-          -0.382017955639           8.266931981807           0.000000000000
-           0.000000000000           0.000000000000         283.613050896518
+         283.742313973053          -0.382017965654           0.000000000000
+          -0.382017965654           8.266931981238           0.000000000000
+           0.000000000000           0.000000000000         283.613050890285
  Line search: 
-     step= 1.00 grad=-5.1D-10 hess=-6.3D-11 energy=   -152.860113 mode=accept  
+     step= 1.00 grad=-5.1D-10 hess=-5.8D-11 energy=   -152.860113 mode=accept  
  new step= 1.00                   predicted energy=   -152.860113
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step  20
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06586661     1.52484443     0.00000000
@@ -69461,39 +53272,39 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05903176    -1.39535793     0.00000000
     5 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
     6 H                    1.0000    -0.41279579    -1.72818790     0.76369486
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715792449
+
+ Effective nuclear repulsion energy (a.u.)      36.5715792451
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0134921613     0.0888574603     0.0000000000
- 
+    -0.0134921621     0.0888574640     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -69501,6 +53312,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69558,15 +53381,27 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69575,11 +53410,21 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -69589,6 +53434,15 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -69603,6 +53457,10 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -69614,6 +53472,16 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -69629,6 +53497,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -69640,6 +53516,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69659,6 +53541,16 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -69684,6 +53576,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69719,6 +53617,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -69748,7 +53651,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -69756,10 +53659,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -69770,7 +53681,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -69794,7 +53705,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -69814,6 +53725,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -69838,6 +53757,10 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -69893,6 +53816,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69911,6 +53840,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69953,6 +53888,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -69982,6 +53923,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -70023,6 +53972,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70126,6 +54081,10 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -70184,14 +54143,16 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -70209,6 +54170,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70248,10 +54215,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70264,6 +54230,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70281,10 +54253,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -70301,6 +54274,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -70313,10 +54289,19 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70329,6 +54314,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70348,14 +54339,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
 
   The DFT is already converged 
 
-         Total DFT energy =   -152.860113458075
+         Total DFT energy =   -152.860113458100
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -70376,561 +54367,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70943,24 +54379,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -70970,8 +54388,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -70991,12 +54407,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -71020,25 +54430,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -71066,12 +54457,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -71084,12 +54469,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -71168,36 +54547,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -71216,14 +54571,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -71236,7 +54591,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -71251,7 +54606,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -71260,12 +54615,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -71283,19 +54638,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111554  -2.636844   0.000000    0.000006  -0.000002   0.000000
    5 H      -0.780071  -3.265802  -1.443174   -0.000003   0.000001   0.000000
    6 H      -0.780071  -3.265802   1.443174   -0.000003   0.000001  -0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
-  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   20    -152.86011346 -5.7D-10  0.00000  0.00000  0.00003  0.00005     72.6
+@   20    -152.86011346 -5.6D-10  0.00000  0.00000  0.00003  0.00005     73.6
                                      ok       ok       ok       ok  
 
 
@@ -71304,7 +54659,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -71319,8 +54674,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    10 Bend                     5     4     6               105.81646   -0.00000
    11 Torsion                  1     3     4     5          58.29469   -0.00000
    12 Torsion                  1     3     4     6         -58.29469    0.00000
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
 
       ----------------------
       Optimization converged
@@ -71329,7 +54684,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@   20    -152.86011346 -5.7D-10  0.00000  0.00000  0.00003  0.00005     72.6
+@   20    -152.86011346 -5.6D-10  0.00000  0.00000  0.00003  0.00005     73.6
                                      ok       ok       ok       ok  
 
 
@@ -71338,7 +54693,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -71353,15 +54708,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    10 Bend                     5     4     6               105.81646   -0.00000
    11 Torsion                  1     3     4     5          58.29469   -0.00000
    12 Torsion                  1     3     4     6         -58.29469    0.00000
-   13 Torsion                  2     1     3     4         180.00000    0.00000
- 
- 
- 
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06586661     1.52484443     0.00000000
@@ -71370,45 +54725,45 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05903176    -1.39535793     0.00000000
     5 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
     6 H                    1.0000    -0.41279579    -1.72818790     0.76369486
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715792449
+
+ Effective nuclear repulsion energy (a.u.)      36.5715792451
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0134921613     0.0888574603     0.0000000000
- 
+    -0.0134921621     0.0888574640     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                 Final and change from initial internal coordinates
                 --------------------------------------------------
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00005
@@ -71424,7 +54779,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.29469    0.16169
    12 Torsion                  1     3     4     6         -58.29469   -0.16169
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -71454,18 +54809,18 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- Task  times  cpu:       59.7s     wall:       66.6s
- 
- 
+ Task  times  cpu:       62.7s     wall:       67.5s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
- 
- 
+
+
+
+
                      Input BSSE Module - Counter Poise Approach
                    --------------------------------------------
- 
+
 
     supermolecule geometry name = w2                                                
              number of monomers =    2
@@ -71475,14 +54830,14 @@ m value: 0  standard basis set name: "aug-pc-2"
         atoms for each monomer  
 
               monomer     first      :   1  2  3
-              monomer     second     :   4  5  6 
- 
- 
+              monomer     second     :   4  5  6
+
+
                            NWChem Geometry Optimization
                            ----------------------------
- 
- 
-  no constraints, skipping   0.000000000000000E+000
+
+
+  no constraints, skipping    0.0000000000000000     
  maximum gradient threshold         (gmax) =   0.000015
  rms gradient threshold             (grms) =   0.000010
  maximum cartesian step threshold   (xmax) =   0.000060
@@ -71506,27 +54861,27 @@ m value: 0  standard basis set name: "aug-pc-2"
           Energy Minimization
           -------------------
 
- 
+
  Names of Z-matrix variables 
     1              2              3              4              5         
     6              7              8              9             10         
    11             12             13         
- 
+
  Variables with the same non-blank name are constrained to be equal
- 
- 
+
+
  Using old Hessian from previous optimization
 
           --------
           Step   0
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06586661     1.52484443     0.00000000
@@ -71535,56 +54890,45 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05903176    -1.39535793     0.00000000
     5 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
     6 H                    1.0000    -0.41279579    -1.72818790     0.76369486
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5715792449
+
+ Effective nuclear repulsion energy (a.u.)      36.5715792451
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0134921613     0.0888574603     0.0000000000
- 
+    -0.0134921621     0.0888574640     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -71595,8 +54939,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -71616,17 +54958,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -71644,22 +54975,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -71674,15 +54989,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -71738,13 +55044,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -71781,35 +55080,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -71821,10 +55091,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -71880,16 +55146,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -71919,8 +55175,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -71933,22 +55187,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -71962,41 +55200,14 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -72019,18 +55230,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72079,14 +55278,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72105,12 +55296,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72147,12 +55332,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72255,19 +55434,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72280,12 +55446,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72297,10 +55457,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -72361,17 +55517,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -72386,18 +55531,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- **** WARNING Zero Coefficient **** on atom "               O"
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -72409,12 +55542,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -72428,12 +55555,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -72452,14 +55579,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -72472,7 +55599,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -72487,7 +55614,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -72503,59 +55630,59 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     72.8
-   Time prior to 1st pass:     72.8
+
+   Time after variat. SCF:     73.8
+   Time prior to 1st pass:     73.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601134581 -1.89D+02  2.83D-08  4.07D-12    73.2
- d= 0,ls=0.0,diis     2   -152.8601134581 -2.65D-11  8.37D-09  5.07D-12    73.5
+ d= 0,ls=0.0,diis     1   -152.8601134581 -1.89D+02  2.84D-08  4.07D-12    74.2
+ d= 0,ls=0.0,diis     2   -152.8601134582 -4.51D-11  8.38D-09  5.07D-12    74.6
 
 
-         Total DFT energy =     -152.860113458128
-      One electron energy =     -282.558730527055
-           Coulomb energy =      111.726640384181
-    Exchange-Corr. energy =      -18.599602560203
- Nuclear repulsion energy =       36.571579244948
+         Total DFT energy =     -152.860113458154
+      One electron energy =     -282.558730527449
+           Coulomb energy =      111.726640384340
+    Exchange-Corr. energy =      -18.599602560183
+ Nuclear repulsion energy =       36.571579245138
 
  Numeric. integr. density =       19.999999999642
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -72563,9 +55690,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         283.742313978303          -0.382017955639           0.000000000000
-          -0.382017955639           8.266931981807           0.000000000000
-           0.000000000000           0.000000000000         283.613050896518
+         283.742313973053          -0.382017965654           0.000000000000
+          -0.382017965654           8.266931981238           0.000000000000
+           0.000000000000           0.000000000000         283.613050890285
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -72589,7 +55716,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -72609,11 +55735,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -72681,12 +55802,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72716,17 +55831,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -72807,22 +55911,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72840,13 +55928,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72859,23 +55940,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72917,8 +55981,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -72950,16 +56012,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -72990,12 +56042,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73007,9 +56053,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -73041,12 +56084,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73059,8 +56096,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73084,25 +56119,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -73116,12 +56132,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73134,12 +56144,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73158,39 +56162,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73209,14 +56186,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73235,10 +56204,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73263,48 +56228,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73341,12 +56264,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73365,12 +56282,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73393,20 +56304,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -73425,14 +56324,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -73445,7 +56344,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -73460,7 +56359,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -73469,12 +56368,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -73492,33 +56391,33 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111554  -2.636844   0.000000    0.000006  -0.000002   0.000000
    5 H      -0.780071  -3.265802  -1.443174   -0.000003   0.000001   0.000000
    6 H      -0.780071  -3.265802   1.443174   -0.000003   0.000001  -0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06586661     1.52484443     0.00000000
     2 H                    1.0000     0.81373157     1.89870916     0.00000000
     3 H                    1.0000     0.05939915     0.56879601     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -73527,26 +56426,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05903176    -1.39535793     0.00000000
     2 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
     3 H                    1.0000    -0.41279579    -1.72818790     0.76369486
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -73555,12 +56454,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -73586,174 +56485,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73874,11 +56605,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73909,6 +56635,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -73926,19 +56658,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -73958,47 +56677,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -74060,6 +56743,30 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74090,24 +56797,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74159,13 +56848,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -74180,12 +56869,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74198,12 +56881,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74216,24 +56893,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74266,6 +56925,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -74278,17 +56945,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74304,7 +56962,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -74312,6 +56970,19 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74414,7 +57085,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -74433,14 +57104,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -74453,7 +57124,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -74468,7 +57139,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -74479,12 +57150,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
  Forcing the number of linearly dependent vectors to be  0
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.78154103
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -74493,40 +57164,41 @@ m value: 0  standard basis set name: "aug-pc-2"
  2-e energy   =      36.590923
  HOMO         =      -0.480727
  LUMO         =       0.008470
- 
-   Time after variat. SCF:     75.1
-   Time prior to 1st pass:     75.1
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./first.bsse.movecs
+   Time after variat. SCF:     76.3
+   Time prior to 1st pass:     76.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545423
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3897822096 -8.56D+01  7.43D-03  3.89D-01    75.3
- d= 0,ls=0.0,diis     2    -76.3914519416 -1.67D-03  3.21D-03  4.20D-01    75.4
- d= 0,ls=0.0,diis     3    -76.4257419601 -3.43D-02  4.26D-04  8.84D-03    75.5
- d= 0,ls=0.0,diis     4    -76.4264637758 -7.22D-04  1.17D-04  1.40D-04    75.6
- d= 0,ls=0.0,diis     5    -76.4264753774 -1.16D-05  4.08D-05  9.25D-07    75.7
- d= 0,ls=0.0,diis     6    -76.4264755739 -1.96D-07  6.55D-06  2.88D-08    75.8
- d= 0,ls=0.0,diis     7    -76.4264755798 -5.92D-09  1.19D-06  5.15D-10    75.9
- d= 0,ls=0.0,diis     8    -76.4264755799 -1.39D-10  9.16D-08  1.24D-11    76.0
+ d= 0,ls=0.0,diis     1    -76.3897822097 -8.56D+01  7.43D-03  3.89D-01    76.4
+ d= 0,ls=0.0,diis     2    -76.3914519416 -1.67D-03  3.21D-03  4.20D-01    76.5
+ d= 0,ls=0.0,diis     3    -76.4257419601 -3.43D-02  4.26D-04  8.84D-03    76.6
+ d= 0,ls=0.0,diis     4    -76.4264637758 -7.22D-04  1.17D-04  1.40D-04    76.7
+ d= 0,ls=0.0,diis     5    -76.4264753775 -1.16D-05  4.08D-05  9.25D-07    76.8
+ d= 0,ls=0.0,diis     6    -76.4264755739 -1.96D-07  6.55D-06  2.88D-08    76.9
+ d= 0,ls=0.0,diis     7    -76.4264755798 -5.92D-09  1.19D-06  5.15D-10    77.0
+ d= 0,ls=0.0,diis     8    -76.4264755800 -1.38D-10  9.16D-08  1.24D-11    77.1
 
 
-         Total DFT energy =      -76.426475579939
-      One electron energy =     -123.034740999423
-           Coulomb energy =       46.734792601029
-    Exchange-Corr. energy =       -9.292539251459
- Nuclear repulsion energy =        9.166012069915
+         Total DFT energy =      -76.426475579964
+      One electron energy =     -123.034740999520
+           Coulomb energy =       46.734792601035
+    Exchange-Corr. energy =       -9.292539251456
+ Nuclear repulsion energy =        9.166012069976
 
  Numeric. integr. density =       10.000000013633
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.8s
 
 
 
@@ -74536,17 +57208,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.724387675581          -0.870335765625           0.000000000000
-          -0.870335765625           2.637645783500           0.000000000000
-           0.000000000000           0.000000000000           6.362033459080
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
+           3.724387674968          -0.870335766049           0.000000000000
+          -0.870335766049           2.637645784030           0.000000000000
+           0.000000000000           0.000000000000           6.362033458998
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -74566,15 +57230,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74611,12 +57266,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74646,10 +57295,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -74710,9 +57355,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -74732,12 +57374,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74786,12 +57422,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74872,9 +57502,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -74899,15 +57526,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -74960,12 +57578,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -74978,12 +57590,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75002,12 +57608,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75032,12 +57632,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75062,18 +57656,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75092,12 +57674,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75152,18 +57728,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75176,27 +57740,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75209,23 +57752,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75268,12 +57794,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75285,15 +57805,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -75313,73 +57824,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -75398,14 +57842,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -75418,7 +57862,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -75433,7 +57877,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -75442,12 +57886,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -75461,31 +57905,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O      -0.124470   2.881538   0.000000    0.000390   0.007973  -0.000000
    2 H       1.537730   3.588040   0.000000   -0.001016   0.000024  -0.000000
    3 H       0.112248   1.074869   0.000000    0.000626  -0.007997   0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -75505,18 +57937,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75529,19 +57949,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -75554,10 +57966,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -75565,18 +57973,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75601,18 +57997,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75625,30 +58009,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75667,22 +58027,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75694,9 +58038,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -75704,23 +58045,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75739,11 +58063,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75753,7 +58072,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -75761,7 +58080,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -75772,13 +58090,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -75832,7 +58144,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -75847,12 +58159,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75865,12 +58171,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75880,7 +58180,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -75895,10 +58195,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75914,7 +58210,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -75929,14 +58225,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75949,12 +58237,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -75979,29 +58261,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76026,12 +58291,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76047,8 +58306,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -76081,18 +58339,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76105,12 +58351,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76141,23 +58381,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -76237,15 +58465,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76275,9 +58494,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -76327,7 +58543,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -76346,14 +58562,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -76368,7 +58584,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -76383,7 +58599,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -76394,12 +58610,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
  Forcing the number of linearly dependent vectors to be  0
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.78154103
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -76408,42 +58624,43 @@ m value: 0  standard basis set name: "aug-pc-2"
  2-e energy   =      36.590923
  HOMO         =      -0.480731
  LUMO         =       0.007081
- 
-   Time after variat. SCF:     76.6
-   Time prior to 1st pass:     76.6
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./firstg.bsse.movecs
+   Time after variat. SCF:     77.7
+   Time prior to 1st pass:     77.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545423
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
- Grid integrated density:       9.999999886973
+ Grid integrated density:       9.999999886972
  Requested integration accuracy:   0.10E-07
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3898642512 -8.56D+01  6.48D-03  3.92D-01    76.9
- d= 0,ls=0.0,diis     2    -76.3915080564 -1.64D-03  3.30D-03  4.21D-01    77.2
- d= 0,ls=0.0,diis     3    -76.4258334420 -3.43D-02  3.11D-04  9.16D-03    77.6
- d= 0,ls=0.0,diis     4    -76.4265791876 -7.46D-04  6.72D-05  1.40D-04    78.0
- d= 0,ls=0.0,diis     5    -76.4265908409 -1.17D-05  2.72D-05  9.21D-07    78.4
- d= 0,ls=0.0,diis     6    -76.4265910369 -1.96D-07  4.76D-06  3.10D-08    78.7
- d= 0,ls=0.0,diis     7    -76.4265910430 -6.20D-09  7.28D-07  5.83D-10    79.1
- d= 0,ls=0.0,diis     8    -76.4265910432 -1.46D-10  6.32D-08  1.33D-11    79.5
+ d= 0,ls=0.0,diis     1    -76.3898642513 -8.56D+01  6.48D-03  3.92D-01    78.0
+ d= 0,ls=0.0,diis     2    -76.3915080564 -1.64D-03  3.30D-03  4.21D-01    78.4
+ d= 0,ls=0.0,diis     3    -76.4258334420 -3.43D-02  3.11D-04  9.16D-03    78.8
+ d= 0,ls=0.0,diis     4    -76.4265791876 -7.46D-04  6.72D-05  1.40D-04    79.1
+ d= 0,ls=0.0,diis     5    -76.4265908409 -1.17D-05  2.72D-05  9.21D-07    79.5
+ d= 0,ls=0.0,diis     6    -76.4265910369 -1.96D-07  4.76D-06  3.10D-08    79.9
+ d= 0,ls=0.0,diis     7    -76.4265910431 -6.20D-09  7.28D-07  5.83D-10    80.2
+ d= 0,ls=0.0,diis     8    -76.4265910432 -1.47D-10  6.32D-08  1.33D-11    80.6
 
 
-         Total DFT energy =      -76.426591043194
-      One electron energy =     -123.036552357495
-           Coulomb energy =       46.736848673454
-    Exchange-Corr. energy =       -9.292899429068
- Nuclear repulsion energy =        9.166012069915
+         Total DFT energy =      -76.426591043223
+      One electron energy =     -123.036552357590
+           Coulomb energy =       46.736848673455
+    Exchange-Corr. energy =       -9.292899429064
+ Nuclear repulsion energy =        9.166012069976
 
  Numeric. integr. density =       10.000000014601
 
-     Total iterative time =      3.0s
+     Total iterative time =      2.9s
 
 
 
@@ -76453,9 +58670,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.724387675581          -0.870335765625           0.000000000000
-          -0.870335765625           2.637645783500           0.000000000000
-           0.000000000000           0.000000000000           6.362033459080
+           3.724387674968          -0.870335766049           0.000000000000
+          -0.870335766049           2.637645784030           0.000000000000
+           0.000000000000           0.000000000000           6.362033458998
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -76595,15 +58812,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76645,9 +58853,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -76667,21 +58872,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76718,26 +58908,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -76751,29 +58926,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -76803,43 +58960,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -76866,12 +58986,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76883,23 +58997,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -76913,12 +59010,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76931,12 +59022,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -76973,12 +59058,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -77051,36 +59130,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -77237,66 +59286,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -77315,14 +59304,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -77337,7 +59326,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -77352,7 +59341,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -77361,12 +59350,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -77383,31 +59372,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 bqO     0.111554  -2.636844   0.000000   -0.000004  -0.000053   0.000000
    5 bqH    -0.780071  -3.265802  -1.443174    0.000000  -0.000004   0.000001
    6 bqH    -0.780071  -3.265802   1.443174    0.000000  -0.000004  -0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.78   |
+                 |  CPU   |       0.01   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.78   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -77439,12 +59416,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -77667,12 +59638,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -77763,136 +59728,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -77917,20 +59752,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -77961,21 +59782,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78054,12 +59860,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78084,8 +59884,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78098,12 +59896,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78134,25 +59926,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78182,8 +59961,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78208,16 +59985,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78229,12 +59996,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
 
@@ -78249,7 +60010,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -78268,14 +60029,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -78288,7 +60049,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -78303,7 +60064,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -78314,12 +60075,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
  Forcing the number of linearly dependent vectors to be  0
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.78154103
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -78328,40 +60089,41 @@ m value: 0  standard basis set name: "aug-pc-2"
  2-e energy   =      36.600435
  HOMO         =      -0.481533
  LUMO         =       0.008646
- 
-   Time after variat. SCF:     81.3
-   Time prior to 1st pass:     81.3
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./second.bsse.movecs
+   Time after variat. SCF:     82.5
+   Time prior to 1st pass:     82.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545423
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3899501470 -8.56D+01  7.42D-03  3.89D-01    81.4
- d= 0,ls=0.0,diis     2    -76.3917999980 -1.85D-03  3.20D-03  4.18D-01    81.6
- d= 0,ls=0.0,diis     3    -76.4258012018 -3.40D-02  4.27D-04  8.78D-03    81.7
- d= 0,ls=0.0,diis     4    -76.4265180332 -7.17D-04  1.19D-04  1.39D-04    81.8
- d= 0,ls=0.0,diis     5    -76.4265295854 -1.16D-05  4.13D-05  9.40D-07    81.9
- d= 0,ls=0.0,diis     6    -76.4265297840 -1.99D-07  6.56D-06  2.85D-08    82.0
- d= 0,ls=0.0,diis     7    -76.4265297899 -5.90D-09  1.19D-06  4.95D-10    82.1
- d= 0,ls=0.0,diis     8    -76.4265297900 -1.36D-10  9.64D-08  5.92D-12    82.2
+ d= 0,ls=0.0,diis     1    -76.3899501470 -8.56D+01  7.42D-03  3.89D-01    82.7
+ d= 0,ls=0.0,diis     2    -76.3917999980 -1.85D-03  3.20D-03  4.18D-01    82.8
+ d= 0,ls=0.0,diis     3    -76.4258012018 -3.40D-02  4.27D-04  8.78D-03    82.9
+ d= 0,ls=0.0,diis     4    -76.4265180332 -7.17D-04  1.19D-04  1.39D-04    83.0
+ d= 0,ls=0.0,diis     5    -76.4265295854 -1.16D-05  4.13D-05  9.40D-07    83.1
+ d= 0,ls=0.0,diis     6    -76.4265297840 -1.99D-07  6.56D-06  2.85D-08    83.2
+ d= 0,ls=0.0,diis     7    -76.4265297899 -5.90D-09  1.19D-06  4.95D-10    83.3
+ d= 0,ls=0.0,diis     8    -76.4265297900 -1.36D-10  9.64D-08  5.92D-12    83.4
 
 
-         Total DFT energy =      -76.426529789996
-      One electron energy =     -123.077624666054
-           Coulomb energy =       46.756202722716
-    Exchange-Corr. energy =       -9.295080227620
- Nuclear repulsion energy =        9.189972380962
+         Total DFT energy =      -76.426529789992
+      One electron energy =     -123.077624665833
+           Coulomb energy =       46.756202722542
+    Exchange-Corr. energy =       -9.295080227588
+ Nuclear repulsion energy =        9.189972380887
 
- Numeric. integr. density =       10.000000014549
+ Numeric. integr. density =       10.000000014548
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.8s
 
 
 
@@ -78371,20 +60133,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.906226272990          -1.003859873822           0.000000000000
-          -1.003859873822           5.621192779381           0.000000000000
-           0.000000000000           0.000000000000           2.131223988778
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+           4.906226274308          -1.003859874184           0.000000000000
+          -1.003859874184           5.621192778380           0.000000000000
+           0.000000000000           0.000000000000           2.131223988682
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78421,17 +60172,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78455,28 +60195,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78512,8 +60232,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78545,12 +60263,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78569,16 +60281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78608,9 +60310,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78659,7 +60358,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78672,8 +60370,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78693,12 +60389,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78711,16 +60401,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78775,12 +60455,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78840,8 +60514,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -78885,24 +60557,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78933,29 +60593,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -78974,24 +60611,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79004,24 +60623,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79033,11 +60640,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79050,9 +60652,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79065,7 +60664,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79075,8 +60673,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -79104,50 +60700,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79171,12 +60723,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -79203,18 +60749,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -79233,14 +60767,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -79253,7 +60787,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -79268,7 +60802,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -79277,12 +60811,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -79296,31 +60830,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O       0.111554  -2.636844   0.000000    0.000186   0.000131   0.000000
    2 H      -0.780071  -3.265802  -1.443174   -0.000093  -0.000066  -0.001221
    3 H      -0.780071  -3.265802   1.443174   -0.000093  -0.000066   0.001221
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79343,7 +60865,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -79412,14 +60934,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79444,12 +60958,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79486,21 +60994,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79518,20 +61011,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79556,29 +61035,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79602,6 +61070,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79644,7 +61113,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79664,12 +61132,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79688,34 +61150,22 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -79736,12 +61186,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79760,29 +61204,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79795,18 +61222,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79819,7 +61234,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79832,13 +61246,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79851,17 +61263,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79869,11 +61270,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79916,12 +61312,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -79947,37 +61337,16 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -79987,11 +61356,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -80008,32 +61372,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -80047,18 +61390,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -80069,15 +61402,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80095,12 +61419,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -80111,18 +61429,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -80135,13 +61441,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -80162,7 +61468,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -80181,14 +61487,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -80203,7 +61509,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -80218,7 +61524,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -80229,12 +61535,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
  Forcing the number of linearly dependent vectors to be  0
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.78154103
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -80243,40 +61549,41 @@ m value: 0  standard basis set name: "aug-pc-2"
  2-e energy   =      36.600435
  HOMO         =      -0.481539
  LUMO         =       0.007580
- 
-   Time after variat. SCF:     82.8
-   Time prior to 1st pass:     82.8
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./secondg.bsse.movecs
+   Time after variat. SCF:     84.0
+   Time prior to 1st pass:     84.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545423
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3900117168 -8.56D+01  7.76D-03  3.92D-01    83.1
- d= 0,ls=0.0,diis     2    -76.3918274152 -1.82D-03  3.45D-03  4.18D-01    83.5
- d= 0,ls=0.0,diis     3    -76.4258867042 -3.41D-02  3.22D-04  9.13D-03    83.9
- d= 0,ls=0.0,diis     4    -76.4266291912 -7.42D-04  1.63D-04  1.39D-04    84.3
- d= 0,ls=0.0,diis     5    -76.4266407148 -1.15D-05  4.63D-05  9.53D-07    84.7
- d= 0,ls=0.0,diis     6    -76.4266409109 -1.96D-07  7.97D-06  3.51D-08    85.0
- d= 0,ls=0.0,diis     7    -76.4266409173 -6.41D-09  9.84D-07  5.81D-10    85.4
- d= 0,ls=0.0,diis     8    -76.4266409174 -1.35D-10  6.35D-08  6.38D-12    85.8
+ d= 0,ls=0.0,diis     1    -76.3900117167 -8.56D+01  7.76D-03  3.92D-01    84.3
+ d= 0,ls=0.0,diis     2    -76.3918274152 -1.82D-03  3.45D-03  4.18D-01    84.7
+ d= 0,ls=0.0,diis     3    -76.4258867042 -3.41D-02  3.22D-04  9.13D-03    85.0
+ d= 0,ls=0.0,diis     4    -76.4266291912 -7.42D-04  1.63D-04  1.39D-04    85.4
+ d= 0,ls=0.0,diis     5    -76.4266407148 -1.15D-05  4.63D-05  9.53D-07    85.8
+ d= 0,ls=0.0,diis     6    -76.4266409109 -1.96D-07  7.97D-06  3.51D-08    86.2
+ d= 0,ls=0.0,diis     7    -76.4266409173 -6.41D-09  9.84D-07  5.81D-10    86.5
+ d= 0,ls=0.0,diis     8    -76.4266409174 -1.34D-10  6.35D-08  6.38D-12    86.9
 
 
-         Total DFT energy =      -76.426640917404
-      One electron energy =     -123.079168361032
-           Coulomb energy =       46.757964368814
-    Exchange-Corr. energy =       -9.295409306147
- Nuclear repulsion energy =        9.189972380962
+         Total DFT energy =      -76.426640917399
+      One electron energy =     -123.079168360825
+           Coulomb energy =       46.757964368659
+    Exchange-Corr. energy =       -9.295409306120
+ Nuclear repulsion energy =        9.189972380887
 
  Numeric. integr. density =       10.000000015086
 
-     Total iterative time =      3.1s
+     Total iterative time =      2.9s
 
 
 
@@ -80286,9 +61593,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.906226272990          -1.003859873822           0.000000000000
-          -1.003859873822           5.621192779381           0.000000000000
-           0.000000000000           0.000000000000           2.131223988778
+           4.906226274308          -1.003859874184           0.000000000000
+          -1.003859874184           5.621192778380           0.000000000000
+           0.000000000000           0.000000000000           2.131223988682
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -80386,12 +61693,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80404,12 +61705,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80428,12 +61723,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80446,15 +61735,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80479,24 +61759,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80521,12 +61783,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80551,12 +61807,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80581,12 +61831,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80599,12 +61843,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80617,12 +61855,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80635,12 +61867,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80665,39 +61891,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80710,36 +61915,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80836,12 +62023,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80854,12 +62035,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80872,12 +62047,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80914,12 +62083,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80944,12 +62107,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80968,12 +62125,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -80986,12 +62137,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81006,15 +62151,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -81028,54 +62164,21 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81104,32 +62207,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -81148,14 +62227,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -81170,7 +62249,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -81185,7 +62264,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -81194,12 +62273,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -81216,13 +62295,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111554  -2.636844   0.000000    0.000176   0.000130   0.000000
    5 H      -0.780071  -3.265802  -1.443174   -0.000091  -0.000085  -0.001213
    6 H      -0.780071  -3.265802   1.443174   -0.000091  -0.000085   0.001213
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.79   |
+                 |  CPU   |       0.01   |       0.93   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.93   |
                  ----------------------------------------
 
 
@@ -81236,18 +62315,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.111554  -2.636844   0.000000    0.000021   0.000052   0.000000
    5 H      -0.780071  -3.265802  -1.443174   -0.000005   0.000025  -0.000008
    6 H      -0.780071  -3.265802   1.443174   -0.000005   0.000025   0.000008
- 
- 
 
-             BSSE error =       0.000226590662
-  Supermolecular energy =    -152.860113458128
-       Corrected energy =    -152.859886867466
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000115463259
+  Supermolecular energy =    -152.860113458154
+       Corrected energy =    -152.859997994895
+
+  no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -152.85988687  0.0D+00  0.00010  0.00003  0.00000  0.00000     87.6
+@    0    -152.85999799  0.0D+00  0.00010  0.00003  0.00000  0.00000     88.8
                                                                     
 
 
@@ -81256,7 +62335,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576   -0.00000
@@ -81272,38 +62351,26 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.29469   -0.00001
    12 Torsion                  1     3     4     6         -58.29469    0.00001
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -81314,14 +62381,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -81341,12 +62401,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81364,11 +62418,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -81404,24 +62453,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -81431,12 +62468,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81455,18 +62486,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81491,29 +62510,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81531,7 +62527,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -81563,30 +62558,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81713,13 +62684,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81750,18 +62714,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81771,7 +62723,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -81791,17 +62743,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -81812,13 +62753,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81861,12 +62798,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81884,8 +62815,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -81893,34 +62822,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81969,12 +62870,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -81997,21 +62892,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -82043,26 +62923,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -82074,8 +62939,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -82091,21 +62954,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -82124,8 +62977,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -82146,12 +62997,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -82170,14 +63021,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -82190,7 +63041,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -82205,7 +63056,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -82221,63 +63072,63 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     87.8
-   Time prior to 1st pass:     87.8
+
+   Time after variat. SCF:     89.0
+   Time prior to 1st pass:     89.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545423
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601090999 -1.89D+02  5.65D-05  3.28D-05    88.1
- d= 0,ls=0.0,diis     2   -152.8601126538 -3.55D-06  1.80D-05  3.06D-06    88.4
- d= 0,ls=0.0,diis     3   -152.8601126526  1.15D-09  5.39D-06  3.51D-06    88.8
- d= 0,ls=0.0,diis     4   -152.8601129411 -2.88D-07  1.56D-06  5.49D-09    89.1
- d= 0,ls=0.0,diis     5   -152.8601129422 -1.12D-09  4.23D-07  4.55D-10    89.4
- d= 0,ls=0.0,diis     6   -152.8601129423 -6.42D-11  1.14D-07  8.27D-12    89.7
+ d= 0,ls=0.0,diis     1   -152.8601090999 -1.89D+02  5.65D-05  3.28D-05    89.3
+ d= 0,ls=0.0,diis     2   -152.8601126538 -3.55D-06  1.80D-05  3.06D-06    89.7
+ d= 0,ls=0.0,diis     3   -152.8601126527  1.15D-09  5.39D-06  3.51D-06    90.0
+ d= 0,ls=0.0,diis     4   -152.8601129412 -2.88D-07  1.56D-06  5.49D-09    90.3
+ d= 0,ls=0.0,diis     5   -152.8601129423 -1.12D-09  4.23D-07  4.55D-10    90.7
+ d= 0,ls=0.0,diis     6   -152.8601129423 -6.36D-11  1.14D-07  8.27D-12    91.0
 
 
-         Total DFT energy =     -152.860112942290
-      One electron energy =     -282.495836994441
-           Coulomb energy =      111.695083840231
-    Exchange-Corr. energy =      -18.599458940990
- Nuclear repulsion energy =       36.540099152911
+         Total DFT energy =     -152.860112942345
+      One electron energy =     -282.495836988580
+           Coulomb energy =      111.695083837163
+    Exchange-Corr. energy =      -18.599458941066
+ Nuclear repulsion energy =       36.540099150138
 
  Numeric. integr. density =       19.999999999499
 
      Total iterative time =      2.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -82285,28 +63136,28 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.688205413621          -0.522234229063           0.000000000000
-          -0.522234229063           8.261863310963           0.000000000000
-           0.000000000000           0.000000000000         284.554927290459
- 
- 
+         284.688205535065          -0.522234278068           0.000000000000
+          -0.522234278068           8.261863306932           0.000000000000
+           0.000000000000           0.000000000000         284.554927411167
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06521007     1.52835560     0.00000000
     2 H                    1.0000     0.81534088     1.89997909     0.00000000
-    3 H                    1.0000     0.05766843     0.57208693     0.00000000
- 
+    3 H                    1.0000     0.05766843     0.57208694     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -82315,26 +63166,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05801134    -1.39678253     0.00000000
     2 H                    1.0000    -0.41255316    -1.73151161    -0.76364694
     3 H                    1.0000    -0.41255316    -1.73151161     0.76364694
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -82343,24 +63194,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -82380,12 +63219,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82428,14 +63261,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82484,33 +63309,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82546,12 +63350,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -82576,37 +63374,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -82638,12 +63405,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82662,12 +63423,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82698,14 +63453,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82760,12 +63507,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82796,29 +63537,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82848,11 +63572,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -82872,12 +63591,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82950,12 +63663,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -82995,30 +63702,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -83040,12 +63723,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83055,14 +63732,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -83080,17 +63749,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -83098,10 +63756,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -83110,18 +63764,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -83129,13 +63771,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83148,12 +63783,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83166,12 +63795,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83202,7 +63825,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -83221,14 +63844,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -83241,7 +63864,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -83256,7 +63879,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -83272,31 +63895,31 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:     89.9
-   Time prior to 1st pass:     89.9
+   Time after variat. SCF:     91.2
+   Time prior to 1st pass:     91.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545413
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264755866 -8.56D+01  2.41D-05  1.24D-05    90.1
- d= 0,ls=0.0,diis     2    -76.4264769414 -1.35D-06  4.03D-06  1.69D-07    90.2
- d= 0,ls=0.0,diis     3    -76.4264769685 -2.71D-08  1.16D-06  1.19D-08    90.3
- d= 0,ls=0.0,diis     4    -76.4264769693 -8.15D-10  4.23D-07  6.37D-09    90.4
+ d= 0,ls=0.0,diis     1    -76.4264755866 -8.56D+01  2.41D-05  1.24D-05    91.3
+ d= 0,ls=0.0,diis     2    -76.4264769414 -1.35D-06  4.03D-06  1.69D-07    91.5
+ d= 0,ls=0.0,diis     3    -76.4264769685 -2.71D-08  1.16D-06  1.19D-08    91.6
+ d= 0,ls=0.0,diis     4    -76.4264769694 -8.15D-10  4.23D-07  6.37D-09    91.7
 
 
-         Total DFT energy =      -76.426476969311
-      One electron energy =     -123.035620957891
-           Coulomb energy =       46.735322821193
-    Exchange-Corr. energy =       -9.292603945567
- Nuclear repulsion energy =        9.166425112953
+         Total DFT energy =      -76.426476969353
+      One electron energy =     -123.035620957960
+           Coulomb energy =       46.735322821247
+    Exchange-Corr. energy =       -9.292603945572
+ Nuclear repulsion energy =        9.166425112932
 
  Numeric. integr. density =       10.000000013629
 
@@ -83310,38 +63933,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.719311802177          -0.872960976613           0.000000000000
-          -0.872960976613           2.642129583382           0.000000000000
-           0.000000000000           0.000000000000           6.361441385559
- 
+           3.719311798678          -0.872960978872           0.000000000000
+          -0.872960978872           2.642129586910           0.000000000000
+           0.000000000000           0.000000000000           6.361441385589
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -83373,18 +63972,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83409,42 +63996,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83469,30 +64020,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83541,37 +64068,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83581,7 +64083,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -83596,12 +64098,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83614,17 +64110,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83637,12 +64122,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83697,18 +64176,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83718,11 +64185,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -83734,8 +64196,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -83748,12 +64208,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -83768,20 +64227,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -83789,20 +64239,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -83813,12 +64251,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83849,12 +64281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83878,10 +64304,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -83916,13 +64338,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83947,12 +64365,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -83977,26 +64389,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -84098,11 +64496,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -84120,13 +64515,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -84171,7 +64566,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -84190,14 +64585,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -84212,7 +64607,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -84227,7 +64622,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -84243,32 +64638,32 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:     90.5
-   Time prior to 1st pass:     90.5
+   Time after variat. SCF:     91.8
+   Time prior to 1st pass:     91.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545413
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265901856 -8.56D+01  4.92D-05  1.69D-05    90.9
- d= 0,ls=0.0,diis     2    -76.4265917438 -1.56D-06  9.66D-06  1.46D-06    91.3
- d= 0,ls=0.0,diis     3    -76.4265917460 -2.23D-09  4.76D-06  1.63D-06    91.7
- d= 0,ls=0.0,diis     4    -76.4265918782 -1.32D-07  8.18D-07  2.12D-09    92.0
- d= 0,ls=0.0,diis     5    -76.4265918786 -3.56D-10  1.55D-07  1.87D-10    92.4
+ d= 0,ls=0.0,diis     1    -76.4265901857 -8.56D+01  4.92D-05  1.69D-05    92.2
+ d= 0,ls=0.0,diis     2    -76.4265917438 -1.56D-06  9.66D-06  1.46D-06    92.6
+ d= 0,ls=0.0,diis     3    -76.4265917460 -2.23D-09  4.76D-06  1.63D-06    92.9
+ d= 0,ls=0.0,diis     4    -76.4265918782 -1.32D-07  8.18D-07  2.12D-09    93.3
+ d= 0,ls=0.0,diis     5    -76.4265918786 -3.56D-10  1.55D-07  1.87D-10    93.7
 
 
-         Total DFT energy =      -76.426591878558
-      One electron energy =     -123.037260773797
-           Coulomb energy =       46.737183863309
-    Exchange-Corr. energy =       -9.292940081023
- Nuclear repulsion energy =        9.166425112953
+         Total DFT energy =      -76.426591878601
+      One electron energy =     -123.037260773771
+           Coulomb energy =       46.737183863254
+    Exchange-Corr. energy =       -9.292940081015
+ Nuclear repulsion energy =        9.166425112932
 
  Numeric. integr. density =       10.000000014628
 
@@ -84282,26 +64677,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.719311802177          -0.872960976613           0.000000000000
-          -0.872960976613           2.642129583382           0.000000000000
-           0.000000000000           0.000000000000           6.361441385559
- 
+           3.719311798678          -0.872960978872           0.000000000000
+          -0.872960978872           2.642129586910           0.000000000000
+           0.000000000000           0.000000000000           6.361441385589
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -84345,119 +64728,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -84477,18 +64752,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -84502,12 +64765,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -84525,12 +64782,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -84561,24 +64812,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -84609,12 +64842,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -84648,18 +64875,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -84717,26 +64932,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -84776,8 +64971,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -84799,20 +64992,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85101,12 +65280,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85125,12 +65298,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -85143,7 +65310,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -85162,14 +65329,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -85182,7 +65349,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -85197,7 +65364,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -85213,65 +65380,53 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:     92.5
-   Time prior to 1st pass:     92.5
+   Time after variat. SCF:     93.8
+   Time prior to 1st pass:     93.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545413
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265285992 -8.56D+01  3.40D-05  1.31D-05    92.7
- d= 0,ls=0.0,diis     2    -76.4265299480 -1.35D-06  4.14D-06  2.19D-07    92.8
- d= 0,ls=0.0,diis     3    -76.4265299783 -3.03D-08  1.98D-06  7.10D-09    92.9
- d= 0,ls=0.0,diis     4    -76.4265299797 -1.39D-09  7.75D-07  7.44D-10    93.0
- d= 0,ls=0.0,diis     5    -76.4265299798 -1.20D-10  2.01D-07  1.80D-11    93.1
+ d= 0,ls=0.0,diis     1    -76.4265285992 -8.56D+01  3.40D-05  1.31D-05    93.9
+ d= 0,ls=0.0,diis     2    -76.4265299480 -1.35D-06  4.14D-06  2.19D-07    94.0
+ d= 0,ls=0.0,diis     3    -76.4265299783 -3.03D-08  1.98D-06  7.10D-09    94.1
+ d= 0,ls=0.0,diis     4    -76.4265299797 -1.39D-09  7.75D-07  7.44D-10    94.2
+ d= 0,ls=0.0,diis     5    -76.4265299798 -1.21D-10  2.01D-07  1.80D-11    94.3
 
 
-         Total DFT energy =      -76.426529979813
-      One electron energy =     -123.077595691397
-           Coulomb energy =       46.756170204983
-    Exchange-Corr. energy =       -9.295077897490
- Nuclear repulsion energy =        9.189973404091
+         Total DFT energy =      -76.426529979827
+      One electron energy =     -123.077595692868
+           Coulomb energy =       46.756170205256
+    Exchange-Corr. energy =       -9.295077897514
+ Nuclear repulsion energy =        9.189973405299
 
  Numeric. integr. density =       10.000000014522
 
-     Total iterative time =      0.6s
+     Total iterative time =      0.5s
 
 
 
  center of mass
  --------------
- x =   0.01010657 y =  -2.71032760 z =   0.00000000
+ x =   0.01010656 y =  -2.71032760 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.913803608648          -1.006885257792           0.000000000000
-          -1.006885257792           5.613057124165           0.000000000000
-           0.000000000000           0.000000000000           2.131719298688
- 
+           4.913803612422          -1.006885259658           0.000000000000
+          -1.006885259658           5.613057117049           0.000000000000
+           0.000000000000           0.000000000000           2.131719298641
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -85279,10 +65434,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85291,43 +65442,15 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -85352,10 +65475,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -85387,12 +65506,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85401,9 +65514,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -85453,36 +65563,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85500,39 +65580,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -85639,12 +65686,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85663,10 +65704,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85678,8 +65715,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -85711,12 +65746,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85741,12 +65770,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85783,12 +65806,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85849,12 +65866,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85915,12 +65926,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85951,18 +65956,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -85981,18 +65974,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86005,12 +65986,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86023,23 +65998,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86076,25 +66034,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86113,7 +66052,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -86132,14 +66071,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -86154,7 +66093,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -86169,7 +66108,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -86185,135 +66124,123 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:     93.2
-   Time prior to 1st pass:     93.2
+   Time after variat. SCF:     94.5
+   Time prior to 1st pass:     94.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545413
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266385357 -8.56D+01  3.61D-05  1.47D-05    93.7
- d= 0,ls=0.0,diis     2    -76.4266404305 -1.89D-06  1.53D-05  1.56D-06    94.0
- d= 0,ls=0.0,diis     3    -76.4266404548 -2.42D-08  4.32D-06  1.50D-06    94.4
- d= 0,ls=0.0,diis     4    -76.4266405789 -1.24D-07  1.11D-06  6.67D-09    94.8
- d= 0,ls=0.0,diis     5    -76.4266405801 -1.18D-09  4.37D-07  4.69D-10    95.2
- d= 0,ls=0.0,diis     6    -76.4266405802 -8.64D-11  1.09D-07  5.61D-12    95.6
+ d= 0,ls=0.0,diis     1    -76.4266385357 -8.56D+01  3.61D-05  1.47D-05    94.9
+ d= 0,ls=0.0,diis     2    -76.4266404306 -1.89D-06  1.53D-05  1.56D-06    95.3
+ d= 0,ls=0.0,diis     3    -76.4266404548 -2.42D-08  4.32D-06  1.50D-06    95.7
+ d= 0,ls=0.0,diis     4    -76.4266405789 -1.24D-07  1.11D-06  6.67D-09    96.1
+ d= 0,ls=0.0,diis     5    -76.4266405801 -1.18D-09  4.37D-07  4.69D-10    96.5
+ d= 0,ls=0.0,diis     6    -76.4266405802 -8.64D-11  1.09D-07  5.61D-12    96.8
 
 
-         Total DFT energy =      -76.426640580186
-      One electron energy =     -123.079127880355
-           Coulomb energy =       46.757918571607
-    Exchange-Corr. energy =       -9.295404675529
- Nuclear repulsion energy =        9.189973404091
+         Total DFT energy =      -76.426640580199
+      One electron energy =     -123.079127882397
+           Coulomb energy =       46.757918572533
+    Exchange-Corr. energy =       -9.295404675633
+ Nuclear repulsion energy =        9.189973405299
 
  Numeric. integr. density =       10.000000015039
 
-     Total iterative time =      2.3s
+     Total iterative time =      2.4s
 
 
 
  center of mass
  --------------
- x =   0.01010657 y =  -2.71032760 z =   0.00000000
+ x =   0.01010656 y =  -2.71032760 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.913803608648          -1.006885257792           0.000000000000
-          -1.006885257792           5.613057124165           0.000000000000
-           0.000000000000           0.000000000000           2.131719298688
+           4.913803612422          -1.006885259658           0.000000000000
+          -1.006885259658           5.613057117049           0.000000000000
+           0.000000000000           0.000000000000           2.131719298641
 
-             BSSE error =       0.000225509619
-  Supermolecular energy =    -152.860112942290
-       Corrected energy =    -152.859887432671
+             BSSE error =       0.000114909248
+  Supermolecular energy =    -152.860112942345
+       Corrected energy =    -152.859998033097
 
  Line search: 
-     step= 1.00 grad=-1.1D-06 hess= 5.2D-07 energy=   -152.859887 mode=accept  
- new step= 1.00                   predicted energy=   -152.859887
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 1.00 grad=-1.1D-06 hess= 1.0D-06 energy=   -152.859998 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   1
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06521007     1.52835560     0.00000000
     2 H                    1.0000     0.81534088     1.89997909     0.00000000
-    3 H                    1.0000     0.05766843     0.57208693     0.00000000
+    3 H                    1.0000     0.05766843     0.57208694     0.00000000
     4 O                    8.0000     0.05801134    -1.39678253     0.00000000
     5 H                    1.0000    -0.41255316    -1.73151161    -0.76364694
     6 H                    1.0000    -0.41255316    -1.73151161     0.76364694
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5400991529
+
+ Effective nuclear repulsion energy (a.u.)      36.5400991501
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0183054660     0.1164587991     0.0000000000
- 
+    -0.0183054690     0.1164588188     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86323,9 +66250,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86338,15 +66262,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -86393,28 +66308,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86444,8 +66337,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86468,23 +66359,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86508,10 +66391,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86531,21 +66410,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -86572,23 +66440,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86613,12 +66464,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86664,14 +66509,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86701,7 +66539,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -86734,12 +66572,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86763,13 +66595,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86781,11 +66606,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -86800,12 +66620,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86816,7 +66630,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86829,11 +66642,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -86847,7 +66655,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -86873,12 +66680,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86891,24 +66692,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
 
@@ -86945,30 +66728,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -86987,12 +66752,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87017,18 +66776,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87041,41 +66788,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87083,12 +66806,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87098,7 +66815,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -87113,12 +66830,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87156,12 +66867,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -87180,14 +66891,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -87200,7 +66911,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -87215,7 +66926,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -87231,59 +66942,59 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:     95.8
-   Time prior to 1st pass:     95.8
+
+   Time after variat. SCF:     97.1
+   Time prior to 1st pass:     97.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545413
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601129423 -1.89D+02  1.71D-08  7.73D-13    96.2
- d= 0,ls=0.0,diis     2   -152.8601129423  1.06D-11  4.64D-09  8.92D-13    96.5
+ d= 0,ls=0.0,diis     1   -152.8601129424 -1.89D+02  1.71D-08  7.73D-13    97.5
+ d= 0,ls=0.0,diis     2   -152.8601129423  7.39D-12  4.63D-09  8.92D-13    97.8
 
 
-         Total DFT energy =     -152.860112942293
-      One electron energy =     -282.495835040318
-           Coulomb energy =      111.695081680853
-    Exchange-Corr. energy =      -18.599458735738
- Nuclear repulsion energy =       36.540099152911
+         Total DFT energy =     -152.860112942348
+      One electron energy =     -282.495835034437
+           Coulomb energy =      111.695081677762
+    Exchange-Corr. energy =      -18.599458735811
+ Nuclear repulsion energy =       36.540099150138
 
  Numeric. integr. density =       19.999999999499
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -87291,9 +67002,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.688205413621          -0.522234229063           0.000000000000
-          -0.522234229063           8.261863310963           0.000000000000
-           0.000000000000           0.000000000000         284.554927290459
+         284.688205535065          -0.522234278068           0.000000000000
+          -0.522234278068           8.261863306932           0.000000000000
+           0.000000000000           0.000000000000         284.554927411167
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87313,30 +67024,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87353,21 +67040,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87379,26 +67053,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87411,21 +67065,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87437,11 +67076,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -87468,12 +67102,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87504,26 +67132,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87542,26 +67150,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87573,15 +67161,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87595,12 +67174,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87612,10 +67185,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87626,8 +67195,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -87649,12 +67216,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87664,7 +67225,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -87676,18 +67237,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -87697,18 +67246,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87721,18 +67258,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87757,12 +67282,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87817,17 +67336,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87839,7 +67347,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87850,7 +67357,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -87889,30 +67396,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -87920,10 +67408,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -87989,7 +67473,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -88134,7 +67617,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -88153,14 +67636,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -88173,7 +67656,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -88188,7 +67671,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -88197,12 +67680,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -88220,7 +67703,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.109626  -2.639536   0.000000    0.000028  -0.000081   0.000000
    5 H      -0.779612  -3.272082  -1.443083   -0.000014  -0.000014   0.000004
    6 H      -0.779612  -3.272082   1.443083   -0.000014  -0.000014  -0.000004
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -88228,25 +67711,25 @@ m value: 0  standard basis set name: "aug-pc-2"
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06521007     1.52835560     0.00000000
     2 H                    1.0000     0.81534088     1.89997909     0.00000000
-    3 H                    1.0000     0.05766843     0.57208693     0.00000000
- 
+    3 H                    1.0000     0.05766843     0.57208694     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -88255,26 +67738,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05801134    -1.39678253     0.00000000
     2 H                    1.0000    -0.41255316    -1.73151161    -0.76364694
     3 H                    1.0000    -0.41255316    -1.73151161     0.76364694
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -88283,34 +67766,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -88330,19 +67791,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -88351,16 +67804,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -88374,22 +67817,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88401,12 +67834,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -88415,11 +67847,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88438,13 +67865,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88456,19 +67876,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -88476,27 +67883,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88506,7 +67898,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -88520,19 +67912,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -88546,17 +67929,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88572,8 +67944,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -88589,19 +67959,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88614,8 +67971,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88676,12 +68031,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88711,10 +68060,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -88752,12 +68097,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88767,13 +68106,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88805,6 +68140,8 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -88826,12 +68163,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88856,8 +68187,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88900,20 +68229,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88924,16 +68239,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -88954,13 +68259,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -88973,28 +68271,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89006,12 +68288,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89024,8 +68300,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89050,17 +68324,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89068,19 +68331,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89091,13 +68346,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -89142,7 +68397,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -89161,14 +68416,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -89181,7 +68436,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -89196,7 +68451,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -89212,29 +68467,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:     98.2
-   Time prior to 1st pass:     98.2
+   Time after variat. SCF:     99.5
+   Time prior to 1st pass:     99.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545413
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264769698 -8.56D+01  1.21D-07  2.15D-10    98.3
- d= 0,ls=0.0,diis     2    -76.4264769698 -3.87D-12  6.62D-08  1.90D-10    98.4
+ d= 0,ls=0.0,diis     1    -76.4264769699 -8.56D+01  1.21D-07  2.15D-10    99.6
+ d= 0,ls=0.0,diis     2    -76.4264769699 -4.21D-12  6.62D-08  1.90D-10    99.7
 
 
-         Total DFT energy =      -76.426476969834
-      One electron energy =     -123.035486914487
-           Coulomb energy =       46.735170205167
-    Exchange-Corr. energy =       -9.292585373468
- Nuclear repulsion energy =        9.166425112953
+         Total DFT energy =      -76.426476969876
+      One electron energy =     -123.035486914485
+           Coulomb energy =       46.735170205139
+    Exchange-Corr. energy =       -9.292585373463
+ Nuclear repulsion energy =        9.166425112932
 
  Numeric. integr. density =       10.000000013629
 
@@ -89248,9 +68503,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.719311802177          -0.872960976613           0.000000000000
-          -0.872960976613           2.642129583382           0.000000000000
-           0.000000000000           0.000000000000           6.361441385559
+           3.719311798678          -0.872960978872           0.000000000000
+          -0.872960978872           2.642129586910           0.000000000000
+           0.000000000000           0.000000000000           6.361441385589
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89261,8 +68516,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89282,23 +68535,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89330,24 +68571,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89360,47 +68583,22 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -89408,17 +68606,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89438,24 +68625,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89468,24 +68637,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89509,10 +68660,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -89576,18 +68723,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89624,18 +68759,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89678,18 +68801,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89714,12 +68825,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89740,13 +68845,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -89832,14 +68930,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89858,21 +68948,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89891,15 +68966,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -89911,15 +68977,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -89948,12 +69005,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90002,12 +69053,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90038,11 +69083,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90054,19 +69094,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -90091,7 +69118,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -90110,14 +69137,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -90130,7 +69157,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -90145,7 +69172,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -90154,12 +69181,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -90173,31 +69200,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O      -0.123229   2.888173   0.000000    0.000408   0.007886  -0.000000
    2 H       1.540771   3.590440   0.000000   -0.001011   0.000020  -0.000000
    3 H       0.108978   1.081088   0.000000    0.000602  -0.007906   0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -90230,16 +69245,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -90259,12 +69264,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90277,12 +69276,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90324,14 +69317,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -90361,17 +69346,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90438,12 +69412,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90468,71 +69436,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90569,12 +69472,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90587,14 +69484,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90607,12 +69496,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90661,12 +69544,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90679,12 +69556,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90709,16 +69580,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90790,14 +69651,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -90812,10 +69665,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -90828,14 +69677,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -90847,8 +69688,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90873,12 +69712,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90897,17 +69730,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -90925,16 +69747,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -90989,7 +69801,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -90997,12 +69808,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -91015,12 +69820,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -91039,7 +69838,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -91058,14 +69857,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -91080,7 +69879,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -91095,7 +69894,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -91111,29 +69910,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:     98.9
-   Time prior to 1st pass:     98.9
+   Time after variat. SCF:    100.2
+   Time prior to 1st pass:    100.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545413
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265918786 -8.56D+01  4.22D-08  1.81D-12    99.3
- d= 0,ls=0.0,diis     2    -76.4265918786 -5.68D-13  8.90D-09  4.77D-13    99.7
+ d= 0,ls=0.0,diis     1    -76.4265918786 -8.56D+01  4.22D-08  1.81D-12   100.5
+ d= 0,ls=0.0,diis     2    -76.4265918786 -1.99D-13  8.90D-09  4.77D-13   100.9
 
 
-         Total DFT energy =      -76.426591878577
-      One electron energy =     -123.037259779148
-           Coulomb energy =       46.737182853996
-    Exchange-Corr. energy =       -9.292940066379
- Nuclear repulsion energy =        9.166425112953
+         Total DFT energy =      -76.426591878620
+      One electron energy =     -123.037259779125
+           Coulomb energy =       46.737182853944
+    Exchange-Corr. energy =       -9.292940066371
+ Nuclear repulsion energy =        9.166425112932
 
  Numeric. integr. density =       10.000000014628
 
@@ -91147,9 +69946,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.719311802177          -0.872960976613           0.000000000000
-          -0.872960976613           2.642129583382           0.000000000000
-           0.000000000000           0.000000000000           6.361441385559
+           3.719311798678          -0.872960978872           0.000000000000
+          -0.872960978872           2.642129586910           0.000000000000
+           0.000000000000           0.000000000000           6.361441385589
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -91229,18 +70028,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -91361,51 +70148,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -91507,9 +70249,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -91589,12 +70328,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -91788,10 +70521,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -91805,20 +70534,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -91830,24 +70545,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -91864,133 +70561,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -92009,14 +70580,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -92031,7 +70602,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -92046,7 +70617,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -92055,12 +70626,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -92077,31 +70648,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 bqO     0.109626  -2.639536   0.000000   -0.000004  -0.000053   0.000000
    5 bqH    -0.779612  -3.272082  -1.443083    0.000000  -0.000004   0.000001
    6 bqH    -0.779612  -3.272082   1.443083    0.000000  -0.000004  -0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.77   |
+                 |  CPU   |       0.01   |       0.91   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.77   |
+                 |  WALL  |       0.01   |       0.91   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92121,12 +70680,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92143,13 +70696,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92187,24 +70733,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92217,20 +70751,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92252,23 +70772,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92277,23 +70788,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92309,15 +70809,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -92326,10 +70823,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92385,12 +70878,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92403,23 +70890,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92433,35 +70908,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92478,7 +70935,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92493,12 +70950,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92511,15 +70962,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92532,10 +70974,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92553,9 +70991,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92575,12 +71010,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92594,24 +71027,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92631,18 +71046,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92655,12 +71058,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92670,7 +71067,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92679,22 +71076,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92705,7 +71091,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92719,18 +71105,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92749,12 +71128,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92769,12 +71142,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92799,12 +71166,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92814,7 +71175,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92823,10 +71184,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -92836,6 +71193,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92860,16 +71219,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -92892,13 +71241,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92922,7 +71265,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -92943,7 +71286,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -92962,14 +71305,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -92982,7 +71325,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -92997,7 +71340,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -93013,29 +71356,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    101.5
-   Time prior to 1st pass:    101.5
+   Time after variat. SCF:    102.8
+   Time prior to 1st pass:    102.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545413
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265299798 -8.56D+01  5.28D-08  1.50D-11   101.6
- d= 0,ls=0.0,diis     2    -76.4265299798  2.98D-13  2.06D-08  2.40D-11   101.7
+ d= 0,ls=0.0,diis     1    -76.4265299798 -8.56D+01  5.28D-08  1.50D-11   102.9
+ d= 0,ls=0.0,diis     2    -76.4265299798  6.82D-13  2.06D-08  2.40D-11   103.0
 
 
-         Total DFT energy =      -76.426529979817
-      One electron energy =     -123.077591106593
-           Coulomb energy =       46.756164985767
-    Exchange-Corr. energy =       -9.295077263082
- Nuclear repulsion energy =        9.189973404091
+         Total DFT energy =      -76.426529979830
+      One electron energy =     -123.077591107958
+           Coulomb energy =       46.756164985920
+    Exchange-Corr. energy =       -9.295077263090
+ Nuclear repulsion energy =        9.189973405299
 
  Numeric. integr. density =       10.000000014522
 
@@ -93045,13 +71388,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.01010657 y =  -2.71032760 z =   0.00000000
+ x =   0.01010656 y =  -2.71032760 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.913803608648          -1.006885257792           0.000000000000
-          -1.006885257792           5.613057124165           0.000000000000
-           0.000000000000           0.000000000000           2.131719298688
+           4.913803612422          -1.006885259658           0.000000000000
+          -1.006885259658           5.613057117049           0.000000000000
+           0.000000000000           0.000000000000           2.131719298641
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -93071,16 +71414,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93093,32 +71426,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93189,7 +71502,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -93208,11 +71520,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -93335,12 +71642,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93389,12 +71690,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93443,24 +71738,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93473,24 +71756,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93503,12 +71774,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93521,12 +71786,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93539,24 +71798,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93567,13 +71814,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -93581,42 +71821,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -93685,40 +71894,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93731,12 +71912,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93749,16 +71924,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93782,26 +71947,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -93815,20 +71960,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -93854,10 +71991,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -93875,24 +72008,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -93911,14 +72026,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -93931,7 +72046,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -93946,7 +72061,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -93955,12 +72070,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -93974,149 +72089,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O       0.109626  -2.639536   0.000000    0.000203   0.000144   0.000000
    2 H      -0.779612  -3.272082  -1.443083   -0.000101  -0.000072  -0.001209
    3 H      -0.779612  -3.272082   1.443083   -0.000101  -0.000072   0.001209
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -94199,14 +72184,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -94438,12 +72415,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -94606,15 +72577,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -94663,22 +72625,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -94721,53 +72667,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -94786,12 +72685,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -94822,12 +72715,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -94840,7 +72727,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -94859,14 +72746,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -94881,7 +72768,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -94896,7 +72783,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -94912,29 +72799,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    102.2
-   Time prior to 1st pass:    102.2
+   Time after variat. SCF:    103.5
+   Time prior to 1st pass:    103.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545413
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266405802 -8.56D+01  1.30D-08  1.47D-13   102.6
- d= 0,ls=0.0,diis     2    -76.4266405802  9.95D-14  3.15D-09  3.42D-14   103.0
+ d= 0,ls=0.0,diis     1    -76.4266405802 -8.56D+01  1.30D-08  1.47D-13   103.9
+ d= 0,ls=0.0,diis     2    -76.4266405802  5.68D-14  3.15D-09  3.42D-14   104.3
 
 
-         Total DFT energy =      -76.426640580188
-      One electron energy =     -123.079128551585
-           Coulomb energy =       46.757919326726
-    Exchange-Corr. energy =       -9.295404759421
- Nuclear repulsion energy =        9.189973404091
+         Total DFT energy =      -76.426640580202
+      One electron energy =     -123.079128553629
+           Coulomb energy =       46.757919327653
+    Exchange-Corr. energy =       -9.295404759525
+ Nuclear repulsion energy =        9.189973405299
 
  Numeric. integr. density =       10.000000015039
 
@@ -94944,26 +72831,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.01010657 y =  -2.71032760 z =   0.00000000
+ x =   0.01010656 y =  -2.71032760 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.913803608648          -1.006885257792           0.000000000000
-          -1.006885257792           5.613057124165           0.000000000000
-           0.000000000000           0.000000000000           2.131719298688
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+           4.913803612422          -1.006885259658           0.000000000000
+          -1.006885259658           5.613057117049           0.000000000000
+           0.000000000000           0.000000000000           2.131719298641
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -94971,11 +72845,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -94994,18 +72863,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95024,20 +72881,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95056,43 +72899,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95135,38 +72941,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -95174,26 +72953,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95236,16 +72995,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95300,12 +73049,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95348,22 +73091,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95429,8 +73156,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -95468,12 +73193,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95642,12 +73361,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95658,13 +73371,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -95677,24 +73383,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95731,26 +73421,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95769,12 +73439,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95786,12 +73450,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -95810,14 +73469,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -95832,7 +73491,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -95847,7 +73506,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -95856,12 +73515,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -95878,13 +73537,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.109626  -2.639536   0.000000    0.000192   0.000143   0.000000
    5 H      -0.779612  -3.272082  -1.443083   -0.000099  -0.000092  -0.001202
    6 H      -0.779612  -3.272082   1.443083   -0.000099  -0.000092   0.001202
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.79   |
+                 |  CPU   |       0.01   |       0.93   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.93   |
                  ----------------------------------------
 
 
@@ -95898,18 +73557,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.109626  -2.639536   0.000000    0.000043  -0.000027   0.000000
    5 H      -0.779612  -3.272082  -1.443083   -0.000016   0.000010  -0.000005
    6 H      -0.779612  -3.272082   1.443083   -0.000016   0.000010   0.000005
- 
- 
 
-             BSSE error =       0.000225509114
-  Supermolecular energy =    -152.860112942293
-       Corrected energy =    -152.859887433178
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114908744
+  Supermolecular energy =    -152.860112942348
+       Corrected energy =    -152.859998033604
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -152.85988743 -5.7D-07  0.00001  0.00001  0.00333  0.00663    104.7
+@    1    -152.85999803 -3.9D-08  0.00001  0.00001  0.00333  0.00663    106.1
                                      ok       ok                    
 
 
@@ -95918,7 +73577,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -95934,37 +73593,26 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.35517   -0.00001
    12 Torsion                  1     3     4     6         -58.35517    0.00001
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -95972,12 +73620,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -95989,7 +73631,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -96057,30 +73698,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96147,12 +73764,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96165,12 +73776,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96213,54 +73818,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96285,20 +73842,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -96311,9 +73859,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -96327,18 +73872,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96351,12 +73884,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96387,12 +73914,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96411,16 +73932,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96433,18 +73944,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96462,8 +73961,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -96477,12 +73974,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96501,14 +73992,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96538,10 +74021,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -96630,18 +74109,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -96657,18 +74124,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96729,12 +74184,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96747,12 +74196,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96765,12 +74208,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96783,12 +74220,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -96808,12 +74239,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -96832,14 +74263,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -96852,7 +74283,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -96867,7 +74298,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -96883,62 +74314,62 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    104.9
-   Time prior to 1st pass:    104.9
+
+   Time after variat. SCF:    106.3
+   Time prior to 1st pass:    106.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545413
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601121088 -1.89D+02  1.85D-05  7.07D-06   105.3
- d= 0,ls=0.0,diis     2   -152.8601128768 -7.68D-07  6.43D-06  3.24D-07   105.6
- d= 0,ls=0.0,diis     3   -152.8601128799 -3.18D-09  2.13D-06  3.76D-07   105.9
- d= 0,ls=0.0,diis     4   -152.8601129106 -3.07D-08  6.34D-07  3.08D-09   106.2
- d= 0,ls=0.0,diis     5   -152.8601129110 -3.72D-10  2.39D-07  1.51D-10   106.6
+ d= 0,ls=0.0,diis     1   -152.8601121088 -1.89D+02  1.85D-05  7.07D-06   106.7
+ d= 0,ls=0.0,diis     2   -152.8601128768 -7.68D-07  6.43D-06  3.24D-07   107.0
+ d= 0,ls=0.0,diis     3   -152.8601128800 -3.18D-09  2.13D-06  3.76D-07   107.4
+ d= 0,ls=0.0,diis     4   -152.8601129106 -3.07D-08  6.34D-07  3.08D-09   107.7
+ d= 0,ls=0.0,diis     5   -152.8601129110 -3.71D-10  2.39D-07  1.51D-10   108.1
 
 
-         Total DFT energy =     -152.860112910998
-      One electron energy =     -282.494890117850
-           Coulomb energy =      111.694655061594
-    Exchange-Corr. energy =      -18.599466801071
- Nuclear repulsion energy =       36.539588946328
+         Total DFT energy =     -152.860112911011
+      One electron energy =     -282.494890117457
+           Coulomb energy =      111.694655061312
+    Exchange-Corr. energy =      -18.599466801016
+ Nuclear repulsion energy =       36.539588946149
 
  Numeric. integr. density =       19.999999999532
 
      Total iterative time =      1.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -96946,28 +74377,28 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.708577136820          -0.561264582735           0.000000000000
-          -0.561264582735           8.259110410581           0.000000000000
-           0.000000000000           0.000000000000         284.572755580835
- 
- 
+         284.708577136067          -0.561264591544           0.000000000000
+          -0.561264591544           8.259110410578           0.000000000000
+           0.000000000000           0.000000000000         284.572755579119
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06509511     1.52891173     0.00000000
     2 H                    1.0000     0.81588833     1.89950877     0.00000000
-    3 H                    1.0000     0.05672269     0.57251054     0.00000000
- 
+    3 H                    1.0000     0.05672268     0.57251054     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -96976,26 +74407,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05762276    -1.39627408     0.00000000
     2 H                    1.0000    -0.41221720    -1.73202054    -0.76363741
     3 H                    1.0000    -0.41221720    -1.73202054     0.76363741
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -97004,12 +74435,30 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -97035,27 +74484,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -97067,119 +74495,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -97293,6 +74608,31 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -97354,6 +74694,192 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -97390,35 +74916,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -97467,36 +74964,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -97533,270 +75000,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -97863,7 +75066,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -97882,14 +75085,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -97902,7 +75105,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -97917,7 +75120,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -97933,35 +75136,35 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    106.8
-   Time prior to 1st pass:    106.8
+   Time after variat. SCF:    108.2
+   Time prior to 1st pass:    108.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545403
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264767764 -8.56D+01  1.09D-05  2.51D-06   106.9
- d= 0,ls=0.0,diis     2    -76.4264770531 -2.77D-07  1.82D-06  3.52D-08   107.0
- d= 0,ls=0.0,diis     3    -76.4264770588 -5.68D-09  5.12D-07  1.25D-09   107.1
- d= 0,ls=0.0,diis     4    -76.4264770589 -1.52D-10  1.33D-07  3.65D-10   107.2
+ d= 0,ls=0.0,diis     1    -76.4264767764 -8.56D+01  1.09D-05  2.51D-06   108.4
+ d= 0,ls=0.0,diis     2    -76.4264770531 -2.77D-07  1.82D-06  3.52D-08   108.5
+ d= 0,ls=0.0,diis     3    -76.4264770588 -5.68D-09  5.12D-07  1.25D-09   108.6
+ d= 0,ls=0.0,diis     4    -76.4264770589 -1.53D-10  1.33D-07  3.65D-10   108.7
 
 
-         Total DFT energy =      -76.426477058924
-      One electron energy =     -123.035525665860
-           Coulomb energy =       46.735189302943
-    Exchange-Corr. energy =       -9.292588207808
- Nuclear repulsion energy =        9.166447511803
+         Total DFT energy =      -76.426477058949
+      One electron energy =     -123.035525665642
+           Coulomb energy =       46.735189302745
+    Exchange-Corr. energy =       -9.292588207780
+ Nuclear repulsion energy =        9.166447511728
 
  Numeric. integr. density =       10.000000013637
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.4s
 
 
 
@@ -97971,32 +75174,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.717208963896          -0.874037438915           0.000000000000
-          -0.874037438915           2.644191148974           0.000000000000
-           0.000000000000           0.000000000000           6.361400112869
- 
+           3.717208962833          -0.874037439782           0.000000000000
+          -0.874037439782           2.644191150150           0.000000000000
+           0.000000000000           0.000000000000           6.361400112983
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98010,53 +75195,23 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98069,11 +75224,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98086,7 +75236,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98094,18 +75243,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98116,22 +75253,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -98142,18 +75267,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98163,11 +75276,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98181,8 +75290,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98220,12 +75327,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98238,12 +75339,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98286,12 +75381,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98304,23 +75393,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98336,7 +75414,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98351,13 +75429,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98370,12 +75441,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98386,30 +75451,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98430,12 +75477,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98445,13 +75486,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98469,6 +75510,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98481,8 +75524,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98499,13 +75540,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98532,14 +75573,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98553,10 +75586,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -98568,12 +75597,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98592,12 +75615,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98616,12 +75633,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98631,16 +75642,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98649,10 +75657,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98665,12 +75669,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98683,15 +75681,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98701,7 +75690,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98721,8 +75710,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98752,12 +75739,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -98778,12 +75759,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -98793,6 +75768,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -98817,8 +75794,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -98832,7 +75807,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -98851,14 +75826,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -98873,7 +75848,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -98888,7 +75863,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -98904,32 +75879,32 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    107.4
-   Time prior to 1st pass:    107.4
+   Time after variat. SCF:    108.8
+   Time prior to 1st pass:    108.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545403
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265916606 -8.56D+01  1.13D-05  2.98D-06   107.8
- d= 0,ls=0.0,diis     2    -76.4265919628 -3.02D-07  3.55D-06  1.24D-07   108.1
- d= 0,ls=0.0,diis     3    -76.4265919639 -1.12D-09  1.38D-06  1.50D-07   108.5
- d= 0,ls=0.0,diis     4    -76.4265919761 -1.21D-08  3.18D-07  6.05D-10   108.9
- d= 0,ls=0.0,diis     5    -76.4265919761 -7.78D-11  6.35D-08  3.41D-11   109.3
+ d= 0,ls=0.0,diis     1    -76.4265916607 -8.56D+01  1.13D-05  2.98D-06   109.2
+ d= 0,ls=0.0,diis     2    -76.4265919628 -3.02D-07  3.55D-06  1.24D-07   109.5
+ d= 0,ls=0.0,diis     3    -76.4265919640 -1.12D-09  1.38D-06  1.50D-07   109.9
+ d= 0,ls=0.0,diis     4    -76.4265919761 -1.21D-08  3.18D-07  6.05D-10   110.3
+ d= 0,ls=0.0,diis     5    -76.4265919762 -7.82D-11  6.35D-08  3.41D-11   110.7
 
 
-         Total DFT energy =      -76.426591976134
-      One electron energy =     -123.037291828689
-           Coulomb energy =       46.737194260493
-    Exchange-Corr. energy =       -9.292941919741
- Nuclear repulsion energy =        9.166447511803
+         Total DFT energy =      -76.426591976159
+      One electron energy =     -123.037291828526
+           Coulomb energy =       46.737194260360
+    Exchange-Corr. energy =       -9.292941919720
+ Nuclear repulsion energy =        9.166447511728
 
  Numeric. integr. density =       10.000000014630
 
@@ -98943,26 +75918,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.717208963896          -0.874037438915           0.000000000000
-          -0.874037438915           2.644191148974           0.000000000000
-           0.000000000000           0.000000000000           6.361400112869
- 
+           3.717208962833          -0.874037439782           0.000000000000
+          -0.874037439782           2.644191150150           0.000000000000
+           0.000000000000           0.000000000000           6.361400112983
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -99000,21 +75963,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99027,21 +75975,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99066,30 +75999,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99102,12 +76011,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99126,12 +76029,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99144,34 +76041,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -99246,29 +76119,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -99295,10 +76156,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -99318,18 +76175,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99378,18 +76223,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99402,12 +76235,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99432,18 +76259,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99456,14 +76271,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99476,25 +76283,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -99534,33 +76323,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -99659,12 +76421,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99707,12 +76463,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -99772,13 +76522,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -99804,7 +76551,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -99823,14 +76570,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -99843,7 +76590,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -99858,7 +76605,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -99874,35 +76621,35 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    109.4
-   Time prior to 1st pass:    109.4
+   Time after variat. SCF:    110.8
+   Time prior to 1st pass:    110.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545403
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265296088 -8.56D+01  1.86D-05  3.93D-06   109.5
- d= 0,ls=0.0,diis     2    -76.4265300134 -4.05D-07  2.27D-06  6.57D-08   109.6
- d= 0,ls=0.0,diis     3    -76.4265300225 -9.08D-09  1.09D-06  2.26D-09   109.7
- d= 0,ls=0.0,diis     4    -76.4265300229 -4.18D-10  3.87D-07  3.55D-10   109.8
+ d= 0,ls=0.0,diis     1    -76.4265296088 -8.56D+01  1.86D-05  3.93D-06   110.9
+ d= 0,ls=0.0,diis     2    -76.4265300134 -4.05D-07  2.27D-06  6.57D-08   111.0
+ d= 0,ls=0.0,diis     3    -76.4265300224 -9.08D-09  1.09D-06  2.26D-09   111.1
+ d= 0,ls=0.0,diis     4    -76.4265300229 -4.18D-10  3.87D-07  3.55D-10   111.2
 
 
-         Total DFT energy =      -76.426530022869
-      One electron energy =     -123.077748700637
-           Coulomb energy =       46.756263807768
-    Exchange-Corr. energy =       -9.295089358760
- Nuclear repulsion energy =        9.190044228760
+         Total DFT energy =      -76.426530022856
+      One electron energy =     -123.077748699586
+           Coulomb energy =       46.756263806843
+    Exchange-Corr. energy =       -9.295089358639
+ Nuclear repulsion energy =        9.190044228527
 
  Numeric. integr. density =       10.000000014521
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.4s
 
 
 
@@ -99912,36 +76659,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.918059388756          -1.008390566676           0.000000000000
-          -1.008390566676           5.608596764160           0.000000000000
-           0.000000000000           0.000000000000           2.131724186351
- 
+           4.918059390680          -1.008390567118           0.000000000000
+          -1.008390567118           5.608596763053           0.000000000000
+           0.000000000000           0.000000000000           2.131724186207
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -99965,122 +76690,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -100106,18 +76715,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100129,10 +76726,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -100140,15 +76733,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100172,17 +76756,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -100239,12 +76812,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100299,12 +76866,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100455,12 +77016,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100497,12 +77052,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100623,15 +77172,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100674,12 +77214,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -100730,21 +77264,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -100773,7 +77292,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -100792,14 +77311,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -100814,7 +77333,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -100829,7 +77348,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -100845,36 +77364,36 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    110.0
-   Time prior to 1st pass:    110.0
+   Time after variat. SCF:    111.3
+   Time prior to 1st pass:    111.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545403
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266400409 -8.56D+01  1.43D-05  4.14D-06   110.4
- d= 0,ls=0.0,diis     2    -76.4266405216 -4.81D-07  5.31D-06  1.73D-07   110.8
- d= 0,ls=0.0,diis     3    -76.4266405264 -4.80D-09  1.70D-06  1.80D-07   111.2
- d= 0,ls=0.0,diis     4    -76.4266405410 -1.46D-08  6.17D-07  2.20D-09   111.5
- d= 0,ls=0.0,diis     5    -76.4266405413 -2.89D-10  2.31D-07  9.86D-11   111.9
+ d= 0,ls=0.0,diis     1    -76.4266400409 -8.56D+01  1.43D-05  4.14D-06   111.7
+ d= 0,ls=0.0,diis     2    -76.4266405215 -4.81D-07  5.31D-06  1.73D-07   112.1
+ d= 0,ls=0.0,diis     3    -76.4266405263 -4.80D-09  1.70D-06  1.80D-07   112.5
+ d= 0,ls=0.0,diis     4    -76.4266405410 -1.46D-08  6.17D-07  2.20D-09   113.0
+ d= 0,ls=0.0,diis     5    -76.4266405413 -2.89D-10  2.31D-07  9.86D-11   113.4
 
 
-         Total DFT energy =      -76.426640541266
-      One electron energy =     -123.079251496316
-           Coulomb energy =       46.757978725380
-    Exchange-Corr. energy =       -9.295411999090
- Nuclear repulsion energy =        9.190044228760
+         Total DFT energy =      -76.426640541254
+      One electron energy =     -123.079251495840
+           Coulomb energy =       46.757978725111
+    Exchange-Corr. energy =       -9.295411999052
+ Nuclear repulsion energy =        9.190044228527
 
- Numeric. integr. density =       10.000000015040
+ Numeric. integr. density =       10.000000015039
 
-     Total iterative time =      1.9s
+     Total iterative time =      2.0s
 
 
 
@@ -100884,83 +77403,83 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.918059388756          -1.008390566676           0.000000000000
-          -1.008390566676           5.608596764160           0.000000000000
-           0.000000000000           0.000000000000           2.131724186351
+           4.918059390680          -1.008390567118           0.000000000000
+          -1.008390567118           5.608596763053           0.000000000000
+           0.000000000000           0.000000000000           2.131724186207
 
-             BSSE error =       0.000225435608
-  Supermolecular energy =    -152.860112910998
-       Corrected energy =    -152.859887475390
+             BSSE error =       0.000114917210
+  Supermolecular energy =    -152.860112911011
+       Corrected energy =    -152.859997993801
 
  Line search: 
-     step= 1.00 grad=-4.9D-08 hess= 7.0D-09 energy=   -152.859887 mode=accept  
- new step= 1.00                   predicted energy=   -152.859887
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 1.00 grad=-4.9D-08 hess= 8.9D-08 energy=   -152.859998 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   2
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06509511     1.52891173     0.00000000
     2 H                    1.0000     0.81588833     1.89950877     0.00000000
-    3 H                    1.0000     0.05672269     0.57251054     0.00000000
+    3 H                    1.0000     0.05672268     0.57251054     0.00000000
     4 O                    8.0000     0.05762276    -1.39627408     0.00000000
     5 H                    1.0000    -0.41221720    -1.73202054    -0.76363741
     6 H                    1.0000    -0.41221720    -1.73202054     0.76363741
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5395889463
+
+ Effective nuclear repulsion energy (a.u.)      36.5395889461
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0219250091     0.1305412122     0.0000000000
- 
+    -0.0219250094     0.1305412183     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -101064,185 +77583,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -101356,38 +77696,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -101431,22 +77739,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -101482,6 +77774,17 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -101508,6 +77811,24 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -101592,36 +77913,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -101815,12 +78106,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -101839,14 +78130,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -101859,7 +78150,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -101874,7 +78165,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -101890,59 +78181,59 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    112.2
-   Time prior to 1st pass:    112.2
+
+   Time after variat. SCF:    113.7
+   Time prior to 1st pass:    113.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545403
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601129110 -1.89D+02  5.61D-08  2.72D-11   112.6
- d= 0,ls=0.0,diis     2   -152.8601129110  7.62D-12  2.63D-08  3.93D-11   112.9
+ d= 0,ls=0.0,diis     1   -152.8601129110 -1.89D+02  5.61D-08  2.72D-11   114.0
+ d= 0,ls=0.0,diis     2   -152.8601129110 -2.30D-11  2.63D-08  3.93D-11   114.3
 
 
-         Total DFT energy =     -152.860112911016
-      One electron energy =     -282.494886886562
-           Coulomb energy =      111.694651442054
-    Exchange-Corr. energy =      -18.599466412836
- Nuclear repulsion energy =       36.539588946328
+         Total DFT energy =     -152.860112911028
+      One electron energy =     -282.494886886143
+           Coulomb energy =      111.694651441742
+    Exchange-Corr. energy =      -18.599466412778
+ Nuclear repulsion energy =       36.539588946149
 
  Numeric. integr. density =       19.999999999532
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -101950,9 +78241,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.708577136820          -0.561264582735           0.000000000000
-          -0.561264582735           8.259110410581           0.000000000000
-           0.000000000000           0.000000000000         284.572755580835
+         284.708577136067          -0.561264591544           0.000000000000
+          -0.561264591544           8.259110410578           0.000000000000
+           0.000000000000           0.000000000000         284.572755579119
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -101984,12 +78275,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102068,12 +78353,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102228,7 +78507,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -102296,12 +78574,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102344,48 +78616,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102493,17 +78723,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -102572,12 +78791,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102590,12 +78803,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102608,16 +78815,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102635,15 +78832,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -102657,17 +78845,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -102680,120 +78857,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -102812,14 +78875,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -102832,7 +78895,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -102847,7 +78910,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -102856,12 +78919,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -102879,33 +78942,33 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.108891  -2.638575   0.000000    0.000027  -0.000077   0.000000
    5 H      -0.778978  -3.273044  -1.443065   -0.000012  -0.000015   0.000011
    6 H      -0.778978  -3.273044   1.443065   -0.000012  -0.000015  -0.000011
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.00   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06509511     1.52891173     0.00000000
     2 H                    1.0000     0.81588833     1.89950877     0.00000000
-    3 H                    1.0000     0.05672269     0.57251054     0.00000000
- 
+    3 H                    1.0000     0.05672268     0.57251054     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -102914,26 +78977,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05762276    -1.39627408     0.00000000
     2 H                    1.0000    -0.41221720    -1.73202054    -0.76363741
     3 H                    1.0000    -0.41221720    -1.73202054     0.76363741
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -102942,24 +79005,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -102979,23 +79030,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103008,24 +79048,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103035,15 +79063,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103055,13 +79077,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -103069,10 +79084,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103084,8 +79095,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -103105,18 +79114,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103141,9 +79138,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103155,9 +79149,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -103171,12 +79162,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103189,23 +79174,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103236,12 +79204,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103263,14 +79225,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -103292,9 +79250,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -103303,18 +79258,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103327,12 +79276,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103364,9 +79307,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -103374,11 +79314,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -103396,7 +79335,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -103410,8 +79349,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -103435,18 +79372,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103459,24 +79384,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103495,11 +79402,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103512,9 +79414,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103532,10 +79431,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -103555,24 +79450,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103585,24 +79468,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103639,34 +79510,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103678,13 +79527,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -103717,12 +79564,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103735,12 +79576,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -103774,13 +79609,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -103801,7 +79636,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -103820,14 +79655,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -103840,7 +79675,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -103855,7 +79690,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -103871,29 +79706,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    114.5
-   Time prior to 1st pass:    114.5
+   Time after variat. SCF:    116.0
+   Time prior to 1st pass:    116.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545403
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054804
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770590 -8.56D+01  7.80D-08  7.53D-11   114.7
- d= 0,ls=0.0,diis     2    -76.4264770589  2.90D-12  4.37D-08  1.10D-10   114.8
+ d= 0,ls=0.0,diis     1    -76.4264770590 -8.56D+01  7.80D-08  7.53D-11   116.1
+ d= 0,ls=0.0,diis     2    -76.4264770590  2.57D-12  4.37D-08  1.10D-10   116.2
 
 
-         Total DFT energy =      -76.426477058948
-      One electron energy =     -123.035513216489
-           Coulomb energy =       46.735175134959
-    Exchange-Corr. energy =       -9.292586489220
- Nuclear repulsion energy =        9.166447511803
+         Total DFT energy =      -76.426477058973
+      One electron energy =     -123.035513216314
+           Coulomb energy =       46.735175134811
+    Exchange-Corr. energy =       -9.292586489198
+ Nuclear repulsion energy =        9.166447511728
 
  Numeric. integr. density =       10.000000013637
 
@@ -103907,17 +79742,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.717208963896          -0.874037438915           0.000000000000
-          -0.874037438915           2.644191148974           0.000000000000
-           0.000000000000           0.000000000000           6.361400112869
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
+           3.717208962833          -0.874037439782           0.000000000000
+          -0.874037439782           2.644191150150           0.000000000000
+           0.000000000000           0.000000000000           6.361400112983
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -103942,10 +79769,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -103965,12 +79788,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -104007,12 +79824,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -104049,36 +79860,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -104133,9 +79914,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -104243,9 +80021,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -104359,13 +80134,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -104378,11 +80146,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -104391,12 +80154,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -104457,24 +80214,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -104511,12 +80256,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -104536,16 +80275,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -104589,44 +80318,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -104662,95 +80358,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -104769,14 +80376,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -104789,7 +80396,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -104804,7 +80411,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -104813,12 +80420,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -104832,162 +80439,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O      -0.123012   2.889224   0.000000    0.000412   0.007885  -0.000000
    2 H       1.541805   3.589551   0.000000   -0.001010   0.000016  -0.000000
    3 H       0.107190   1.081888   0.000000    0.000598  -0.007901   0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105000,17 +80464,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105030,12 +80483,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -105066,13 +80513,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -105090,8 +80530,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105111,17 +80549,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -105206,11 +80633,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -105336,7 +80758,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105362,12 +80783,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -105528,7 +80943,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105552,29 +80966,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -105600,17 +80992,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105659,8 +81040,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105698,7 +81077,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -105717,14 +81096,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -105739,7 +81118,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -105754,7 +81133,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -105770,29 +81149,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    115.2
-   Time prior to 1st pass:    115.2
+   Time after variat. SCF:    116.8
+   Time prior to 1st pass:    116.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545403
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265919761 -8.56D+01  1.62D-08  2.13D-13   115.6
- d= 0,ls=0.0,diis     2    -76.4265919761 -8.95D-13  4.43D-09  2.25D-14   116.0
+ d= 0,ls=0.0,diis     1    -76.4265919762 -8.56D+01  1.62D-08  2.13D-13   117.2
+ d= 0,ls=0.0,diis     2    -76.4265919762  3.27D-13  4.43D-09  2.25D-14   117.6
 
 
-         Total DFT energy =      -76.426591976139
-      One electron energy =     -123.037293104004
-           Coulomb energy =       46.737195752541
-    Exchange-Corr. energy =       -9.292942136478
- Nuclear repulsion energy =        9.166447511803
+         Total DFT energy =      -76.426591976163
+      One electron energy =     -123.037293103840
+           Coulomb energy =       46.737195752407
+    Exchange-Corr. energy =       -9.292942136458
+ Nuclear repulsion energy =        9.166447511728
 
  Numeric. integr. density =       10.000000014630
 
@@ -105806,66 +81185,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.717208963896          -0.874037438915           0.000000000000
-          -0.874037438915           2.644191148974           0.000000000000
-           0.000000000000           0.000000000000           6.361400112869
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+           3.717208962833          -0.874037439782           0.000000000000
+          -0.874037439782           2.644191150150           0.000000000000
+           0.000000000000           0.000000000000           6.361400112983
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -105950,9 +81272,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -106056,22 +81375,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106094,11 +81403,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -106148,9 +81452,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -106182,12 +81483,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106242,23 +81537,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106295,12 +81573,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106445,12 +81717,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106534,122 +81800,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -106668,14 +81819,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -106690,7 +81841,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -106705,7 +81856,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -106714,12 +81865,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -106736,36 +81887,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 bqO     0.108891  -2.638575   0.000000   -0.000004  -0.000053   0.000000
    5 bqH    -0.778978  -3.273044  -1.443065    0.000000  -0.000004   0.000001
    6 bqH    -0.778978  -3.273044   1.443065    0.000000  -0.000004  -0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.78   |
+                 |  CPU   |       0.01   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.78   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -106773,19 +81907,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106798,24 +81919,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106840,30 +81943,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106906,15 +81985,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106945,15 +82015,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -106964,6 +82025,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -106995,14 +82057,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107015,12 +82069,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107038,10 +82086,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -107070,19 +82114,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -107092,12 +82123,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107110,10 +82135,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107123,7 +82144,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -107132,7 +82152,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -107176,18 +82195,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107212,18 +82219,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107248,12 +82243,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107266,12 +82255,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107281,7 +82264,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -107320,30 +82303,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107362,24 +82327,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107456,11 +82403,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -107505,12 +82447,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -107552,13 +82488,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -107569,12 +82498,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -107602,7 +82525,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -107621,14 +82544,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -107641,7 +82564,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -107656,7 +82579,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -107672,29 +82595,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    117.7
-   Time prior to 1st pass:    117.7
+   Time after variat. SCF:    119.5
+   Time prior to 1st pass:    119.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545403
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265300229 -8.56D+01  1.58D-07  1.22D-10   117.9
- d= 0,ls=0.0,diis     2    -76.4265300229  3.20D-12  5.91D-08  1.81D-10   118.0
+ d= 0,ls=0.0,diis     1    -76.4265300229 -8.56D+01  1.58D-07  1.22D-10   119.6
+ d= 0,ls=0.0,diis     2    -76.4265300229  3.60D-12  5.91D-08  1.81D-10   119.7
 
 
-         Total DFT energy =      -76.426530022903
-      One electron energy =     -123.077752230580
-           Coulomb energy =       46.756267824488
-    Exchange-Corr. energy =       -9.295089845571
- Nuclear repulsion energy =        9.190044228760
+         Total DFT energy =      -76.426530022889
+      One electron energy =     -123.077752229755
+           Coulomb energy =       46.756267823821
+    Exchange-Corr. energy =       -9.295089845482
+ Nuclear repulsion energy =        9.190044228527
 
  Numeric. integr. density =       10.000000014521
 
@@ -107708,9 +82631,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.918059388756          -1.008390566676           0.000000000000
-          -1.008390566676           5.608596764160           0.000000000000
-           0.000000000000           0.000000000000           2.131724186351
+           4.918059390680          -1.008390567118           0.000000000000
+          -1.008390567118           5.608596763053           0.000000000000
+           0.000000000000           0.000000000000           2.131724186207
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -107958,70 +82881,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -108040,13 +82899,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -108125,11 +82977,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -108172,12 +83019,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -108189,8 +83030,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -108402,156 +83241,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -108570,14 +83265,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -108590,7 +83285,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -108605,7 +83300,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -108614,12 +83309,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -108633,139 +83328,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O       0.108891  -2.638575   0.000000    0.000197   0.000141   0.000000
    2 H      -0.778978  -3.273044  -1.443065   -0.000098  -0.000070  -0.001202
    3 H      -0.778978  -3.273044   1.443065   -0.000098  -0.000070   0.001202
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -108881,12 +83456,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -108905,12 +83474,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -108941,10 +83504,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -108958,14 +83517,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -108977,30 +83528,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109421,66 +83948,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109499,7 +83966,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -109518,14 +83985,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -109540,7 +84007,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -109555,7 +84022,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -109571,29 +84038,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    118.5
-   Time prior to 1st pass:    118.5
+   Time after variat. SCF:    120.3
+   Time prior to 1st pass:    120.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545403
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266405413 -8.56D+01  4.07D-08  1.09D-12   118.9
- d= 0,ls=0.0,diis     2    -76.4266405413 -2.84D-13  1.48D-08  1.62D-13   119.3
+ d= 0,ls=0.0,diis     1    -76.4266405413 -8.56D+01  4.07D-08  1.09D-12   120.7
+ d= 0,ls=0.0,diis     2    -76.4266405413 -2.98D-13  1.48D-08  1.62D-13   121.1
 
 
-         Total DFT energy =      -76.426640541283
-      One electron energy =     -123.079250320422
-           Coulomb energy =       46.757977333033
-    Exchange-Corr. energy =       -9.295411782653
- Nuclear repulsion energy =        9.190044228760
+         Total DFT energy =      -76.426640541270
+      One electron energy =     -123.079250319948
+           Coulomb energy =       46.757977332767
+    Exchange-Corr. energy =       -9.295411782615
+ Nuclear repulsion energy =        9.190044228527
 
  Numeric. integr. density =       10.000000015040
 
@@ -109607,9 +84074,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.918059388756          -1.008390566676           0.000000000000
-          -1.008390566676           5.608596764160           0.000000000000
-           0.000000000000           0.000000000000           2.131724186351
+           4.918059390680          -1.008390567118           0.000000000000
+          -1.008390567118           5.608596763053           0.000000000000
+           0.000000000000           0.000000000000           2.131724186207
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -109653,12 +84120,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109713,18 +84174,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109749,30 +84198,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109797,11 +84222,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109814,33 +84234,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109855,40 +84254,10 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -109930,19 +84299,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -110040,12 +84396,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -110075,9 +84425,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -110203,18 +84550,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -110263,14 +84598,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -110278,16 +84605,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -110301,18 +84618,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -110325,12 +84630,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -110347,42 +84646,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -110409,12 +84672,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -110427,30 +84684,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -110469,14 +84708,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -110491,7 +84730,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -110506,7 +84745,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -110515,12 +84754,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -110537,13 +84776,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.108891  -2.638575   0.000000    0.000186   0.000139   0.000000
    5 H      -0.778978  -3.273044  -1.443065   -0.000096  -0.000090  -0.001194
    6 H      -0.778978  -3.273044   1.443065   -0.000096  -0.000090   0.001194
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.79   |
+                 |  CPU   |       0.01   |       0.93   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.93   |
                  ----------------------------------------
 
 
@@ -110557,18 +84796,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.108891  -2.638575   0.000000    0.000041  -0.000023   0.000000
    5 H      -0.778978  -3.273044  -1.443065   -0.000014   0.000009   0.000002
    6 H      -0.778978  -3.273044   1.443065   -0.000014   0.000009  -0.000002
- 
- 
 
-             BSSE error =       0.000225435571
-  Supermolecular energy =    -152.860112911016
-       Corrected energy =    -152.859887475445
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114917189
+  Supermolecular energy =    -152.860112911028
+       Corrected energy =    -152.859997993839
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -152.85988748 -4.2D-08  0.00001  0.00001  0.00078  0.00179    121.0
+@    2    -152.85999799  4.0D-08  0.00001  0.00001  0.00078  0.00179    122.9
                                      ok       ok                    
 
 
@@ -110577,7 +84816,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -110593,43 +84832,26 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.38909   -0.00001
    12 Torsion                  1     3     4     6         -58.38909    0.00001
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -110661,13 +84883,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -110914,11 +85129,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -110937,25 +85147,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111004,12 +85195,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111088,101 +85273,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111194,25 +85284,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -111232,27 +85303,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111265,11 +85315,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111288,12 +85333,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111301,16 +85340,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -111322,18 +85351,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111394,12 +85411,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111467,12 +85478,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -111491,14 +85502,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -111511,7 +85522,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -111526,7 +85537,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -111542,63 +85553,63 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    121.2
-   Time prior to 1st pass:    121.2
+
+   Time after variat. SCF:    123.1
+   Time prior to 1st pass:    123.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545403
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601103211 -1.89D+02  3.14D-05  2.25D-05   121.6
- d= 0,ls=0.0,diis     2   -152.8601127325 -2.41D-06  1.20D-05  1.08D-06   121.9
- d= 0,ls=0.0,diis     3   -152.8601127419 -9.42D-09  4.04D-06  1.24D-06   122.2
- d= 0,ls=0.0,diis     4   -152.8601128435 -1.02D-07  1.13D-06  9.90D-09   122.6
- d= 0,ls=0.0,diis     5   -152.8601128448 -1.21D-09  4.28D-07  5.82D-10   122.9
- d= 0,ls=0.0,diis     6   -152.8601128448 -6.12D-11  8.53D-08  1.41D-10   123.2
+ d= 0,ls=0.0,diis     1   -152.8601103212 -1.89D+02  3.14D-05  2.25D-05   123.4
+ d= 0,ls=0.0,diis     2   -152.8601127325 -2.41D-06  1.20D-05  1.08D-06   123.8
+ d= 0,ls=0.0,diis     3   -152.8601127420 -9.42D-09  4.04D-06  1.24D-06   124.1
+ d= 0,ls=0.0,diis     4   -152.8601128436 -1.02D-07  1.13D-06  9.90D-09   124.4
+ d= 0,ls=0.0,diis     5   -152.8601128448 -1.21D-09  4.28D-07  5.82D-10   124.7
+ d= 0,ls=0.0,diis     6   -152.8601128449 -6.12D-11  8.53D-08  1.41D-10   125.1
 
 
-         Total DFT energy =     -152.860112844820
-      One electron energy =     -282.494650535404
-           Coulomb energy =      111.694705481442
-    Exchange-Corr. energy =      -18.599476453609
- Nuclear repulsion energy =       36.539308662751
+         Total DFT energy =     -152.860112844881
+      One electron energy =     -282.494650541311
+           Coulomb energy =      111.694705484429
+    Exchange-Corr. energy =      -18.599476453688
+ Nuclear repulsion energy =       36.539308665689
 
  Numeric. integr. density =       19.999999999487
 
      Total iterative time =      2.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -111606,28 +85617,28 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.720217985295          -0.642234121912           0.000000000000
-          -0.642234121912           8.253228639283           0.000000000000
-           0.000000000000           0.000000000000         284.578493270081
- 
- 
+         284.720217923480          -0.642234189980           0.000000000000
+          -0.642234189980           8.253228633943           0.000000000000
+           0.000000000000           0.000000000000         284.578493201719
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06489001     1.52982867     0.00000000
     2 H                    1.0000     0.81677606     1.89881069     0.00000000
     3 H                    1.0000     0.05526615     0.57321467     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -111636,26 +85647,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05680361    -1.39527414     0.00000000
     2 H                    1.0000    -0.41162577    -1.73298201    -0.76363838
     3 H                    1.0000    -0.41162577    -1.73298201     0.76363838
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -111664,21 +85675,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -111686,15 +85688,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111704,18 +85697,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -111728,25 +85709,19 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -111755,11 +85730,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111769,13 +85739,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -111784,13 +85748,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111812,13 +85769,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -111845,17 +85796,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111867,12 +85813,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -111899,12 +85844,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111917,10 +85856,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -111936,8 +85871,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -111953,18 +85886,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112001,37 +85922,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-  
-
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112043,11 +85945,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -112061,18 +85958,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112083,21 +85968,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -112121,12 +85994,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112136,8 +86003,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -112160,6 +86025,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -112169,8 +86036,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112183,18 +86048,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -112202,10 +86059,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -112225,20 +86078,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112262,20 +86101,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -112289,12 +86120,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112319,16 +86144,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112341,9 +86156,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112359,14 +86171,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -112375,15 +86179,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -112436,13 +86231,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -112451,11 +86246,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112474,13 +86264,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112523,7 +86306,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -112542,14 +86325,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -112562,7 +86345,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -112577,7 +86360,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -112593,35 +86376,35 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    123.4
-   Time prior to 1st pass:    123.4
+   Time after variat. SCF:    125.2
+   Time prior to 1st pass:    125.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545392
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264764018 -8.56D+01  1.71D-05  6.20D-06   123.6
- d= 0,ls=0.0,diis     2    -76.4264770842 -6.82D-07  2.86D-06  8.66D-08   123.7
- d= 0,ls=0.0,diis     3    -76.4264770982 -1.40D-08  7.96D-07  2.52D-09   123.8
- d= 0,ls=0.0,diis     4    -76.4264770986 -3.75D-10  1.67D-07  3.32D-10   123.9
+ d= 0,ls=0.0,diis     1    -76.4264764018 -8.56D+01  1.71D-05  6.20D-06   125.3
+ d= 0,ls=0.0,diis     2    -76.4264770842 -6.82D-07  2.86D-06  8.66D-08   125.4
+ d= 0,ls=0.0,diis     3    -76.4264770983 -1.40D-08  7.96D-07  2.52D-09   125.5
+ d= 0,ls=0.0,diis     4    -76.4264770987 -3.75D-10  1.67D-07  3.32D-10   125.6
 
 
-         Total DFT energy =      -76.426477098612
-      One electron energy =     -123.035459071720
-           Coulomb energy =       46.735139279900
-    Exchange-Corr. energy =       -9.292583052545
- Nuclear repulsion energy =        9.166425745753
+         Total DFT energy =      -76.426477098651
+      One electron energy =     -123.035459072539
+           Coulomb energy =       46.735139280359
+    Exchange-Corr. energy =       -9.292583052598
+ Nuclear repulsion energy =        9.166425746127
 
  Numeric. integr. density =       10.000000013636
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.4s
 
 
 
@@ -112631,38 +86414,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713943392671          -0.875704014192           0.000000000000
-          -0.875704014192           2.647469783403           0.000000000000
-           0.000000000000           0.000000000000           6.361413176074
- 
+           3.713943389994          -0.875704015402           0.000000000000
+          -0.875704015402           2.647469785551           0.000000000000
+           0.000000000000           0.000000000000           6.361413175545
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -112682,12 +86441,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112700,16 +86453,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112734,15 +86477,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -112839,53 +86573,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -113078,25 +86765,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -113126,16 +86794,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113167,50 +86825,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113223,8 +86842,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113250,18 +86867,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -113286,11 +86891,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -113302,14 +86902,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113322,19 +86914,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113354,16 +86933,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -113436,24 +87005,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113478,7 +87034,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -113492,7 +87047,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -113511,14 +87066,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -113533,7 +87088,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -113548,7 +87103,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -113564,32 +87119,32 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    124.0
-   Time prior to 1st pass:    124.0
+   Time after variat. SCF:    125.8
+   Time prior to 1st pass:    125.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545392
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265912538 -8.56D+01  1.82D-05  7.44D-06   124.4
- d= 0,ls=0.0,diis     2    -76.4265920071 -7.53D-07  5.69D-06  3.11D-07   124.8
- d= 0,ls=0.0,diis     3    -76.4265920096 -2.48D-09  2.18D-06  3.80D-07   125.2
- d= 0,ls=0.0,diis     4    -76.4265920403 -3.07D-08  4.97D-07  1.45D-09   125.6
- d= 0,ls=0.0,diis     5    -76.4265920405 -1.89D-10  9.81D-08  8.28D-11   125.9
+ d= 0,ls=0.0,diis     1    -76.4265912538 -8.56D+01  1.82D-05  7.44D-06   126.1
+ d= 0,ls=0.0,diis     2    -76.4265920071 -7.53D-07  5.69D-06  3.11D-07   126.6
+ d= 0,ls=0.0,diis     3    -76.4265920096 -2.48D-09  2.18D-06  3.80D-07   126.9
+ d= 0,ls=0.0,diis     4    -76.4265920403 -3.07D-08  4.97D-07  1.45D-09   127.3
+ d= 0,ls=0.0,diis     5    -76.4265920405 -1.90D-10  9.81D-08  8.28D-11   127.7
 
 
-         Total DFT energy =      -76.426592040478
-      One electron energy =     -123.037240168059
-           Coulomb energy =       46.737161168567
-    Exchange-Corr. energy =       -9.292938786740
- Nuclear repulsion energy =        9.166425745753
+         Total DFT energy =      -76.426592040517
+      One electron energy =     -123.037240168690
+           Coulomb energy =       46.737161168814
+    Exchange-Corr. energy =       -9.292938786768
+ Nuclear repulsion energy =        9.166425746127
 
  Numeric. integr. density =       10.000000014630
 
@@ -113603,130 +87158,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713943392671          -0.875704014192           0.000000000000
-          -0.875704014192           2.647469783403           0.000000000000
-           0.000000000000           0.000000000000           6.361413176074
- 
+           3.713943389994          -0.875704015402           0.000000000000
+          -0.875704015402           2.647469785551           0.000000000000
+           0.000000000000           0.000000000000           6.361413175545
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113734,12 +87173,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -113751,10 +87184,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -113802,11 +87231,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -113905,14 +87329,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -113990,7 +87406,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -114027,10 +87442,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -114062,12 +87473,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114080,26 +87485,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114124,29 +87509,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114225,12 +87587,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114254,10 +87610,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -114295,15 +87647,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114407,22 +87750,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -114464,7 +87791,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -114483,14 +87810,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -114503,7 +87830,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -114518,7 +87845,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -114534,86 +87861,53 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    126.1
-   Time prior to 1st pass:    126.1
+   Time after variat. SCF:    127.8
+   Time prior to 1st pass:    127.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545392
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265284701 -8.56D+01  3.60D-05  1.47D-05   126.2
- d= 0,ls=0.0,diis     2    -76.4265299838 -1.51D-06  4.38D-06  2.46D-07   126.3
- d= 0,ls=0.0,diis     3    -76.4265300178 -3.40D-08  2.10D-06  8.00D-09   126.4
- d= 0,ls=0.0,diis     4    -76.4265300194 -1.57D-09  8.20D-07  8.48D-10   126.5
- d= 0,ls=0.0,diis     5    -76.4265300195 -1.35D-10  1.89D-07  3.67D-11   126.6
+ d= 0,ls=0.0,diis     1    -76.4265284701 -8.56D+01  3.60D-05  1.47D-05   127.9
+ d= 0,ls=0.0,diis     2    -76.4265299838 -1.51D-06  4.38D-06  2.46D-07   128.0
+ d= 0,ls=0.0,diis     3    -76.4265300178 -3.40D-08  2.10D-06  8.00D-09   128.1
+ d= 0,ls=0.0,diis     4    -76.4265300194 -1.57D-09  8.20D-07  8.48D-10   128.2
+ d= 0,ls=0.0,diis     5    -76.4265300195 -1.35D-10  1.89D-07  3.67D-11   128.3
 
 
-         Total DFT energy =      -76.426530019503
-      One electron energy =     -123.077743738135
-           Coulomb energy =       46.756252580969
-    Exchange-Corr. energy =       -9.295087939322
- Nuclear repulsion energy =        9.190049076984
+         Total DFT energy =      -76.426530019526
+      One electron energy =     -123.077743738555
+           Coulomb energy =       46.756252580931
+    Exchange-Corr. energy =       -9.295087939310
+ Nuclear repulsion energy =        9.190049077408
 
  Numeric. integr. density =       10.000000014521
 
-     Total iterative time =      0.6s
+     Total iterative time =      0.5s
 
 
 
  center of mass
  --------------
- x =   0.00827584 y =  -2.70810714 z =   0.00000000
+ x =   0.00827584 y =  -2.70810713 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.926513939609          -1.011236372530           0.000000000000
-          -1.011236372530           5.600147094693           0.000000000000
-           0.000000000000           0.000000000000           2.131707679805
- 
+           4.926513946588          -1.011236374246           0.000000000000
+          -1.011236374246           5.600147087790           0.000000000000
+           0.000000000000           0.000000000000           2.131707678674
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -114653,36 +87947,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -114752,21 +88016,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -114786,12 +88035,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114805,16 +88048,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -114825,14 +88058,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -114872,12 +88097,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -114888,12 +88107,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114906,20 +88119,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114932,21 +88131,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114959,12 +88143,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114983,13 +88161,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -114999,7 +88170,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115030,17 +88201,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115072,12 +88232,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115098,10 +88257,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115123,13 +88278,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115141,13 +88292,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115175,20 +88324,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -115215,13 +88350,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115239,13 +88368,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115272,12 +88395,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115302,7 +88419,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115315,12 +88431,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115332,6 +88442,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115353,7 +88464,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115392,24 +88503,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115434,7 +88533,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -115453,14 +88552,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -115475,7 +88574,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -115490,7 +88589,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -115506,76 +88605,76 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    126.8
-   Time prior to 1st pass:    126.8
+   Time after variat. SCF:    128.4
+   Time prior to 1st pass:    128.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545392
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266386117 -8.56D+01  2.60D-05  1.53D-05   127.2
- d= 0,ls=0.0,diis     2    -76.4266403156 -1.70D-06  1.03D-05  6.65D-07   127.6
- d= 0,ls=0.0,diis     3    -76.4266403306 -1.50D-08  3.36D-06  7.09D-07   128.0
- d= 0,ls=0.0,diis     4    -76.4266403884 -5.77D-08  1.16D-06  7.38D-09   128.3
- d= 0,ls=0.0,diis     5    -76.4266403894 -1.00D-09  4.37D-07  3.55D-10   128.7
- d= 0,ls=0.0,diis     6    -76.4266403894 -5.89D-11  1.01D-07  4.10D-12   129.1
+ d= 0,ls=0.0,diis     1    -76.4266386117 -8.56D+01  2.60D-05  1.53D-05   128.8
+ d= 0,ls=0.0,diis     2    -76.4266403156 -1.70D-06  1.03D-05  6.65D-07   129.2
+ d= 0,ls=0.0,diis     3    -76.4266403307 -1.50D-08  3.36D-06  7.09D-07   129.6
+ d= 0,ls=0.0,diis     4    -76.4266403884 -5.77D-08  1.16D-06  7.38D-09   130.0
+ d= 0,ls=0.0,diis     5    -76.4266403894 -1.00D-09  4.37D-07  3.55D-10   130.4
+ d= 0,ls=0.0,diis     6    -76.4266403895 -5.88D-11  1.01D-07  4.10D-12   130.8
 
 
-         Total DFT energy =      -76.426640389433
-      One electron energy =     -123.079254538563
-           Coulomb energy =       46.757976516878
-    Exchange-Corr. energy =       -9.295411444732
- Nuclear repulsion energy =        9.190049076984
+         Total DFT energy =      -76.426640389457
+      One electron energy =     -123.079254539303
+           Coulomb energy =       46.757976517202
+    Exchange-Corr. energy =       -9.295411444764
+ Nuclear repulsion energy =        9.190049077408
 
- Numeric. integr. density =       10.000000015118
+ Numeric. integr. density =       10.000000015117
 
-     Total iterative time =      2.4s
+     Total iterative time =      2.3s
 
 
 
  center of mass
  --------------
- x =   0.00827584 y =  -2.70810714 z =   0.00000000
+ x =   0.00827584 y =  -2.70810713 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.926513939609          -1.011236372530           0.000000000000
-          -1.011236372530           5.600147094693           0.000000000000
-           0.000000000000           0.000000000000           2.131707679805
+           4.926513946588          -1.011236374246           0.000000000000
+          -1.011236374246           5.600147087790           0.000000000000
+           0.000000000000           0.000000000000           2.131707678674
 
-             BSSE error =       0.000225311796
-  Supermolecular energy =    -152.860112844820
-       Corrected energy =    -152.859887533024
+             BSSE error =       0.000114941866
+  Supermolecular energy =    -152.860112844881
+       Corrected energy =    -152.859997903015
 
  Line search: 
-     step= 1.00 grad=-8.3D-08 hess= 2.5D-08 energy=   -152.859888 mode=accept  
- new step= 1.00                   predicted energy=   -152.859888
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 1.00 grad=-8.3D-08 hess= 1.7D-07 energy=   -152.859998 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   3
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06489001     1.52982867     0.00000000
@@ -115584,57 +88683,45 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05680361    -1.39527414     0.00000000
     5 H                    1.0000    -0.41162577    -1.73298201    -0.76363838
     6 H                    1.0000    -0.41162577    -1.73298201     0.76363838
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5393086628
+
+ Effective nuclear repulsion energy (a.u.)      36.5393086657
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0300476264     0.1558977815     0.0000000000
- 
+    -0.0300476342     0.1558978000     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -115670,6 +88757,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -115706,7 +88794,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -115750,24 +88837,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115780,11 +88849,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115815,18 +88879,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115838,19 +88890,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -115864,12 +88903,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115899,41 +88932,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -115945,8 +88948,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -115966,18 +88967,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -115996,21 +88985,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -116020,10 +88999,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116042,12 +89017,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116060,18 +89029,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116089,8 +89046,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -116098,12 +89053,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116122,30 +89071,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116170,12 +89095,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116188,18 +89107,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -116220,12 +89131,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116237,10 +89142,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -116260,12 +89161,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116338,12 +89233,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116380,18 +89269,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116404,12 +89281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116419,7 +89290,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -116477,12 +89348,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -116501,14 +89372,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -116521,7 +89392,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -116536,7 +89407,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -116552,59 +89423,59 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    129.4
-   Time prior to 1st pass:    129.4
+
+   Time after variat. SCF:    131.1
+   Time prior to 1st pass:    131.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545392
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601128448 -1.89D+02  5.08D-08  5.21D-12   129.7
- d= 0,ls=0.0,diis     2   -152.8601128448 -6.91D-12  1.13D-08  6.23D-12   130.1
+ d= 0,ls=0.0,diis     1   -152.8601128449 -1.89D+02  5.08D-08  5.21D-12   131.4
+ d= 0,ls=0.0,diis     2   -152.8601128449  2.64D-12  1.13D-08  6.23D-12   131.7
 
 
-         Total DFT energy =     -152.860112844834
-      One electron energy =     -282.494625543879
-           Coulomb energy =      111.694677079885
-    Exchange-Corr. energy =      -18.599473043591
- Nuclear repulsion energy =       36.539308662751
+         Total DFT energy =     -152.860112844894
+      One electron energy =     -282.494625549782
+           Coulomb energy =      111.694677082867
+    Exchange-Corr. energy =      -18.599473043669
+ Nuclear repulsion energy =       36.539308665689
 
  Numeric. integr. density =       19.999999999487
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -116612,9 +89483,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.720217985295          -0.642234121912           0.000000000000
-          -0.642234121912           8.253228639283           0.000000000000
-           0.000000000000           0.000000000000         284.578493270081
+         284.720217923480          -0.642234189980           0.000000000000
+          -0.642234189980           8.253228633943           0.000000000000
+           0.000000000000           0.000000000000         284.578493201719
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -116635,16 +89506,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -116676,21 +89537,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116715,12 +89561,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116756,14 +89596,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -116792,19 +89624,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -116853,8 +89672,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -116868,13 +89685,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116899,19 +89709,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116923,10 +89720,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -116940,11 +89733,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116963,23 +89751,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -116995,7 +89766,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -117005,12 +89775,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117041,46 +89805,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117099,12 +89829,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117123,21 +89847,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117162,12 +89871,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117183,7 +89886,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -117198,22 +89901,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -117228,33 +89919,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117285,15 +89955,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117318,12 +89979,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117382,6 +90037,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -117394,7 +90050,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -117426,12 +90081,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117450,12 +90099,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -117474,14 +90117,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -117494,7 +90137,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -117509,7 +90152,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -117518,12 +90161,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -117541,33 +90184,33 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.107343  -2.636686   0.000000    0.000031  -0.000057   0.000000
    5 H      -0.777860  -3.274861  -1.443067   -0.000015  -0.000023   0.000012
    6 H      -0.777860  -3.274861   1.443067   -0.000015  -0.000023  -0.000012
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06489001     1.52982867     0.00000000
     2 H                    1.0000     0.81677606     1.89881069     0.00000000
     3 H                    1.0000     0.05526615     0.57321467     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -117576,26 +90219,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05680361    -1.39527414     0.00000000
     2 H                    1.0000    -0.41162577    -1.73298201    -0.76363838
     3 H                    1.0000    -0.41162577    -1.73298201     0.76363838
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -117604,24 +90247,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -117632,32 +90263,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -117665,11 +90270,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -117684,13 +90284,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117708,10 +90301,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -117719,12 +90308,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117745,27 +90328,16 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117784,10 +90356,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117800,14 +90368,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117823,21 +90383,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -117846,10 +90391,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -117881,18 +90422,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117905,18 +90434,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117926,19 +90443,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -117987,19 +90500,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118017,24 +90517,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -118079,12 +90566,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118106,13 +90593,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -118139,12 +90626,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118157,22 +90638,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118188,7 +90659,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -118200,7 +90671,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -118214,8 +90685,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -118226,7 +90695,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -118252,47 +90720,24 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -118313,9 +90758,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118331,7 +90773,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -118363,9 +90805,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -118391,29 +90830,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -118421,18 +90848,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118463,7 +90878,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -118482,14 +90897,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -118502,7 +90917,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -118517,7 +90932,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -118533,33 +90948,33 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    131.7
-   Time prior to 1st pass:    131.7
+   Time after variat. SCF:    133.4
+   Time prior to 1st pass:    133.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545392
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054804
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770986 -8.56D+01  7.41D-08  6.39D-11   131.8
- d= 0,ls=0.0,diis     2    -76.4264770986  2.50D-12  4.11D-08  1.01D-10   131.9
+ d= 0,ls=0.0,diis     1    -76.4264770987 -8.56D+01  7.41D-08  6.39D-11   133.5
+ d= 0,ls=0.0,diis     2    -76.4264770987  3.33D-12  4.11D-08  1.01D-10   133.6
 
 
-         Total DFT energy =      -76.426477098638
-      One electron energy =     -123.035461576758
-           Coulomb energy =       46.735142143423
-    Exchange-Corr. energy =       -9.292583411058
- Nuclear repulsion energy =        9.166425745753
+         Total DFT energy =      -76.426477098677
+      One electron energy =     -123.035461577556
+           Coulomb energy =       46.735142143860
+    Exchange-Corr. energy =       -9.292583411108
+ Nuclear repulsion energy =        9.166425746127
 
  Numeric. integr. density =       10.000000013636
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
@@ -118569,9 +90984,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713943392671          -0.875704014192           0.000000000000
-          -0.875704014192           2.647469783403           0.000000000000
-           0.000000000000           0.000000000000           6.361413176074
+           3.713943389994          -0.875704015402           0.000000000000
+          -0.875704015402           2.647469785551           0.000000000000
+           0.000000000000           0.000000000000           6.361413175545
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -118582,68 +90997,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -118728,16 +91081,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -118747,12 +91090,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118861,12 +91198,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -118963,16 +91294,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119098,14 +91419,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -119269,17 +91582,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119298,121 +91600,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -119431,14 +91618,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -119451,7 +91638,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -119466,7 +91653,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -119475,12 +91662,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -119494,31 +91681,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O      -0.122624   2.890957   0.000000    0.000413   0.007890  -0.000000
    2 H       1.543483   3.588232   0.000000   -0.001005   0.000011  -0.000000
    3 H       0.104438   1.083219   0.000000    0.000592  -0.007901   0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -119526,24 +91701,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119556,24 +91719,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119634,12 +91785,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119658,12 +91803,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119742,12 +91881,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119760,12 +91893,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119805,14 +91932,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -119820,27 +91939,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -119862,12 +91965,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119880,12 +91977,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119934,12 +92025,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119952,12 +92037,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -119970,12 +92049,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120054,12 +92127,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120084,12 +92151,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120108,12 +92169,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120150,12 +92205,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120168,22 +92217,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120195,8 +92234,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120210,17 +92247,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120244,7 +92270,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120264,89 +92289,23 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -120360,7 +92319,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -120379,14 +92338,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -120401,7 +92360,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -120416,7 +92375,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -120432,29 +92391,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    132.4
-   Time prior to 1st pass:    132.4
+   Time after variat. SCF:    134.1
+   Time prior to 1st pass:    134.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545392
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265920405 -8.56D+01  2.49D-08  5.08D-13   132.8
- d= 0,ls=0.0,diis     2    -76.4265920405 -1.99D-13  6.72D-09  5.25D-14   133.2
+ d= 0,ls=0.0,diis     1    -76.4265920405 -8.56D+01  2.49D-08  5.08D-13   134.5
+ d= 0,ls=0.0,diis     2    -76.4265920405  4.26D-14  6.72D-09  5.25D-14   134.9
 
 
-         Total DFT energy =      -76.426592040487
-      One electron energy =     -123.037242185911
-           Coulomb energy =       46.737163534525
-    Exchange-Corr. energy =       -9.292939134854
- Nuclear repulsion energy =        9.166425745753
+         Total DFT energy =      -76.426592040525
+      One electron energy =     -123.037242186542
+           Coulomb energy =       46.737163534772
+    Exchange-Corr. energy =       -9.292939134883
+ Nuclear repulsion energy =        9.166425746127
 
  Numeric. integr. density =       10.000000014630
 
@@ -120468,9 +92427,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713943392671          -0.875704014192           0.000000000000
-          -0.875704014192           2.647469783403           0.000000000000
-           0.000000000000           0.000000000000           6.361413176074
+           3.713943389994          -0.875704015402           0.000000000000
+          -0.875704015402           2.647469785551           0.000000000000
+           0.000000000000           0.000000000000           6.361413175545
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120480,9 +92439,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120495,15 +92451,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -120514,23 +92461,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120544,24 +92479,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120580,11 +92503,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120596,29 +92514,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -120640,17 +92539,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120699,16 +92587,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120720,15 +92598,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120754,44 +92623,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120808,9 +92645,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -120818,13 +92652,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120838,23 +92665,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -120874,12 +92689,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120895,7 +92704,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -120928,12 +92737,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120946,12 +92749,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -120994,6 +92791,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121009,25 +92807,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -121090,23 +92881,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -121115,12 +92893,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121136,7 +92908,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -121167,24 +92939,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -121210,10 +92970,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -121269,13 +93025,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121288,30 +93037,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -121330,14 +93061,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -121352,7 +93083,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -121367,7 +93098,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -121376,12 +93107,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -121398,148 +93129,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 bqO     0.107343  -2.636686   0.000000   -0.000004  -0.000053   0.000000
    5 bqH    -0.777860  -3.274861  -1.443067    0.000000  -0.000004   0.000001
    6 bqH    -0.777860  -3.274861   1.443067    0.000000  -0.000004  -0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.77   |
+                 |  CPU   |       0.01   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.77   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -121559,12 +93161,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121600,7 +93196,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -121609,10 +93204,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -121625,14 +93216,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -121711,14 +93294,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -121772,13 +93347,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121797,12 +93365,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121815,11 +93377,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121886,12 +93443,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121922,12 +93473,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -121970,18 +93515,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122012,16 +93545,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122124,12 +93647,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122189,8 +93706,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -122204,13 +93719,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122246,11 +93754,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -122264,7 +93767,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -122283,14 +93786,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -122303,7 +93806,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -122318,7 +93821,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -122334,29 +93837,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    134.9
-   Time prior to 1st pass:    134.9
+   Time after variat. SCF:    136.9
+   Time prior to 1st pass:    136.9
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545392
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265300195 -8.56D+01  7.78D-08  2.76D-11   135.1
- d= 0,ls=0.0,diis     2    -76.4265300195  8.38D-13  2.83D-08  4.39D-11   135.2
+ d= 0,ls=0.0,diis     1    -76.4265300195 -8.56D+01  7.78D-08  2.76D-11   137.0
+ d= 0,ls=0.0,diis     2    -76.4265300195  6.11D-13  2.83D-08  4.39D-11   137.1
 
 
-         Total DFT energy =      -76.426530019507
-      One electron energy =     -123.077747281801
-           Coulomb energy =       46.756256615477
-    Exchange-Corr. energy =       -9.295088430167
- Nuclear repulsion energy =        9.190049076984
+         Total DFT energy =      -76.426530019529
+      One electron energy =     -123.077747282463
+           Coulomb energy =       46.756256615714
+    Exchange-Corr. energy =       -9.295088430189
+ Nuclear repulsion energy =        9.190049077408
 
  Numeric. integr. density =       10.000000014521
 
@@ -122366,13 +93869,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00827584 y =  -2.70810714 z =   0.00000000
+ x =   0.00827584 y =  -2.70810713 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.926513939609          -1.011236372530           0.000000000000
-          -1.011236372530           5.600147094693           0.000000000000
-           0.000000000000           0.000000000000           2.131707679805
+           4.926513946588          -1.011236374246           0.000000000000
+          -1.011236374246           5.600147087790           0.000000000000
+           0.000000000000           0.000000000000           2.131707678674
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -122395,8 +93898,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -122416,14 +93917,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122448,21 +93941,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -122478,17 +93961,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122501,16 +93973,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122540,19 +94002,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -122572,12 +94021,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122716,28 +94159,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122750,17 +94177,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122803,12 +94219,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122838,15 +94248,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -122872,12 +94273,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122908,7 +94303,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122927,19 +94321,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -122981,16 +94368,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -123016,12 +94393,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123064,42 +94435,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123154,66 +94489,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -123232,14 +94507,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -123252,7 +94527,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -123267,7 +94542,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -123276,12 +94551,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -123295,31 +94570,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O       0.107343  -2.636686   0.000000    0.000195   0.000141   0.000000
    2 H      -0.777860  -3.274861  -1.443067   -0.000097  -0.000070  -0.001202
    3 H      -0.777860  -3.274861   1.443067   -0.000097  -0.000070   0.001202
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -123345,10 +94608,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123360,10 +94619,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -123376,10 +94631,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -123405,12 +94656,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123435,12 +94680,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123459,8 +94698,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123473,17 +94710,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123495,17 +94721,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -123525,18 +94740,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123567,21 +94770,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123594,9 +94782,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123611,12 +94796,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -123627,39 +94806,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123677,23 +94829,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -123719,12 +94854,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123779,18 +94908,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123836,11 +94953,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -123855,12 +94968,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123879,12 +94986,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123915,12 +95016,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -123933,13 +95028,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124034,7 +95122,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124059,15 +95146,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -124087,25 +95165,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124119,18 +95178,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124161,7 +95208,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -124180,14 +95227,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -124202,7 +95249,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -124217,7 +95264,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -124233,31 +95280,31 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    135.7
-   Time prior to 1st pass:    135.7
+   Time after variat. SCF:    137.6
+   Time prior to 1st pass:    137.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545392
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266403894 -8.56D+01  1.14D-08  1.03D-13   136.1
- d= 0,ls=0.0,diis     2    -76.4266403894 -1.42D-14  4.17D-09  1.11D-14   136.5
+ d= 0,ls=0.0,diis     1    -76.4266403895 -8.56D+01  1.14D-08  1.03D-13   138.0
+ d= 0,ls=0.0,diis     2    -76.4266403895 -1.14D-13  4.17D-09  1.11D-14   138.4
 
 
-         Total DFT energy =      -76.426640389435
-      One electron energy =     -123.079255049549
-           Coulomb energy =       46.757977085239
-    Exchange-Corr. energy =       -9.295411502110
- Nuclear repulsion energy =        9.190049076984
+         Total DFT energy =      -76.426640389458
+      One electron energy =     -123.079255050289
+           Coulomb energy =       46.757977085565
+    Exchange-Corr. energy =       -9.295411502142
+ Nuclear repulsion energy =        9.190049077408
 
- Numeric. integr. density =       10.000000015118
+ Numeric. integr. density =       10.000000015117
 
      Total iterative time =      0.8s
 
@@ -124265,13 +95312,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00827584 y =  -2.70810714 z =   0.00000000
+ x =   0.00827584 y =  -2.70810713 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.926513939609          -1.011236372530           0.000000000000
-          -1.011236372530           5.600147094693           0.000000000000
-           0.000000000000           0.000000000000           2.131707679805
+           4.926513946588          -1.011236374246           0.000000000000
+          -1.011236374246           5.600147087790           0.000000000000
+           0.000000000000           0.000000000000           2.131707678674
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124297,11 +95344,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124325,9 +95367,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124341,16 +95380,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124363,12 +95392,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124388,18 +95411,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -124411,15 +95422,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124432,14 +95434,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124453,11 +95447,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -124486,14 +95475,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124513,12 +95494,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124537,12 +95512,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124558,18 +95527,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -124585,12 +95542,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124600,7 +95551,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -124630,13 +95581,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124646,11 +95593,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124662,10 +95607,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124685,24 +95626,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -124717,11 +95644,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124745,9 +95667,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124765,9 +95684,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -124782,16 +95698,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124809,7 +95715,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124829,9 +95734,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124844,13 +95746,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124875,12 +95770,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124893,12 +95782,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124923,12 +95806,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -124940,16 +95817,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -124975,24 +95842,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125005,12 +95860,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125023,14 +95872,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125046,11 +95887,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -125065,16 +95902,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125086,14 +95913,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -125112,7 +95931,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -125131,14 +95950,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -125153,7 +95972,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -125168,7 +95987,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -125177,12 +95996,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -125199,13 +96018,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.107343  -2.636686   0.000000    0.000185   0.000139   0.000000
    5 H      -0.777860  -3.274861  -1.443067   -0.000096  -0.000090  -0.001194
    6 H      -0.777860  -3.274861   1.443067   -0.000096  -0.000090   0.001194
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.78   |
+                 |  CPU   |       0.01   |       0.94   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.94   |
                  ----------------------------------------
 
 
@@ -125219,18 +96038,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.107343  -2.636686   0.000000    0.000045  -0.000002   0.000000
    5 H      -0.777860  -3.274861  -1.443067   -0.000017   0.000001   0.000003
    6 H      -0.777860  -3.274861   1.443067   -0.000017   0.000001  -0.000003
- 
- 
 
-             BSSE error =       0.000225311777
-  Supermolecular energy =    -152.860112844834
-       Corrected energy =    -152.859887533056
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114941848
+  Supermolecular energy =    -152.860112844894
+       Corrected energy =    -152.859997903046
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -152.85988753 -5.8D-08  0.00002  0.00001  0.00134  0.00275    138.3
+@    3    -152.85999790  9.1D-08  0.00002  0.00001  0.00134  0.00275    140.3
                                               ok                    
 
 
@@ -125239,7 +96058,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00001
@@ -125255,38 +96074,26 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.45994   -0.00001
    12 Torsion                  1     3     4     6         -58.45994    0.00001
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -125330,18 +96137,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125414,12 +96209,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125441,12 +96230,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -125474,23 +96257,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125509,19 +96281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125558,41 +96317,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -125606,12 +96341,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125624,40 +96353,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125670,26 +96371,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -125705,19 +96395,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125735,13 +96412,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -125756,10 +96431,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125772,26 +96443,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125801,7 +96458,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -125828,12 +96485,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125870,12 +96521,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125894,12 +96539,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125912,18 +96551,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125948,22 +96575,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -125988,16 +96599,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -126063,14 +96664,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -126083,8 +96676,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -126129,12 +96720,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -126153,14 +96744,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -126173,7 +96764,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -126188,7 +96779,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -126204,62 +96795,62 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    138.5
-   Time prior to 1st pass:    138.5
+
+   Time after variat. SCF:    140.5
+   Time prior to 1st pass:    140.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545392
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601123950 -1.89D+02  1.20D-05  3.78D-06   138.8
- d= 0,ls=0.0,diis     2   -152.8601127867 -3.92D-07  5.22D-06  1.92D-07   139.2
- d= 0,ls=0.0,diis     3   -152.8601127881 -1.39D-09  1.82D-06  2.22D-07   139.5
- d= 0,ls=0.0,diis     4   -152.8601128062 -1.81D-08  4.86D-07  1.57D-09   139.8
- d= 0,ls=0.0,diis     5   -152.8601128064 -2.04D-10  1.76D-07  1.31D-10   140.1
+ d= 0,ls=0.0,diis     1   -152.8601123950 -1.89D+02  1.20D-05  3.78D-06   140.8
+ d= 0,ls=0.0,diis     2   -152.8601127867 -3.92D-07  5.22D-06  1.92D-07   141.2
+ d= 0,ls=0.0,diis     3   -152.8601127881 -1.39D-09  1.82D-06  2.22D-07   141.5
+ d= 0,ls=0.0,diis     4   -152.8601128062 -1.81D-08  4.86D-07  1.57D-09   141.8
+ d= 0,ls=0.0,diis     5   -152.8601128064 -2.04D-10  1.76D-07  1.31D-10   142.2
 
 
-         Total DFT energy =     -152.860112806405
-      One electron energy =     -282.494837503460
-           Coulomb energy =      111.694861820212
-    Exchange-Corr. energy =      -18.599486914820
- Nuclear repulsion energy =       36.539349791664
+         Total DFT energy =     -152.860112806442
+      One electron energy =     -282.494837504768
+           Coulomb energy =      111.694861820966
+    Exchange-Corr. energy =      -18.599486914680
+ Nuclear repulsion energy =       36.539349792041
 
  Numeric. integr. density =       19.999999998711
 
      Total iterative time =      1.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -126267,28 +96858,28 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.724015018245          -0.690221527393           0.000000000000
-          -0.690221527393           8.249423141164           0.000000000000
-           0.000000000000           0.000000000000         284.578411780704
- 
- 
+         284.724014970157          -0.690221585323           0.000000000000
+          -0.690221585323           8.249423138125           0.000000000000
+           0.000000000000           0.000000000000         284.578411725384
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06478911     1.53016541     0.00000000
     2 H                    1.0000     0.81702790     1.89877669     0.00000000
     3 H                    1.0000     0.05497299     0.57350698     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -126297,26 +96888,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05632168    -1.39486102     0.00000000
     2 H                    1.0000    -0.41141459    -1.73348609    -0.76364170
     3 H                    1.0000    -0.41141459    -1.73348609     0.76364170
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -126325,138 +96916,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -126493,10 +96958,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -126508,7 +96969,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -126540,16 +97000,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -126663,17 +97113,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -126706,12 +97145,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -126748,10 +97181,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -126776,43 +97205,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -126830,8 +97222,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -126839,12 +97229,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -126923,14 +97307,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -126984,9 +97360,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -127133,16 +97506,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -127184,7 +97547,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -127203,14 +97566,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -127223,7 +97586,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -127238,7 +97601,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -127254,34 +97617,34 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    140.3
-   Time prior to 1st pass:    140.3
+   Time after variat. SCF:    142.4
+   Time prior to 1st pass:    142.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545382
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054804
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264771337 -8.56D+01  3.96D-06  3.35D-07   140.5
- d= 0,ls=0.0,diis     2    -76.4264771705 -3.68D-08  6.68D-07  4.71D-09   140.6
- d= 0,ls=0.0,diis     3    -76.4264771713 -7.54D-10  1.92D-07  2.39D-10   140.7
+ d= 0,ls=0.0,diis     1    -76.4264771337 -8.56D+01  3.96D-06  3.35D-07   142.5
+ d= 0,ls=0.0,diis     2    -76.4264771706 -3.68D-08  6.68D-07  4.71D-09   142.6
+ d= 0,ls=0.0,diis     3    -76.4264771713 -7.53D-10  1.92D-07  2.39D-10   142.7
 
 
-         Total DFT energy =      -76.426477171270
-      One electron energy =     -123.035493480394
-           Coulomb energy =       46.735129743322
-    Exchange-Corr. energy =       -9.292581939906
- Nuclear repulsion energy =        9.166468505708
+         Total DFT energy =      -76.426477171327
+      One electron energy =     -123.035493480255
+           Coulomb energy =       46.735129743326
+    Exchange-Corr. energy =       -9.292581939907
+ Nuclear repulsion energy =        9.166468505509
 
  Numeric. integr. density =       10.000000013631
 
-     Total iterative time =      0.4s
+     Total iterative time =      0.3s
 
 
 
@@ -127291,26 +97654,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713166856670          -0.876120346437           0.000000000000
-          -0.876120346437           2.648185562732           0.000000000000
-           0.000000000000           0.000000000000           6.361352419402
- 
+           3.713166856227          -0.876120346848           0.000000000000
+          -0.876120346848           2.648185563457           0.000000000000
+           0.000000000000           0.000000000000           6.361352419684
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -127330,12 +97681,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127348,18 +97693,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127372,19 +97705,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127397,9 +97717,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127413,14 +97730,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -127432,22 +97741,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127458,8 +97751,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -127511,7 +97802,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -127519,33 +97809,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127558,11 +97821,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127581,30 +97839,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127664,38 +97904,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -127721,16 +97929,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127748,8 +97946,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -127762,9 +97958,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -127811,7 +98004,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -127879,8 +98072,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -127899,14 +98090,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -127930,16 +98113,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -127989,17 +98162,11 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128011,11 +98178,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -128028,9 +98190,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -128050,12 +98209,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128074,12 +98227,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128122,18 +98269,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128152,7 +98287,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -128171,14 +98306,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -128193,7 +98328,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -128208,7 +98343,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -128224,34 +98359,34 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    140.8
-   Time prior to 1st pass:    140.8
+   Time after variat. SCF:    142.8
+   Time prior to 1st pass:    142.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545382
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265920673 -8.56D+01  6.72D-06  4.52D-07   141.2
- d= 0,ls=0.0,diis     2    -76.4265921121 -4.48D-08  1.63D-06  2.53D-08   141.6
- d= 0,ls=0.0,diis     3    -76.4265921120  7.18D-11  6.13D-07  3.16D-08   141.9
+ d= 0,ls=0.0,diis     1    -76.4265920673 -8.56D+01  6.72D-06  4.52D-07   143.2
+ d= 0,ls=0.0,diis     2    -76.4265921121 -4.48D-08  1.63D-06  2.53D-08   143.6
+ d= 0,ls=0.0,diis     3    -76.4265921121  7.17D-11  6.13D-07  3.16D-08   144.0
 
 
-         Total DFT energy =      -76.426592112008
-      One electron energy =     -123.036948314473
-           Coulomb energy =       46.736780047769
-    Exchange-Corr. energy =       -9.292892351012
- Nuclear repulsion energy =        9.166468505708
+         Total DFT energy =      -76.426592112068
+      One electron energy =     -123.036948314789
+           Coulomb energy =       46.736780048288
+    Exchange-Corr. energy =       -9.292892351076
+ Nuclear repulsion energy =        9.166468505509
 
  Numeric. integr. density =       10.000000014633
 
-     Total iterative time =      1.1s
+     Total iterative time =      1.2s
 
 
 
@@ -128261,22 +98396,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713166856670          -0.876120346437           0.000000000000
-          -0.876120346437           2.648185562732           0.000000000000
-           0.000000000000           0.000000000000           6.361352419402
- 
+           3.713166856227          -0.876120346848           0.000000000000
+          -0.876120346848           2.648185563457           0.000000000000
+           0.000000000000           0.000000000000           6.361352419684
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -128308,28 +98435,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128486,107 +98591,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128640,10 +98644,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -128669,12 +98669,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128695,22 +98689,10 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128735,12 +98717,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128764,8 +98740,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -128773,13 +98747,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128804,12 +98771,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128822,27 +98783,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128867,33 +98813,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -128930,14 +98855,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129028,12 +98945,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129069,10 +98980,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129122,7 +99029,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -129141,14 +99048,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -129161,7 +99068,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -129176,7 +99083,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -129192,35 +99099,35 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    142.1
-   Time prior to 1st pass:    142.1
+   Time after variat. SCF:    144.1
+   Time prior to 1st pass:    144.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545382
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265296644 -8.56D+01  1.71D-05  3.33D-06   142.2
- d= 0,ls=0.0,diis     2    -76.4265300072 -3.43D-07  2.09D-06  5.58D-08   142.3
- d= 0,ls=0.0,diis     3    -76.4265300149 -7.69D-09  1.00D-06  2.10D-09   142.4
- d= 0,ls=0.0,diis     4    -76.4265300152 -3.54D-10  3.31D-07  4.69D-10   142.5
+ d= 0,ls=0.0,diis     1    -76.4265296644 -8.56D+01  1.71D-05  3.33D-06   144.2
+ d= 0,ls=0.0,diis     2    -76.4265300071 -3.43D-07  2.09D-06  5.58D-08   144.3
+ d= 0,ls=0.0,diis     3    -76.4265300148 -7.69D-09  1.00D-06  2.10D-09   144.5
+ d= 0,ls=0.0,diis     4    -76.4265300152 -3.54D-10  3.31D-07  4.69D-10   144.6
 
 
-         Total DFT energy =      -76.426530015205
-      One electron energy =     -123.077971418624
-           Coulomb energy =       46.756384112570
-    Exchange-Corr. energy =       -9.295103427779
- Nuclear repulsion energy =        9.190160718629
+         Total DFT energy =      -76.426530015181
+      One electron energy =     -123.077971415872
+           Coulomb energy =       46.756384110795
+    Exchange-Corr. energy =       -9.295103427559
+ Nuclear repulsion energy =        9.190160717454
 
  Numeric. integr. density =       10.000000014539
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.4s
 
 
 
@@ -129230,32 +99137,14 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.930515932408          -1.012482535911           0.000000000000
-          -1.012482535911           5.596035766842           0.000000000000
-           0.000000000000           0.000000000000           2.131525320545
- 
+           4.930515939460          -1.012482537388           0.000000000000
+          -1.012482537388           5.596035763563           0.000000000000
+           0.000000000000           0.000000000000           2.131525320125
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129303,6 +99192,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129328,12 +99218,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129356,6 +99240,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129381,13 +99266,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129423,15 +99301,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129445,12 +99314,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129484,36 +99347,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129526,13 +99368,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129548,7 +99383,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -129566,7 +99401,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -129584,13 +99419,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -129599,14 +99428,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129616,14 +99437,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -129638,11 +99455,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129655,15 +99470,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129675,13 +99481,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129698,7 +99497,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -129710,8 +99509,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -129720,13 +99517,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129739,9 +99529,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -129755,12 +99542,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129775,18 +99556,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -129821,34 +99590,22 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -129863,7 +99620,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129876,17 +99632,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129896,13 +99641,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129915,12 +99656,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129930,8 +99665,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -129941,15 +99674,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129962,13 +99686,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -129993,18 +99710,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130014,12 +99719,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -130027,15 +99727,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -130049,12 +99740,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130067,12 +99752,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130091,7 +99770,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -130110,14 +99789,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -130132,7 +99811,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -130147,7 +99826,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -130163,32 +99842,32 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    142.6
-   Time prior to 1st pass:    142.7
+   Time after variat. SCF:    144.7
+   Time prior to 1st pass:    144.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545382
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266399437 -8.56D+01  1.15D-05  3.37D-06   143.1
- d= 0,ls=0.0,diis     2    -76.4266402977 -3.54D-07  4.88D-06  1.50D-07   143.4
- d= 0,ls=0.0,diis     3    -76.4266403004 -2.64D-09  1.62D-06  1.65D-07   143.8
- d= 0,ls=0.0,diis     4    -76.4266403138 -1.34D-08  5.38D-07  1.44D-09   144.2
- d= 0,ls=0.0,diis     5    -76.4266403140 -2.04D-10  2.00D-07  7.50D-11   144.5
+ d= 0,ls=0.0,diis     1    -76.4266399437 -8.56D+01  1.15D-05  3.37D-06   145.1
+ d= 0,ls=0.0,diis     2    -76.4266402977 -3.54D-07  4.88D-06  1.50D-07   145.5
+ d= 0,ls=0.0,diis     3    -76.4266403004 -2.64D-09  1.62D-06  1.65D-07   145.8
+ d= 0,ls=0.0,diis     4    -76.4266403138 -1.34D-08  5.38D-07  1.44D-09   146.2
+ d= 0,ls=0.0,diis     5    -76.4266403140 -2.04D-10  2.00D-07  7.50D-11   146.6
 
 
-         Total DFT energy =      -76.426640313982
-      One electron energy =     -123.079457152978
-           Coulomb energy =       46.758079494452
-    Exchange-Corr. energy =       -9.295423374085
- Nuclear repulsion energy =        9.190160718629
+         Total DFT energy =      -76.426640313959
+      One electron energy =     -123.079457150878
+           Coulomb energy =       46.758079493419
+    Exchange-Corr. energy =       -9.295423373954
+ Nuclear repulsion energy =        9.190160717454
 
  Numeric. integr. density =       10.000000015144
 
@@ -130202,36 +99881,36 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.930515932408          -1.012482535911           0.000000000000
-          -1.012482535911           5.596035766842           0.000000000000
-           0.000000000000           0.000000000000           2.131525320545
+           4.930515939460          -1.012482537388           0.000000000000
+          -1.012482537388           5.596035763563           0.000000000000
+           0.000000000000           0.000000000000           2.131525320125
 
-             BSSE error =       0.000225239515
-  Supermolecular energy =    -152.860112806405
-       Corrected energy =    -152.859887566889
+             BSSE error =       0.000114940741
+  Supermolecular energy =    -152.860112806442
+       Corrected energy =    -152.859997865701
 
  Line search: 
-     step= 1.00 grad=-3.8D-08 hess= 3.9D-09 energy=   -152.859888 mode=accept  
- new step= 1.00                   predicted energy=   -152.859888
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 1.00 grad=-3.8D-08 hess= 7.5D-08 energy=   -152.859998 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   4
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06478911     1.53016541     0.00000000
@@ -130240,69 +99919,45 @@ m value: 0  standard basis set name: "aug-pc-2"
     4 O                    8.0000     0.05632168    -1.39486102     0.00000000
     5 H                    1.0000    -0.41141459    -1.73348609    -0.76364170
     6 H                    1.0000    -0.41141459    -1.73348609     0.76364170
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5393497917
+
+ Effective nuclear repulsion energy (a.u.)      36.5393497920
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0350879325     0.1658170444     0.0000000000
- 
+    -0.0350879391     0.1658170570     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -130316,24 +99971,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130364,82 +100001,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130452,16 +100013,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130473,34 +100024,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -130532,8 +100067,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130541,10 +100074,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -130562,18 +100091,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130585,18 +100102,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -130844,17 +100355,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130879,12 +100379,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -130896,13 +100390,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -130928,24 +100415,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131018,12 +100487,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131090,18 +100553,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131133,12 +100584,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -131157,14 +100608,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -131177,7 +100628,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -131192,7 +100643,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -131208,59 +100659,59 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    144.8
-   Time prior to 1st pass:    144.8
+
+   Time after variat. SCF:    146.9
+   Time prior to 1st pass:    146.9
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545382
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601128064 -1.89D+02  6.31D-08  3.56D-11   145.2
- d= 0,ls=0.0,diis     2   -152.8601128064 -4.15D-11  2.68D-08  5.13D-11   145.5
+ d= 0,ls=0.0,diis     1   -152.8601128064 -1.89D+02  6.31D-08  3.56D-11   147.2
+ d= 0,ls=0.0,diis     2   -152.8601128065 -5.41D-11  2.67D-08  5.13D-11   147.6
 
 
-         Total DFT energy =     -152.860112806416
-      One electron energy =     -282.494837955787
-           Coulomb energy =      111.694862473019
-    Exchange-Corr. energy =      -18.599487115313
- Nuclear repulsion energy =       36.539349791664
+         Total DFT energy =     -152.860112806454
+      One electron energy =     -282.494837957099
+           Coulomb energy =      111.694862473778
+    Exchange-Corr. energy =      -18.599487115174
+ Nuclear repulsion energy =       36.539349792041
 
  Numeric. integr. density =       19.999999998711
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
@@ -131268,9 +100719,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-         284.724015018245          -0.690221527393           0.000000000000
-          -0.690221527393           8.249423141164           0.000000000000
-           0.000000000000           0.000000000000         284.578411780704
+         284.724014970157          -0.690221585323           0.000000000000
+          -0.690221585323           8.249423138125           0.000000000000
+           0.000000000000           0.000000000000         284.578411725384
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -131326,22 +100777,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131366,14 +100801,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131392,11 +100819,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131409,16 +100831,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131436,22 +100848,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -131468,18 +100867,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131551,8 +100938,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -131566,18 +100951,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131638,12 +101011,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131674,28 +101041,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131720,14 +101065,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131746,16 +101083,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131780,16 +101107,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131843,10 +101160,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -131878,66 +101191,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -131980,12 +101233,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -132070,18 +101317,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -132100,18 +101335,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -132130,14 +101353,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -132150,7 +101373,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -132165,7 +101388,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -132174,12 +101397,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -132197,33 +101420,33 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.106433  -2.635905   0.000000    0.000014  -0.000056   0.000000
    5 H      -0.777461  -3.275814  -1.443074   -0.000008  -0.000022   0.000019
    6 H      -0.777461  -3.275814   1.443074   -0.000008  -0.000022  -0.000019
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000    -0.06478911     1.53016541     0.00000000
     2 H                    1.0000     0.81702790     1.89877669     0.00000000
     3 H                    1.0000     0.05497299     0.57350698     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -132232,26 +101455,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.05632168    -1.39486102     0.00000000
     2 H                    1.0000    -0.41141459    -1.73348609    -0.76364170
     3 H                    1.0000    -0.41141459    -1.73348609     0.76364170
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -132260,132 +101483,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -132489,15 +101592,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -132683,9 +101777,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -132741,12 +101832,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -132783,27 +101868,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -132834,12 +101898,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -132889,10 +101947,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -132906,10 +101960,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -132921,14 +101971,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -132936,9 +101978,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -132961,21 +102000,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133012,17 +102036,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133059,20 +102072,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133090,10 +102089,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -133119,7 +102114,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -133138,14 +102133,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -133158,7 +102153,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -133173,7 +102168,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -133189,29 +102184,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    147.2
-   Time prior to 1st pass:    147.2
+   Time after variat. SCF:    149.3
+   Time prior to 1st pass:    149.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545382
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264771713 -8.56D+01  9.66D-08  1.05D-10   147.3
- d= 0,ls=0.0,diis     2    -76.4264771713  3.55D-12  5.19D-08  1.57D-10   147.4
+ d= 0,ls=0.0,diis     1    -76.4264771713 -8.56D+01  9.66D-08  1.05D-10   149.4
+ d= 0,ls=0.0,diis     2    -76.4264771713  3.88D-12  5.19D-08  1.57D-10   149.5
 
 
-         Total DFT energy =      -76.426477171288
-      One electron energy =     -123.035489294662
-           Coulomb energy =       46.735124976079
-    Exchange-Corr. energy =       -9.292581358413
- Nuclear repulsion energy =        9.166468505708
+         Total DFT energy =      -76.426477171345
+      One electron energy =     -123.035489294530
+           Coulomb energy =       46.735124976092
+    Exchange-Corr. energy =       -9.292581358416
+ Nuclear repulsion energy =        9.166468505509
 
  Numeric. integr. density =       10.000000013631
 
@@ -133225,15 +102220,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713166856670          -0.876120346437           0.000000000000
-          -0.876120346437           2.648185562732           0.000000000000
-           0.000000000000           0.000000000000           6.361352419402
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+           3.713166856227          -0.876120346848           0.000000000000
+          -0.876120346848           2.648185563457           0.000000000000
+           0.000000000000           0.000000000000           6.361352419684
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -133247,12 +102236,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133277,34 +102260,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133320,8 +102281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -133343,12 +102302,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133367,12 +102320,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133385,11 +102332,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133434,19 +102376,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -133460,19 +102389,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133482,8 +102407,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -133498,16 +102422,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -133526,32 +102445,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -133577,13 +102482,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133602,11 +102500,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133655,18 +102548,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133691,12 +102572,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133751,15 +102626,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133772,12 +102638,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133796,27 +102656,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133826,18 +102665,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -133859,17 +102686,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133923,7 +102739,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -133931,12 +102746,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -133967,23 +102776,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134014,13 +102806,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134045,30 +102830,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -134087,14 +102854,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -134107,7 +102874,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -134122,7 +102889,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -134131,12 +102898,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -134150,31 +102917,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O      -0.122434   2.891593   0.000000    0.000419   0.007887  -0.000000
    2 H       1.543959   3.588168   0.000000   -0.001009   0.000009  -0.000000
    3 H       0.103884   1.083771   0.000000    0.000589  -0.007896   0.000000
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -134182,30 +102937,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134224,8 +102955,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134241,15 +102970,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -134300,49 +103021,24 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134354,11 +103050,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -134366,14 +103057,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134386,24 +103069,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134428,12 +103099,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134452,12 +103117,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134476,12 +103135,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134500,12 +103153,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134542,9 +103189,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134557,12 +103201,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134587,12 +103225,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134628,15 +103260,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -134651,10 +103279,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -134667,11 +103291,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -134679,14 +103298,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -134710,12 +103321,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134728,10 +103333,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134750,8 +103351,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134764,12 +103363,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134782,28 +103375,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -134812,12 +103393,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134866,12 +103441,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134884,12 +103453,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134917,7 +103480,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -134926,12 +103489,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134944,14 +103501,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -134987,16 +103536,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135016,7 +103555,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -135035,14 +103574,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -135057,7 +103596,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -135072,7 +103611,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -135088,29 +103627,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    147.9
-   Time prior to 1st pass:    147.9
+   Time after variat. SCF:    150.1
+   Time prior to 1st pass:    150.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545382
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265921146 -8.56D+01  1.29D-07  5.53D-11   148.3
- d= 0,ls=0.0,diis     2    -76.4265921146 -4.39D-12  2.74D-08  5.31D-11   148.7
+ d= 0,ls=0.0,diis     1    -76.4265921146 -8.56D+01  1.29D-07  5.53D-11   150.4
+ d= 0,ls=0.0,diis     2    -76.4265921146 -4.18D-12  2.74D-08  5.31D-11   150.8
 
 
-         Total DFT energy =      -76.426592114572
-      One electron energy =     -123.037302004470
-           Coulomb energy =       46.737182897880
-    Exchange-Corr. energy =       -9.292941513689
- Nuclear repulsion energy =        9.166468505708
+         Total DFT energy =      -76.426592114631
+      One electron energy =     -123.037302004154
+           Coulomb energy =       46.737182897679
+    Exchange-Corr. energy =       -9.292941513666
+ Nuclear repulsion energy =        9.166468505509
 
  Numeric. integr. density =       10.000000014633
 
@@ -135124,9 +103663,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           3.713166856670          -0.876120346437           0.000000000000
-          -0.876120346437           2.648185562732           0.000000000000
-           0.000000000000           0.000000000000           6.361352419402
+           3.713166856227          -0.876120346848           0.000000000000
+          -0.876120346848           2.648185563457           0.000000000000
+           0.000000000000           0.000000000000           6.361352419684
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135146,18 +103685,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135168,12 +103695,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135185,12 +103706,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -135206,34 +103721,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135246,19 +103737,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135290,17 +103768,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135308,11 +103780,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135330,12 +103797,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135349,10 +103810,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135364,28 +103821,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -135406,9 +103845,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135428,43 +103864,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135480,7 +103891,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135488,11 +103899,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135503,7 +103909,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135530,12 +103936,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135562,12 +103966,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135591,10 +103989,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135605,7 +103999,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135625,8 +104019,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135643,7 +104036,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135661,7 +104054,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135676,16 +104069,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135699,11 +104082,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -135724,30 +104102,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -135758,14 +104117,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135778,12 +104129,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135796,12 +104141,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135811,11 +104150,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135866,17 +104201,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135888,7 +104212,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -135905,10 +104228,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135924,7 +104246,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -135939,7 +104261,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -135958,16 +104279,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -135986,14 +104297,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -136008,7 +104319,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -136023,7 +104334,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -136032,12 +104343,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -136054,31 +104365,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 bqO     0.106433  -2.635905   0.000000   -0.000004  -0.000053   0.000000
    5 bqH    -0.777461  -3.275814  -1.443074    0.000000  -0.000004   0.000001
    6 bqH    -0.777461  -3.275814   1.443074    0.000000  -0.000004  -0.000001
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.78   |
+                 |  CPU   |       0.00   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.78   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -136099,10 +104398,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -136122,18 +104417,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136150,13 +104433,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -136170,12 +104453,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136194,12 +104471,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136236,17 +104507,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136262,8 +104522,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -136271,14 +104530,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -136341,7 +104592,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -136356,12 +104607,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136404,10 +104649,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136417,23 +104658,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136452,33 +104685,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136496,21 +104714,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -136518,13 +104727,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -136537,7 +104741,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -136545,7 +104748,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -136566,8 +104769,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136586,12 +104787,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136600,7 +104795,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -136610,9 +104804,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -136620,18 +104811,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136650,11 +104829,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136667,18 +104841,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136699,29 +104861,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -136729,8 +104874,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -136746,12 +104889,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136764,46 +104901,22 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -136818,19 +104931,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
@@ -136840,17 +104941,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -136859,13 +104955,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136890,12 +104979,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -136920,7 +105003,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -136939,14 +105022,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -136959,7 +105042,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -136974,7 +105057,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -136990,33 +105073,33 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    150.5
-   Time prior to 1st pass:    150.5
+   Time after variat. SCF:    152.7
+   Time prior to 1st pass:    152.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545382
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265300152 -8.56D+01  1.74D-07  1.45D-10   150.6
- d= 0,ls=0.0,diis     2    -76.4265300152  1.90D-12  6.42D-08  2.05D-10   150.7
+ d= 0,ls=0.0,diis     1    -76.4265300152 -8.56D+01  1.74D-07  1.45D-10   152.9
+ d= 0,ls=0.0,diis     2    -76.4265300152  2.30D-12  6.42D-08  2.05D-10   153.0
 
 
-         Total DFT energy =      -76.426530015244
-      One electron energy =     -123.077965686071
-           Coulomb energy =       46.756377577320
-    Exchange-Corr. energy =       -9.295102625121
- Nuclear repulsion energy =        9.190160718629
+         Total DFT energy =      -76.426530015220
+      One electron energy =     -123.077965683920
+           Coulomb energy =       46.756377576230
+    Exchange-Corr. energy =       -9.295102624984
+ Nuclear repulsion energy =        9.190160717454
 
  Numeric. integr. density =       10.000000014539
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
@@ -137026,27 +105109,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.930515932408          -1.012482535911           0.000000000000
-          -1.012482535911           5.596035766842           0.000000000000
-           0.000000000000           0.000000000000           2.131525320545
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
+           4.930515939460          -1.012482537388           0.000000000000
+          -1.012482537388           5.596035763563           0.000000000000
+           0.000000000000           0.000000000000           2.131525320125
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137071,8 +105136,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137081,10 +105144,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137092,12 +105151,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137108,14 +105161,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -137132,10 +105178,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137149,24 +105191,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137179,24 +105203,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137209,12 +105221,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137283,15 +105289,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137304,7 +105301,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137317,15 +105313,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137336,13 +105327,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137362,28 +105346,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -137416,12 +105383,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137440,12 +105401,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137459,16 +105414,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -137498,12 +105443,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137516,12 +105455,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137534,29 +105467,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137569,12 +105485,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137593,30 +105503,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137628,17 +105520,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137651,14 +105532,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -137705,13 +105578,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -137750,12 +105617,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137771,18 +105632,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -137815,7 +105673,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -137867,9 +105724,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -137888,14 +105743,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -137908,7 +105763,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -137923,7 +105778,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -137932,12 +105787,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -137951,374 +105806,19 @@ m value: 0  standard basis set name: "aug-pc-2"
    1 O       0.106433  -2.635905   0.000000    0.000179   0.000130   0.000000
    2 H      -0.777461  -3.275814  -1.443074   -0.000090  -0.000065  -0.001195
    3 H      -0.777461  -3.275814   1.443074   -0.000090  -0.000065   0.001195
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -138509,14 +106009,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -138535,6 +106036,78 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -138661,6 +106234,60 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -138817,7 +106444,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -138836,14 +106463,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -138858,7 +106485,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -138873,7 +106500,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -138889,29 +106516,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    151.2
-   Time prior to 1st pass:    151.2
+   Time after variat. SCF:    153.6
+   Time prior to 1st pass:    153.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545382
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266403140 -8.56D+01  3.84D-08  9.56D-13   151.6
- d= 0,ls=0.0,diis     2    -76.4266403140  9.95D-14  1.51D-08  1.30D-13   152.0
+ d= 0,ls=0.0,diis     1    -76.4266403140 -8.56D+01  3.84D-08  9.56D-13   154.0
+ d= 0,ls=0.0,diis     2    -76.4266403140 -6.25D-13  1.51D-08  1.30D-13   154.4
 
 
-         Total DFT energy =      -76.426640313995
-      One electron energy =     -123.079456276108
-           Coulomb energy =       46.758078454896
-    Exchange-Corr. energy =       -9.295423211411
- Nuclear repulsion energy =        9.190160718629
+         Total DFT energy =      -76.426640313972
+      One electron energy =     -123.079456274012
+           Coulomb energy =       46.758078453867
+    Exchange-Corr. energy =       -9.295423211281
+ Nuclear repulsion energy =        9.190160717454
 
  Numeric. integr. density =       10.000000015144
 
@@ -138925,9 +106552,9 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  moments of inertia (a.u.)
  ------------------
-           4.930515932408          -1.012482535911           0.000000000000
-          -1.012482535911           5.596035766842           0.000000000000
-           0.000000000000           0.000000000000           2.131525320545
+           4.930515939460          -1.012482537388           0.000000000000
+          -1.012482537388           5.596035763563           0.000000000000
+           0.000000000000           0.000000000000           2.131525320125
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -138947,17 +106574,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -138969,19 +106585,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -139001,18 +106604,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139067,18 +106658,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139103,18 +106682,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139187,12 +106754,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139205,14 +106766,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139303,12 +106856,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139392,10 +106939,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -139475,22 +107018,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139569,11 +107096,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139586,30 +107108,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139628,15 +107132,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139649,11 +107144,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -139677,98 +107167,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -139787,14 +107186,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -139809,7 +107208,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -139824,7 +107223,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -139833,12 +107232,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -139855,13 +107254,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.106433  -2.635905   0.000000    0.000169   0.000128   0.000000
    5 H      -0.777461  -3.275814  -1.443074   -0.000088  -0.000084  -0.001187
    6 H      -0.777461  -3.275814   1.443074   -0.000088  -0.000084   0.001187
- 
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.78   |
+                 |  CPU   |       0.00   |       0.93   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.78   |
+                 |  WALL  |       0.01   |       0.93   |
                  ----------------------------------------
 
 
@@ -139875,18 +107274,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    4 O       0.106433  -2.635905   0.000000    0.000029  -0.000001   0.000000
    5 H      -0.777461  -3.275814  -1.443074   -0.000010   0.000001   0.000010
    6 H      -0.777461  -3.275814   1.443074   -0.000010   0.000001  -0.000010
- 
- 
 
-             BSSE error =       0.000225242035
-  Supermolecular energy =    -152.860112806416
-       Corrected energy =    -152.859887564381
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114943286
+  Supermolecular energy =    -152.860112806454
+       Corrected energy =    -152.859997863168
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -152.85988756 -3.1D-08  0.00001  0.00001  0.00052  0.00095    153.7
+@    4    -152.85999786  4.0D-08  0.00001  0.00001  0.00052  0.00095    156.2
                                      ok       ok                    
 
 
@@ -139895,7 +107294,7 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -139911,26 +107310,27 @@ m value: 0  standard basis set name: "aug-pc-2"
    11 Torsion                  1     3     4     5          58.49957   -0.00001
    12 Torsion                  1     3     4     6         -58.49957    0.00001
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+ Restricting overall step due to uphill motion.   alpha=  0.90
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -139938,36 +107338,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -140010,38 +107380,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -140127,14 +107465,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -140147,136 +107477,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -140519,37 +107722,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -140785,12 +107957,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -140809,14 +107981,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -140829,7 +108001,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -140844,7 +108016,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -140860,91 +108032,91 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    153.8
-   Time prior to 1st pass:    153.8
+
+   Time after variat. SCF:    156.4
+   Time prior to 1st pass:    156.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545382
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601124247 -1.89D+02  1.42D-05  3.17D-06   154.2
- d= 0,ls=0.0,diis     2   -152.8601127509 -3.26D-07  4.91D-06  1.52D-07   154.5
- d= 0,ls=0.0,diis     3   -152.8601127524 -1.49D-09  1.87D-06  1.76D-07   154.8
- d= 0,ls=0.0,diis     4   -152.8601127667 -1.43D-08  4.91D-07  9.21D-10   155.2
- d= 0,ls=0.0,diis     5   -152.8601127668 -1.35D-10  1.42D-07  1.27D-10   155.5
+ d= 0,ls=0.0,diis     1   -152.8601124956 -1.89D+02  1.28D-05  2.57D-06   156.8
+ d= 0,ls=0.0,diis     2   -152.8601127598 -2.64D-07  4.42D-06  1.23D-07   157.1
+ d= 0,ls=0.0,diis     3   -152.8601127610 -1.20D-09  1.68D-06  1.43D-07   157.5
+ d= 0,ls=0.0,diis     4   -152.8601127726 -1.16D-08  4.42D-07  7.46D-10   157.8
+ d= 0,ls=0.0,diis     5   -152.8601127727 -1.09D-10  1.27D-07  1.03D-10   158.2
 
 
-         Total DFT energy =     -152.860112766790
-      One electron energy =     -282.494957272346
-           Coulomb energy =      111.695071870810
-    Exchange-Corr. energy =      -18.599485437574
- Nuclear repulsion energy =       36.539258072320
+         Total DFT energy =     -152.860112772684
+      One electron energy =     -282.494946863087
+           Coulomb energy =      111.695052900484
+    Exchange-Corr. energy =      -18.599485864084
+ Nuclear repulsion energy =       36.539267054003
 
- Numeric. integr. density =       19.999999999634
+ Numeric. integr. density =       19.999999999736
+
+     Total iterative time =      1.7s
 
-     Total iterative time =      1.6s
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00489033 y =   0.06127406 z =   0.00000000
+ x =  -0.00485182 y =   0.06124119 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.724505207574          -0.749413754981           0.000000000000
-          -0.749413754981           8.244661102668           0.000000000000
-           0.000000000000           0.000000000000         284.573394131888
- 
- 
+         284.724462069002          -0.743494467819           0.000000000000
+          -0.743494467819           8.245136452862           0.000000000000
+           0.000000000000           0.000000000000         284.573900253037
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06469236     1.53030643     0.00000000
-    2 H                    1.0000     0.81697722     1.89927117     0.00000000
-    3 H                    1.0000     0.05537854     0.57368431     0.00000000
- 
+    1 O                    8.0000    -0.06470203     1.53029235     0.00000000
+    2 H                    1.0000     0.81698229     1.89922175     0.00000000
+    3 H                    1.0000     0.05533799     0.57366660     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -140953,26 +108125,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05573531    -1.39458372     0.00000000
-    2 H                    1.0000    -0.41134722    -1.73403116    -0.76367562
-    3 H                    1.0000    -0.41134722    -1.73403116     0.76367562
- 
+    1 O                    8.0000     0.05579396    -1.39461145     0.00000000
+    2 H                    1.0000    -0.41135397    -1.73397669    -0.76367226
+    3 H                    1.0000    -0.41135397    -1.73397669     0.76367226
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -140981,24 +108153,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -141018,21 +108178,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141040,14 +108185,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -141059,13 +108196,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141102,17 +108232,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141124,7 +108243,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -141142,11 +108260,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -141155,9 +108268,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141169,15 +108279,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -141207,13 +108313,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -141300,12 +108406,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141324,12 +108424,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141360,12 +108454,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141396,12 +108484,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141460,39 +108542,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -141522,12 +108574,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141559,17 +108605,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -141579,32 +108614,18 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -141612,25 +108633,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141640,8 +108642,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -141662,9 +108662,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -141672,13 +108669,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141690,17 +108680,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -141713,14 +108692,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -141732,12 +108703,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141756,12 +108721,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141786,18 +108745,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -141809,9 +108756,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -141840,7 +108784,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -141859,14 +108803,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -141879,7 +108823,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -141894,7 +108838,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -141910,171 +108854,51 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    155.7
-   Time prior to 1st pass:    155.7
+   Time after variat. SCF:    158.4
+   Time prior to 1st pass:    158.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545382
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514439
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770508 -8.56D+01  3.51D-06  2.57D-07   155.8
- d= 0,ls=0.0,diis     2    -76.4264770790 -2.82D-08  6.01D-07  3.58D-09   155.9
- d= 0,ls=0.0,diis     3    -76.4264770796 -5.72D-10  1.66D-07  1.93D-10   156.0
+ d= 0,ls=0.0,diis     1    -76.4264770655 -8.56D+01  3.16D-06  2.08D-07   158.5
+ d= 0,ls=0.0,diis     2    -76.4264770884 -2.29D-08  5.41D-07  2.90D-09   158.6
+ d= 0,ls=0.0,diis     3    -76.4264770888 -4.63D-10  1.50D-07  1.57D-10   158.7
 
 
-         Total DFT energy =      -76.426477079600
-      One electron energy =     -123.035504424767
-           Coulomb energy =       46.735168078137
-    Exchange-Corr. energy =       -9.292585887869
- Nuclear repulsion energy =        9.166445154899
+         Total DFT energy =      -76.426477088832
+      One electron energy =     -123.035505619957
+           Coulomb energy =       46.735166851182
+    Exchange-Corr. energy =       -9.292585809931
+ Nuclear repulsion energy =        9.166447489875
 
- Numeric. integr. density =       10.000000013636
+ Numeric. integr. density =       10.000000013635
 
-     Total iterative time =      0.4s
+     Total iterative time =      0.3s
 
 
 
  center of mass
  --------------
- x =  -0.01632254 y =   2.82971844 z =   0.00000000
+ x =  -0.01634253 y =   2.82968772 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.713947393779          -0.875939306250           0.000000000000
-          -0.875939306250           2.647451294970           0.000000000000
-           0.000000000000           0.000000000000           6.361398688749
- 
+           3.713869349763          -0.875957433048           0.000000000000
+          -0.875957433048           2.647524712149           0.000000000000
+           0.000000000000           0.000000000000           6.361394061912
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -142094,12 +108918,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -142226,17 +109044,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -142315,12 +109122,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -142434,7 +109235,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -142646,24 +109446,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -142730,72 +109512,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -142808,7 +109524,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -142827,14 +109543,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -142849,7 +109565,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -142864,7 +109580,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -142880,32 +109596,32 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    156.1
-   Time prior to 1st pass:    156.1
+   Time after variat. SCF:    158.8
+   Time prior to 1st pass:    158.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545382
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474175
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265919721 -8.56D+01  9.20D-06  3.32D-07   156.6
- d= 0,ls=0.0,diis     2    -76.4265920091 -3.70D-08  9.12D-07  5.43D-09   156.9
- d= 0,ls=0.0,diis     3    -76.4265920098 -7.62D-10  1.94D-07  1.49D-09   157.3
+ d= 0,ls=0.0,diis     1    -76.4265919898 -8.56D+01  8.28D-06  2.69D-07   159.2
+ d= 0,ls=0.0,diis     2    -76.4265920198 -2.99D-08  8.21D-07  4.41D-09   159.6
+ d= 0,ls=0.0,diis     3    -76.4265920204 -6.17D-10  1.75D-07  1.22D-09   159.9
 
 
-         Total DFT energy =      -76.426592009838
-      One electron energy =     -123.037360898231
-           Coulomb energy =       46.737275863915
-    Exchange-Corr. energy =       -9.292952130421
- Nuclear repulsion energy =        9.166445154899
+         Total DFT energy =      -76.426592020385
+      One electron energy =     -123.037356902510
+           Coulomb energy =       46.737268725709
+    Exchange-Corr. energy =       -9.292951333459
+ Nuclear repulsion energy =        9.166447489875
 
- Numeric. integr. density =       10.000000014641
+ Numeric. integr. density =       10.000000014690
 
      Total iterative time =      1.2s
 
@@ -142913,42 +109629,18 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01632254 y =   2.82971844 z =   0.00000000
+ x =  -0.01634253 y =   2.82968772 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.713947393779          -0.875939306250           0.000000000000
-          -0.875939306250           2.647451294970           0.000000000000
-           0.000000000000           0.000000000000           6.361398688749
- 
+           3.713869349763          -0.875957433048           0.000000000000
+          -0.875957433048           2.647524712149           0.000000000000
+           0.000000000000           0.000000000000           6.361394061912
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -142962,12 +109654,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -142977,7 +109663,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -143004,12 +109690,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143040,12 +109720,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143058,13 +109732,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143095,33 +109762,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143145,14 +109791,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -143172,18 +109810,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143196,12 +109822,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143262,24 +109882,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143304,16 +109912,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143325,8 +109923,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -143352,23 +109948,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -143388,29 +109972,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -143436,12 +110007,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143478,12 +110043,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143506,29 +110065,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -143543,16 +110080,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -143566,14 +110098,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143601,7 +110125,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -143646,9 +110170,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143657,9 +110178,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -143667,31 +110185,15 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -143704,24 +110206,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -143739,17 +110233,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -143761,9 +110252,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
 
@@ -143778,7 +110266,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -143797,14 +110285,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -143817,7 +110305,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -143832,7 +110320,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -143848,172 +110336,52 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    157.4
-   Time prior to 1st pass:    157.4
+   Time after variat. SCF:    160.1
+   Time prior to 1st pass:    160.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545372
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265295872 -8.56D+01  1.57D-05  2.78D-06   157.6
- d= 0,ls=0.0,diis     2    -76.4265298736 -2.86D-07  1.92D-06  4.65D-08   157.7
- d= 0,ls=0.0,diis     3    -76.4265298800 -6.43D-09  9.16D-07  1.54D-09   157.8
- d= 0,ls=0.0,diis     4    -76.4265298803 -2.96D-10  3.45D-07  1.91D-10   157.9
+ d= 0,ls=0.0,diis     1    -76.4265296564 -8.56D+01  1.41D-05  2.25D-06   160.2
+ d= 0,ls=0.0,diis     2    -76.4265298884 -2.32D-07  1.72D-06  3.77D-08   160.3
+ d= 0,ls=0.0,diis     3    -76.4265298936 -5.21D-09  8.25D-07  1.25D-09   160.4
+ d= 0,ls=0.0,diis     4    -76.4265298938 -2.40D-10  3.12D-07  1.53D-10   160.5
 
 
-         Total DFT energy =      -76.426529880323
-      One electron energy =     -123.077926643941
-           Coulomb energy =       46.756340131405
-    Exchange-Corr. energy =       -9.295096932507
- Nuclear repulsion energy =        9.190153564720
+         Total DFT energy =      -76.426529893826
+      One electron energy =     -123.077927972928
+           Coulomb energy =       46.756340958805
+    Exchange-Corr. energy =       -9.295097145773
+ Nuclear repulsion energy =        9.190154266070
 
  Numeric. integr. density =       10.000000014545
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.4s
 
 
 
  center of mass
  --------------
- x =   0.00654188 y =  -2.70717032 z =   0.00000000
+ x =   0.00663888 y =  -2.70720534 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.934453408873          -1.013522822248           0.000000000000
-          -1.013522822248           5.592502010561           0.000000000000
-           0.000000000000           0.000000000000           2.131183241079
- 
+           4.934059774232          -1.013419279714           0.000000000000
+          -1.013419279714           5.592855646070           0.000000000000
+           0.000000000000           0.000000000000           2.131217151474
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -144339,13 +110707,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -144496,17 +110857,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -144519,20 +110869,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -144550,24 +110886,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -144611,58 +110929,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -144717,12 +110983,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -144747,7 +111007,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -144766,14 +111026,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -144788,7 +111048,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -144803,7 +111063,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -144819,134 +111079,120 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    158.0
-   Time prior to 1st pass:    158.0
+   Time after variat. SCF:    160.6
+   Time prior to 1st pass:    160.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545372
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266398028 -8.56D+01  1.28D-05  2.86D-06   158.4
- d= 0,ls=0.0,diis     2    -76.4266400988 -2.96D-07  4.81D-06  1.51D-07   158.8
- d= 0,ls=0.0,diis     3    -76.4266401000 -1.18D-09  1.66D-06  1.76D-07   159.2
- d= 0,ls=0.0,diis     4    -76.4266401143 -1.43D-08  4.78D-07  8.64D-10   159.6
- d= 0,ls=0.0,diis     5    -76.4266401144 -1.42D-10  1.70D-07  5.71D-11   159.9
+ d= 0,ls=0.0,diis     1    -76.4266398820 -8.56D+01  1.15D-05  2.31D-06   161.0
+ d= 0,ls=0.0,diis     2    -76.4266401217 -2.40D-07  4.33D-06  1.22D-07   161.5
+ d= 0,ls=0.0,diis     3    -76.4266401227 -9.53D-10  1.49D-06  1.42D-07   161.9
 
 
-         Total DFT energy =      -76.426640114404
-      One electron energy =     -123.079457890832
-           Coulomb energy =       46.758087262262
-    Exchange-Corr. energy =       -9.295423050554
- Nuclear repulsion energy =        9.190153564720
+         Total DFT energy =      -76.426640122699
+      One electron energy =     -123.080239281181
+           Coulomb energy =       46.758976480267
+    Exchange-Corr. energy =       -9.295531587855
+ Nuclear repulsion energy =        9.190154266070
 
- Numeric. integr. density =       10.000000015179
+ Numeric. integr. density =       10.000000015175
 
-     Total iterative time =      1.9s
+     Total iterative time =      1.3s
 
 
 
  center of mass
  --------------
- x =   0.00654188 y =  -2.70717032 z =   0.00000000
+ x =   0.00663888 y =  -2.70720534 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.934453408873          -1.013522822248           0.000000000000
-          -1.013522822248           5.592502010561           0.000000000000
-           0.000000000000           0.000000000000           2.131183241079
+           4.934059774232          -1.013419279714           0.000000000000
+          -1.013419279714           5.592855646070           0.000000000000
+           0.000000000000           0.000000000000           2.131217151474
 
-             BSSE error =       0.000225164319
-  Supermolecular energy =    -152.860112766790
-       Corrected energy =    -152.859887602471
+             BSSE error =       0.000114931553
+  Supermolecular energy =    -152.860112772684
+       Corrected energy =    -152.859997841131
 
  Line search: 
-     step= 1.00 grad=-5.6D-08 hess= 1.8D-08 energy=   -152.859888 mode=accept  
- new step= 1.00                   predicted energy=   -152.859888
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 0.90 grad=-5.6D-08 hess= 9.0D-08 energy=   -152.859998 mode=accept  
+ new step= 0.90                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   5
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06469236     1.53030643     0.00000000
-    2 H                    1.0000     0.81697722     1.89927117     0.00000000
-    3 H                    1.0000     0.05537854     0.57368431     0.00000000
-    4 O                    8.0000     0.05573531    -1.39458372     0.00000000
-    5 H                    1.0000    -0.41134722    -1.73403116    -0.76367562
-    6 H                    1.0000    -0.41134722    -1.73403116     0.76367562
- 
+    1 O                    8.0000    -0.06470203     1.53029235     0.00000000
+    2 H                    1.0000     0.81698229     1.89922175     0.00000000
+    3 H                    1.0000     0.05533799     0.57366660     0.00000000
+    4 O                    8.0000     0.05579396    -1.39461145     0.00000000
+    5 H                    1.0000    -0.41135397    -1.73397669    -0.76367226
+    6 H                    1.0000    -0.41135397    -1.73397669     0.76367226
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5392580723
+
+ Effective nuclear repulsion energy (a.u.)      36.5392670540
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0415646859     0.1713506175     0.0000000000
- 
+    -0.0409168040     0.1707975815     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -144957,11 +111203,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145010,12 +111254,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145027,10 +111265,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -145038,19 +111272,7 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -145062,22 +111284,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145090,9 +111296,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145110,17 +111313,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -145131,7 +111329,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -145149,15 +111347,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -145167,10 +111356,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145187,15 +111372,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -145207,14 +111383,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -145228,18 +111397,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -145262,23 +111422,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145297,25 +111440,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145333,14 +111463,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -145360,12 +111482,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145377,8 +111493,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -145392,24 +111506,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145440,24 +111536,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145472,7 +111550,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -145485,8 +111562,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -145497,23 +111572,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145531,10 +111595,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -145554,12 +111614,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145590,24 +111644,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -145659,13 +111695,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -145713,7 +111749,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -145725,13 +111761,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -145743,7 +111779,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -145770,12 +111806,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -145789,12 +111819,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -145813,14 +111843,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -145833,7 +111863,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -145848,7 +111878,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -145864,69 +111894,69 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    160.2
-   Time prior to 1st pass:    160.2
+
+   Time after variat. SCF:    162.1
+   Time prior to 1st pass:    162.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545372
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601127668 -1.89D+02  6.62D-08  2.96D-11   160.6
- d= 0,ls=0.0,diis     2   -152.8601127668  3.57D-11  2.23D-08  4.30D-11   160.9
+ d= 0,ls=0.0,diis     1   -152.8601127726 -1.89D+02  5.96D-08  2.40D-11   162.5
+ d= 0,ls=0.0,diis     2   -152.8601127727 -5.28D-11  2.01D-08  3.49D-11   162.8
 
 
-         Total DFT energy =     -152.860112766802
-      One electron energy =     -282.494959016965
-           Coulomb energy =      111.695074129399
-    Exchange-Corr. energy =      -18.599485951556
- Nuclear repulsion energy =       36.539258072320
+         Total DFT energy =     -152.860112772693
+      One electron energy =     -282.494948428297
+           Coulomb energy =      111.695054927643
+    Exchange-Corr. energy =      -18.599486326043
+ Nuclear repulsion energy =       36.539267054003
 
- Numeric. integr. density =       19.999999999634
+ Numeric. integr. density =       19.999999999736
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00489033 y =   0.06127406 z =   0.00000000
+ x =  -0.00485182 y =   0.06124119 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.724505207574          -0.749413754981           0.000000000000
-          -0.749413754981           8.244661102668           0.000000000000
-           0.000000000000           0.000000000000         284.573394131888
+         284.724462069002          -0.743494467819           0.000000000000
+          -0.743494467819           8.245136452862           0.000000000000
+           0.000000000000           0.000000000000         284.573900253037
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -145935,10 +111965,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -146047,14 +112073,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -146096,11 +112114,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146131,55 +112144,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -146235,13 +112204,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146266,12 +112228,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146325,7 +112281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -146399,15 +112354,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146450,14 +112396,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146470,17 +112408,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146558,10 +112485,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -146598,12 +112521,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -146653,121 +112570,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -146786,14 +112588,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -146806,7 +112608,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -146821,7 +112623,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -146830,12 +112632,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -146847,13 +112649,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122251   2.891860   0.000000    0.000018   0.000001   0.000000
-   2 H       1.543863   3.589102   0.000000    0.000001   0.000011   0.000000
-   3 H       0.104650   1.084106   0.000000   -0.000011   0.000088   0.000000
-   4 O       0.105324  -2.635381   0.000000   -0.000002  -0.000048   0.000000
-   5 H      -0.777334  -3.276844  -1.443138   -0.000003  -0.000026   0.000010
-   6 H      -0.777334  -3.276844   1.443138   -0.000003  -0.000026  -0.000010
- 
+   1 O      -0.122269   2.891833   0.000000    0.000019   0.000001   0.000000
+   2 H       1.543873   3.589009   0.000000    0.000001   0.000011   0.000000
+   3 H       0.104574   1.084073   0.000000   -0.000012   0.000088   0.000000
+   4 O       0.105435  -2.635433   0.000000   -0.000000  -0.000049   0.000000
+   5 H      -0.777346  -3.276741  -1.443131   -0.000004  -0.000025   0.000011
+   6 H      -0.777346  -3.276741   1.443131   -0.000004  -0.000025  -0.000011
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
@@ -146861,25 +112663,25 @@ m value: 0  standard basis set name: "aug-pc-2"
                  ----------------------------------------
                  |  WALL  |       0.01   |       0.66   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06469236     1.53030643     0.00000000
-    2 H                    1.0000     0.81697722     1.89927117     0.00000000
-    3 H                    1.0000     0.05537854     0.57368431     0.00000000
- 
+    1 O                    8.0000    -0.06470203     1.53029235     0.00000000
+    2 H                    1.0000     0.81698229     1.89922175     0.00000000
+    3 H                    1.0000     0.05533799     0.57366660     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -146888,26 +112690,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05573531    -1.39458372     0.00000000
-    2 H                    1.0000    -0.41134722    -1.73403116    -0.76367562
-    3 H                    1.0000    -0.41134722    -1.73403116     0.76367562
- 
+    1 O                    8.0000     0.05579396    -1.39461145     0.00000000
+    2 H                    1.0000    -0.41135397    -1.73397669    -0.76367226
+    3 H                    1.0000    -0.41135397    -1.73397669     0.76367226
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -146916,24 +112718,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -146941,12 +112731,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146965,17 +112749,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -146988,17 +112767,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147009,32 +112777,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -147073,12 +112821,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147086,21 +112828,11 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147119,20 +112851,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147151,20 +112869,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -147193,41 +112899,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147238,18 +112915,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -147264,26 +112935,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147307,17 +112964,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -147340,7 +112986,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -147391,17 +113037,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147426,12 +113061,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147456,13 +113085,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147493,11 +113115,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -147518,20 +113139,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147544,15 +113151,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147569,6 +113167,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -147593,7 +113192,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -147601,17 +113199,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -147622,18 +113214,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147642,9 +113225,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -147661,12 +113241,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147733,18 +113307,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147775,7 +113349,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -147794,14 +113368,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -147814,7 +113388,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -147829,7 +113403,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -147845,45 +113419,45 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    162.6
-   Time prior to 1st pass:    162.6
+   Time after variat. SCF:    164.5
+   Time prior to 1st pass:    164.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545372
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770796 -8.56D+01  9.21D-08  9.03D-11   162.7
- d= 0,ls=0.0,diis     2    -76.4264770796  3.78D-12  4.81D-08  1.38D-10   162.8
+ d= 0,ls=0.0,diis     1    -76.4264770888 -8.56D+01  8.33D-08  7.37D-11   164.6
+ d= 0,ls=0.0,diis     2    -76.4264770888  2.67D-12  4.35D-08  1.13D-10   164.7
 
 
-         Total DFT energy =      -76.426477079613
-      One electron energy =     -123.035508325153
-           Coulomb energy =       46.735172511139
-    Exchange-Corr. energy =       -9.292586420498
- Nuclear repulsion energy =        9.166445154899
+         Total DFT energy =      -76.426477088842
+      One electron energy =     -123.035509120235
+           Coulomb energy =       46.735170829418
+    Exchange-Corr. energy =       -9.292586287900
+ Nuclear repulsion energy =        9.166447489875
 
- Numeric. integr. density =       10.000000013636
+ Numeric. integr. density =       10.000000013635
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
  center of mass
  --------------
- x =  -0.01632254 y =   2.82971844 z =   0.00000000
+ x =  -0.01634253 y =   2.82968772 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.713947393779          -0.875939306250           0.000000000000
-          -0.875939306250           2.647451294970           0.000000000000
-           0.000000000000           0.000000000000           6.361398688749
+           3.713869349763          -0.875957433048           0.000000000000
+          -0.875957433048           2.647524712149           0.000000000000
+           0.000000000000           0.000000000000           6.361394061912
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -147919,19 +113493,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -147949,56 +113512,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -148059,12 +113572,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -148197,17 +113704,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -148274,12 +113770,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -148303,17 +113793,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -148459,7 +113938,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -148527,23 +114005,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -148605,126 +114071,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -148743,14 +114089,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -148763,7 +114109,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -148778,7 +114124,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -148787,12 +114133,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -148803,148 +114149,22 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122251   2.891860   0.000000    0.000423   0.007885  -0.000000
-   2 H       1.543863   3.589102   0.000000   -0.001009   0.000016  -0.000000
-   3 H       0.104650   1.084106   0.000000    0.000586  -0.007901   0.000000
- 
+   1 O      -0.122269   2.891833   0.000000    0.000423   0.007885  -0.000000
+   2 H       1.543873   3.589009   0.000000   -0.001009   0.000015  -0.000000
+   3 H       0.104574   1.084073   0.000000    0.000586  -0.007901   0.000000
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -148952,24 +114172,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149186,12 +114388,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149216,18 +114412,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149258,18 +114442,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149282,13 +114454,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149331,36 +114496,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149378,7 +114525,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -149452,18 +114598,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149488,16 +114622,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149642,12 +114766,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149672,7 +114790,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -149691,14 +114809,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -149713,7 +114831,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -149728,7 +114846,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -149744,31 +114862,31 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    163.3
-   Time prior to 1st pass:    163.3
+   Time after variat. SCF:    165.2
+   Time prior to 1st pass:    165.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545372
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265920099 -8.56D+01  2.00D-07  3.55D-10   163.8
- d= 0,ls=0.0,diis     2    -76.4265920099  1.49D-11  8.46D-08  5.70D-10   164.1
+ d= 0,ls=0.0,diis     1    -76.4265920205 -8.56D+01  1.80D-07  2.87D-10   165.6
+ d= 0,ls=0.0,diis     2    -76.4265920205  1.19D-11  7.61D-08  4.61D-10   166.0
 
 
-         Total DFT energy =      -76.426592009929
-      One electron energy =     -123.037334855338
-           Coulomb energy =       46.737246247714
-    Exchange-Corr. energy =       -9.292948557205
- Nuclear repulsion energy =        9.166445154899
+         Total DFT energy =      -76.426592020459
+      One electron energy =     -123.037333022578
+           Coulomb energy =       46.737241568741
+    Exchange-Corr. energy =       -9.292948056497
+ Nuclear repulsion energy =        9.166447489875
 
- Numeric. integr. density =       10.000000014641
+ Numeric. integr. density =       10.000000014690
 
      Total iterative time =      0.8s
 
@@ -149776,13 +114894,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01632254 y =   2.82971844 z =   0.00000000
+ x =  -0.01634253 y =   2.82968772 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.713947393779          -0.875939306250           0.000000000000
-          -0.875939306250           2.647451294970           0.000000000000
-           0.000000000000           0.000000000000           6.361398688749
+           3.713869349763          -0.875957433048           0.000000000000
+          -0.875957433048           2.647524712149           0.000000000000
+           0.000000000000           0.000000000000           6.361394061912
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -149814,26 +114932,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149846,19 +114944,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149877,22 +114962,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149905,12 +114974,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149923,12 +114986,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -149948,11 +115005,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-             O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -149969,10 +115021,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -149992,21 +115040,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150024,8 +115057,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150046,15 +115077,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-             O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -150090,12 +115112,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150150,50 +115166,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150230,20 +115208,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150268,18 +115232,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150314,7 +115266,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150322,14 +115273,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150387,11 +115330,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -150433,14 +115372,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -150467,6 +115398,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150508,23 +115440,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -150539,19 +115454,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150571,17 +115478,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150618,12 +115514,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -150642,14 +115532,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -150664,7 +115554,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -150679,7 +115569,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -150688,12 +115578,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -150704,37 +115594,25 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122251   2.891860   0.000000    0.000446   0.007870  -0.000000
-   2 H       1.543863   3.589102   0.000000   -0.001024   0.000023   0.000000
-   3 H       0.104650   1.084106   0.000000    0.000582  -0.007831  -0.000000
-   4 bqO     0.105324  -2.635381   0.000000   -0.000004  -0.000053   0.000000
-   5 bqH    -0.777334  -3.276844  -1.443138    0.000000  -0.000004   0.000001
-   6 bqH    -0.777334  -3.276844   1.443138    0.000000  -0.000004  -0.000001
- 
+   1 O      -0.122269   2.891833   0.000000    0.000445   0.007870  -0.000000
+   2 H       1.543873   3.589009   0.000000   -0.001023   0.000022   0.000000
+   3 H       0.104574   1.084073   0.000000    0.000582  -0.007831  -0.000000
+   4 bqO     0.105435  -2.635433   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777346  -3.276741  -1.443131    0.000000  -0.000004   0.000001
+   6 bqH    -0.777346  -3.276741   1.443131    0.000000  -0.000004  -0.000001
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.78   |
+                 |  CPU   |       0.01   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.78   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150754,13 +115632,8 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150773,23 +115646,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -150805,10 +115661,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150817,12 +115669,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -150840,18 +115686,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150867,7 +115701,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -150905,10 +115739,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -150916,17 +115746,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150939,12 +115758,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -150961,11 +115774,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -150974,25 +115788,22 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -151007,9 +115818,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151021,26 +115829,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -151048,12 +115836,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -151068,12 +115854,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151083,7 +115863,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -151098,8 +115878,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151108,12 +115886,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151131,10 +115903,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -151148,12 +115916,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151165,30 +115927,17 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151204,7 +115953,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -151224,10 +115973,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -151235,16 +115980,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151254,8 +115989,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -151280,6 +116013,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151306,14 +116040,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151338,12 +116064,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151368,12 +116088,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151391,10 +116105,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -151414,12 +116124,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151453,21 +116157,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151492,18 +116184,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151537,20 +116217,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -151559,10 +116225,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -151576,7 +116238,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -151595,14 +116257,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -151615,7 +116277,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -151630,7 +116292,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -151646,29 +116308,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    166.0
-   Time prior to 1st pass:    166.0
+   Time after variat. SCF:    168.0
+   Time prior to 1st pass:    168.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545372
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265298803 -8.56D+01  1.07D-07  4.34D-11   166.1
- d= 0,ls=0.0,diis     2    -76.4265298803  1.02D-12  3.60D-08  6.47D-11   166.2
+ d= 0,ls=0.0,diis     1    -76.4265298938 -8.56D+01  9.50D-08  3.33D-11   168.1
+ d= 0,ls=0.0,diis     2    -76.4265298938  6.96D-13  3.16D-08  4.95D-11   168.2
 
 
-         Total DFT energy =      -76.426529880348
-      One electron energy =     -123.077922186366
-           Coulomb energy =       46.756335047067
-    Exchange-Corr. energy =       -9.295096305768
- Nuclear repulsion energy =        9.190153564720
+         Total DFT energy =      -76.426529893846
+      One electron energy =     -123.077923996236
+           Coulomb energy =       46.756336422898
+    Exchange-Corr. energy =       -9.295096586578
+ Nuclear repulsion energy =        9.190154266070
 
  Numeric. integr. density =       10.000000014545
 
@@ -151678,13 +116340,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00654188 y =  -2.70717032 z =   0.00000000
+ x =   0.00663888 y =  -2.70720534 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.934453408873          -1.013522822248           0.000000000000
-          -1.013522822248           5.592502010561           0.000000000000
-           0.000000000000           0.000000000000           2.131183241079
+           4.934059774232          -1.013419279714           0.000000000000
+          -1.013419279714           5.592855646070           0.000000000000
+           0.000000000000           0.000000000000           2.131217151474
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -151764,12 +116426,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151791,8 +116447,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -151812,64 +116466,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -151912,12 +116508,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152008,12 +116598,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152077,14 +116661,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -152099,10 +116675,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -152142,12 +116714,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152304,17 +116870,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152380,7 +116935,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -152406,126 +116960,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -152544,14 +116978,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -152564,7 +116998,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -152579,7 +117013,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -152588,12 +117022,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -152604,34 +117038,22 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O       0.105324  -2.635381   0.000000    0.000168   0.000122   0.000000
-   2 H      -0.777334  -3.276844  -1.443138   -0.000084  -0.000061  -0.001203
-   3 H      -0.777334  -3.276844   1.443138   -0.000084  -0.000061   0.001203
- 
+   1 O       0.105435  -2.635433   0.000000    0.000169   0.000123   0.000000
+   2 H      -0.777346  -3.276741  -1.443131   -0.000085  -0.000061  -0.001202
+   3 H      -0.777346  -3.276741   1.443131   -0.000085  -0.000061   0.001202
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -152643,6 +117065,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -152659,19 +117082,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -152681,18 +117091,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152708,7 +117106,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -152735,19 +117133,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -152755,9 +117144,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -152777,18 +117163,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152804,7 +117178,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -152858,7 +117232,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -152870,12 +117244,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152885,7 +117256,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -152906,25 +117277,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152937,20 +117289,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152981,12 +117319,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -152999,9 +117331,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153025,21 +117354,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -153071,18 +117385,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153179,18 +117481,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153225,26 +117515,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -153255,20 +117529,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153280,12 +117540,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -153302,7 +117556,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153314,13 +117568,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153339,17 +117593,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153362,13 +117611,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153403,12 +117645,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -153419,12 +117655,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153450,30 +117680,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
   Caching 1-el integrals 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -153492,14 +117698,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -153514,7 +117720,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -153529,7 +117735,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -153545,31 +117751,31 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    166.7
-   Time prior to 1st pass:    166.7
+   Time after variat. SCF:    168.7
+   Time prior to 1st pass:    168.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545372
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266401144 -8.56D+01  3.67D-08  8.63D-13   167.1
- d= 0,ls=0.0,diis     2    -76.4266401144 -5.40D-13  1.55D-08  1.11D-13   167.5
+ d= 0,ls=0.0,diis     1    -76.4266401343 -8.56D+01  4.92D-07  7.00D-10   169.1
+ d= 0,ls=0.0,diis     2    -76.4266401343 -5.37D-11  1.10D-07  8.02D-10   169.5
 
 
-         Total DFT energy =      -76.426640114414
-      One electron energy =     -123.079457434172
-           Coulomb energy =       46.758086719442
-    Exchange-Corr. energy =       -9.295422964404
- Nuclear repulsion energy =        9.190153564720
+         Total DFT energy =      -76.426640134306
+      One electron energy =     -123.079514280158
+           Coulomb energy =       46.758150784973
+    Exchange-Corr. energy =       -9.295430905191
+ Nuclear repulsion energy =        9.190154266070
 
- Numeric. integr. density =       10.000000015179
+ Numeric. integr. density =       10.000000015174
 
      Total iterative time =      0.8s
 
@@ -153577,13 +117783,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00654188 y =  -2.70717032 z =   0.00000000
+ x =   0.00663888 y =  -2.70720534 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.934453408873          -1.013522822248           0.000000000000
-          -1.013522822248           5.592502010561           0.000000000000
-           0.000000000000           0.000000000000           2.131183241079
+           4.934059774232          -1.013419279714           0.000000000000
+          -1.013419279714           5.592855646070           0.000000000000
+           0.000000000000           0.000000000000           2.131217151474
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -153595,18 +117801,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153618,7 +117814,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -153631,15 +117826,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -153664,19 +117850,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -153698,21 +117871,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -153723,21 +117881,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153750,17 +117893,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153772,16 +117904,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -153798,7 +117926,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153814,16 +117942,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -153835,13 +117953,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153850,11 +117965,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153876,7 +117986,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153885,24 +117995,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153924,7 +118022,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -153939,18 +118037,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -153975,30 +118061,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154008,7 +118076,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -154017,14 +118085,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154043,12 +118103,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154057,8 +118111,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -154075,12 +118127,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154098,13 +118144,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -154118,24 +118157,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -154147,6 +118173,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -154154,8 +118181,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154168,30 +118193,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154201,7 +118208,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -154209,17 +118216,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -154236,7 +118232,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -154275,12 +118271,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154299,12 +118289,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154338,13 +118322,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -154371,12 +118355,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154405,13 +118383,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -154424,7 +118402,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -154443,14 +118421,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -154465,7 +118443,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -154480,7 +118458,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -154489,12 +118467,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -154505,19 +118483,19 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 bqO    -0.122251   2.891860   0.000000   -0.000002   0.000012   0.000000
-   2 bqH     1.543863   3.589102   0.000000    0.000010   0.000008   0.000000
-   3 bqH     0.104650   1.084106   0.000000   -0.000002   0.000021   0.000000
-   4 O       0.105324  -2.635381   0.000000    0.000158   0.000121   0.000000
-   5 H      -0.777334  -3.276844  -1.443138   -0.000082  -0.000081  -0.001195
-   6 H      -0.777334  -3.276844   1.443138   -0.000082  -0.000081   0.001195
- 
+   1 bqO    -0.122269   2.891833   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543873   3.589009   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.104574   1.084073   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105435  -2.635433   0.000000    0.000159   0.000122   0.000000
+   5 H      -0.777346  -3.276741  -1.443131   -0.000083  -0.000081  -0.001194
+   6 H      -0.777346  -3.276741   1.443131   -0.000083  -0.000081   0.001194
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.79   |
+                 |  CPU   |       0.01   |       0.94   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.94   |
                  ----------------------------------------
 
 
@@ -154525,24 +118503,24 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122251   2.891860   0.000000   -0.000002   0.000004   0.000000
-   2 H       1.543863   3.589102   0.000000    0.000006  -0.000003  -0.000000
-   3 H       0.104650   1.084106   0.000000   -0.000005  -0.000004  -0.000000
-   4 O       0.105324  -2.635381   0.000000    0.000013   0.000007   0.000000
-   5 H      -0.777334  -3.276844  -1.443138   -0.000005  -0.000002   0.000001
-   6 H      -0.777334  -3.276844   1.443138   -0.000005  -0.000002  -0.000001
- 
- 
+   1 O      -0.122269   2.891833   0.000000   -0.000002   0.000004   0.000000
+   2 H       1.543873   3.589009   0.000000    0.000006  -0.000003  -0.000000
+   3 H       0.104574   1.084073   0.000000   -0.000006  -0.000003  -0.000000
+   4 O       0.105435  -2.635433   0.000000    0.000014   0.000005   0.000000
+   5 H      -0.777346  -3.276741  -1.443131   -0.000006  -0.000002   0.000002
+   6 H      -0.777346  -3.276741   1.443131   -0.000006  -0.000002  -0.000002
 
-             BSSE error =       0.000225164382
-  Supermolecular energy =    -152.860112766802
-       Corrected energy =    -152.859887602420
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114931617
+  Supermolecular energy =    -152.860112772693
+       Corrected energy =    -152.859997841076
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -152.85988760 -3.8D-08  0.00001  0.00000  0.00055  0.00111    169.2
+@    5    -152.85999784  2.2D-08  0.00001  0.00000  0.00049  0.00100    171.3
                                      ok       ok                    
 
 
@@ -154551,58 +118529,38 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
     2 Stretch                  1     3                       0.96413    0.00000
-    3 Stretch                  3     4                       1.96827   -0.00000
+    3 Stretch                  3     4                       1.96828   -0.00000
     4 Stretch                  4     5                       0.95739    0.00000
     5 Stretch                  4     6                       0.95739    0.00000
-    6 Bend                     1     3     4               172.85629    0.00001
-    7 Bend                     2     1     3               105.55444   -0.00000
-    8 Bend                     3     4     5               110.76081    0.00000
-    9 Bend                     3     4     6               110.76081    0.00000
-   10 Bend                     5     4     6               105.81560   -0.00000
-   11 Torsion                  1     3     4     5          58.54567   -0.00000
-   12 Torsion                  1     3     4     6         -58.54567    0.00000
+    6 Bend                     1     3     4               172.86102    0.00001
+    7 Bend                     2     1     3               105.55399   -0.00000
+    8 Bend                     3     4     5               110.75404   -0.00000
+    9 Bend                     3     4     6               110.75404   -0.00000
+   10 Bend                     5     4     6               105.81492   -0.00000
+   11 Torsion                  1     3     4     5          58.54106   -0.00000
+   12 Torsion                  1     3     4     6         -58.54106    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+ Restricting overall step due to uphill motion.   alpha=  0.90
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -154634,11 +118592,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154663,18 +118616,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154689,7 +118630,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -154778,12 +118718,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154802,14 +118736,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154839,9 +118765,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -154873,22 +118796,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154913,12 +118820,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154931,12 +118832,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154955,12 +118850,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154973,12 +118862,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -154991,23 +118874,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -155020,36 +118886,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -155067,43 +118909,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -155123,12 +118928,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -155261,29 +119060,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -155302,19 +119084,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -155379,18 +119148,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -155417,12 +119174,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -155436,12 +119187,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -155460,14 +119211,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -155480,7 +119231,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -155495,7 +119246,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -155511,91 +119262,91 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    169.3
-   Time prior to 1st pass:    169.4
+
+   Time after variat. SCF:    171.5
+   Time prior to 1st pass:    171.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545372
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601126026 -1.89D+02  1.10D-05  1.43D-06   169.7
- d= 0,ls=0.0,diis     2   -152.8601127682 -1.66D-07  2.18D-06  4.45D-08   170.0
- d= 0,ls=0.0,diis     3   -152.8601127697 -1.46D-09  6.81D-07  4.69D-08   170.4
- d= 0,ls=0.0,diis     4   -152.8601127735 -3.81D-09  2.91D-07  6.42D-10   170.7
- d= 0,ls=0.0,diis     5   -152.8601127736 -6.68D-11  8.70D-08  2.10D-11   171.0
+ d= 0,ls=0.0,diis     1   -152.8601126438 -1.89D+02  1.01D-05  1.04D-06   171.9
+ d= 0,ls=0.0,diis     2   -152.8601127654 -1.22D-07  1.68D-06  2.76D-08   172.2
+ d= 0,ls=0.0,diis     3   -152.8601127668 -1.34D-09  5.40D-07  2.66D-08   172.5
+ d= 0,ls=0.0,diis     4   -152.8601127689 -2.14D-09  2.54D-07  4.48D-10   172.9
+ d= 0,ls=0.0,diis     5   -152.8601127689 -4.62D-11  6.72D-08  1.95D-11   173.2
 
 
-         Total DFT energy =     -152.860112773577
-      One electron energy =     -282.495479655125
-           Coulomb energy =      111.695368449422
-    Exchange-Corr. energy =      -18.599499765892
- Nuclear repulsion energy =       36.539498198017
+         Total DFT energy =     -152.860112768946
+      One electron energy =     -282.495285880113
+           Coulomb energy =      111.695269908361
+    Exchange-Corr. energy =      -18.599497911499
+ Nuclear repulsion energy =       36.539401114305
 
- Numeric. integr. density =       19.999999999724
+ Numeric. integr. density =       19.999999999692
 
      Total iterative time =      1.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00493342 y =   0.06097479 z =   0.00000000
+ x =  -0.00493763 y =   0.06103786 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.719146021856          -0.754377908947           0.000000000000
-          -0.754377908947           8.243898061640           0.000000000000
-           0.000000000000           0.000000000000         284.567136181943
- 
- 
+         284.721910274480          -0.755533520035           0.000000000000
+          -0.755533520035           8.243876604249           0.000000000000
+           0.000000000000           0.000000000000         284.569883625388
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06470506     1.53008922     0.00000000
-    2 H                    1.0000     0.81667336     1.89973211     0.00000000
-    3 H                    1.0000     0.05603495     0.57355680     0.00000000
- 
+    1 O                    8.0000    -0.06469861     1.53013678     0.00000000
+    2 H                    1.0000     0.81672639     1.89967017     0.00000000
+    3 H                    1.0000     0.05593159     0.57359009     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -155604,26 +119355,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05569320    -1.39474714     0.00000000
-    2 H                    1.0000    -0.41149609    -1.73400756    -0.76368180
-    3 H                    1.0000    -0.41149609    -1.73400756     0.76368180
- 
+    1 O                    8.0000     0.05568140    -1.39471448     0.00000000
+    2 H                    1.0000    -0.41146825    -1.73403334    -0.76368158
+    3 H                    1.0000    -0.41146825    -1.73403334     0.76368158
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -155632,149 +119383,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -155842,15 +119456,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -155875,13 +119480,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -155899,9 +119497,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -155933,12 +119528,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156161,12 +119750,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156239,24 +119822,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156309,22 +119874,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -156356,7 +119905,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -156394,13 +119942,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156437,12 +119978,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156461,18 +119996,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156491,7 +120014,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -156510,14 +120033,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -156530,7 +120053,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -156545,7 +120068,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -156561,60 +120084,52 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    171.2
-   Time prior to 1st pass:    171.2
+   Time after variat. SCF:    173.4
+   Time prior to 1st pass:    173.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545372
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264769778 -8.56D+01  7.05D-06  1.06D-06   171.3
- d= 0,ls=0.0,diis     2    -76.4264770940 -1.16D-07  1.18D-06  1.47D-08   171.4
- d= 0,ls=0.0,diis     3    -76.4264770964 -2.39D-09  3.29D-07  4.24D-10   171.6
- d= 0,ls=0.0,diis     4    -76.4264770964 -6.36D-11  6.57D-08  4.94D-11   171.7
+ d= 0,ls=0.0,diis     1    -76.4264770052 -8.56D+01  6.26D-06  8.31D-07   173.5
+ d= 0,ls=0.0,diis     2    -76.4264770966 -9.14D-08  1.05D-06  1.16D-08   173.6
+ d= 0,ls=0.0,diis     3    -76.4264770984 -1.88D-09  2.91D-07  3.31D-10   173.7
+ d= 0,ls=0.0,diis     4    -76.4264770985 -5.03D-11  5.79D-08  3.75D-11   173.8
 
 
-         Total DFT energy =      -76.426477096422
-      One electron energy =     -123.035582545795
-           Coulomb energy =       46.735202035355
-    Exchange-Corr. energy =       -9.292589299383
- Nuclear repulsion energy =        9.166492713401
+         Total DFT energy =      -76.426477098500
+      One electron energy =     -123.035573643687
+           Coulomb energy =       46.735196105756
+    Exchange-Corr. energy =       -9.292588671869
+ Nuclear repulsion energy =        9.166489111301
 
  Numeric. integr. density =       10.000000013627
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.4s
 
 
 
  center of mass
  --------------
- x =  -0.01630658 y =   2.82938918 z =   0.00000000
+ x =  -0.01630107 y =   2.82946596 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715314116533          -0.875328912375           0.000000000000
-          -0.875328912375           2.646031252835           0.000000000000
-           0.000000000000           0.000000000000           6.361345369368
- 
+           3.715091772806          -0.875432838221           0.000000000000
+          -0.875432838221           2.646256889202           0.000000000000
+           0.000000000000           0.000000000000           6.361348662007
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -156634,10 +120149,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156650,36 +120161,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156716,12 +120197,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156740,12 +120215,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156764,7 +120233,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156777,12 +120245,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156794,6 +120256,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156830,35 +120293,24 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156868,8 +120320,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -156888,10 +120338,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -156901,12 +120347,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156925,12 +120365,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -156953,13 +120387,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -156972,10 +120399,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -157000,9 +120423,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -157015,11 +120435,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -157034,12 +120449,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157047,16 +120456,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -157082,12 +120481,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157105,14 +120498,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -157154,11 +120539,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157177,20 +120557,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157213,13 +120579,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -157227,14 +120586,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157246,16 +120597,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -157268,11 +120609,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -157293,12 +120629,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157311,11 +120641,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157328,12 +120653,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157352,22 +120671,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157386,12 +120689,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157433,8 +120730,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -157460,7 +120755,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -157479,14 +120774,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -157501,7 +120796,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -157516,7 +120811,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -157532,32 +120827,32 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    171.8
-   Time prior to 1st pass:    171.8
+   Time after variat. SCF:    174.0
+   Time prior to 1st pass:    174.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545372
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265918826 -8.56D+01  7.30D-06  1.21D-06   172.2
- d= 0,ls=0.0,diis     2    -76.4265920081 -1.25D-07  2.02D-06  3.95D-08   172.6
- d= 0,ls=0.0,diis     3    -76.4265920092 -1.12D-09  7.57D-07  4.31D-08   173.0
- d= 0,ls=0.0,diis     4    -76.4265920127 -3.49D-09  2.12D-07  3.63D-10   173.3
- d= 0,ls=0.0,diis     5    -76.4265920127 -4.15D-11  4.53D-08  1.53D-11   173.7
+ d= 0,ls=0.0,diis     1    -76.4265919134 -8.56D+01  6.83D-06  9.48D-07   174.4
+ d= 0,ls=0.0,diis     2    -76.4265920122 -9.88D-08  1.74D-06  2.91D-08   174.7
+ d= 0,ls=0.0,diis     3    -76.4265920132 -1.01D-09  6.41D-07  3.05D-08   175.1
+ d= 0,ls=0.0,diis     4    -76.4265920157 -2.46D-09  1.90D-07  3.16D-10   175.5
+ d= 0,ls=0.0,diis     5    -76.4265920157 -3.57D-11  4.10D-08  1.22D-11   175.8
 
 
-         Total DFT energy =      -76.426592012742
-      One electron energy =     -123.037379729614
-           Coulomb energy =       46.737242420626
-    Exchange-Corr. energy =       -9.292947417154
- Nuclear repulsion energy =        9.166492713401
+         Total DFT energy =      -76.426592015695
+      One electron energy =     -123.037372072157
+           Coulomb energy =       46.737237899397
+    Exchange-Corr. energy =       -9.292946954237
+ Nuclear repulsion energy =        9.166489111301
 
  Numeric. integr. density =       10.000000014642
 
@@ -157567,36 +120862,18 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01630658 y =   2.82938918 z =   0.00000000
+ x =  -0.01630107 y =   2.82946596 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715314116533          -0.875328912375           0.000000000000
-          -0.875328912375           2.646031252835           0.000000000000
-           0.000000000000           0.000000000000           6.361345369368
- 
+           3.715091772806          -0.875432838221           0.000000000000
+          -0.875432838221           2.646256889202           0.000000000000
+           0.000000000000           0.000000000000           6.361348662007
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -157640,30 +120917,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157730,24 +120983,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157760,24 +121001,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157790,12 +121013,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157844,12 +121061,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157874,12 +121085,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157892,12 +121097,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157910,12 +121109,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -157988,24 +121181,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158018,12 +121193,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158048,12 +121217,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158066,12 +121229,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158084,12 +121241,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158150,24 +121301,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158180,12 +121319,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158204,12 +121337,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158258,12 +121385,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158288,12 +121409,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158318,12 +121433,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158336,12 +121445,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158354,12 +121457,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158369,8 +121466,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -158383,38 +121478,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -158432,7 +121499,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -158451,14 +121518,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -158471,7 +121538,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -158486,7 +121553,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -158502,51 +121569,50 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    173.8
-   Time prior to 1st pass:    173.8
+   Time after variat. SCF:    176.0
+   Time prior to 1st pass:    176.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545362
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265298489 -8.56D+01  3.21D-06  1.17D-07   174.0
- d= 0,ls=0.0,diis     2    -76.4265298609 -1.20D-08  4.01D-07  2.03D-09   174.1
- d= 0,ls=0.0,diis     3    -76.4265298612 -2.62D-10  1.90D-07  2.20D-10   174.2
+ d= 0,ls=0.0,diis     1    -76.4265298608 -8.56D+01  7.43D-07  5.56D-09   176.1
+ d= 0,ls=0.0,diis     2    -76.4265298614 -5.58D-10  1.20D-07  1.43D-10   176.2
 
 
-         Total DFT energy =      -76.426529861206
-      One electron energy =     -123.078064585456
-           Coulomb energy =       46.756402283162
-    Exchange-Corr. energy =       -9.295103972610
- Nuclear repulsion energy =        9.190236413698
+         Total DFT energy =      -76.426529861376
+      One electron energy =     -123.078086530053
+           Coulomb energy =       46.756439907551
+    Exchange-Corr. energy =       -9.295108709861
+ Nuclear repulsion energy =        9.190225470986
 
  Numeric. integr. density =       10.000000014547
 
-     Total iterative time =      0.4s
+     Total iterative time =      0.2s
 
 
 
  center of mass
  --------------
- x =   0.00643973 y =  -2.70743960 z =   0.00000000
+ x =   0.00642581 y =  -2.70739024 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.933709861835          -1.013195965185           0.000000000000
-          -1.013195965185           5.593207523921           0.000000000000
-           0.000000000000           0.000000000000           2.131009484203
- 
+           4.933961041596          -1.013284495703           0.000000000000
+          -1.013284495703           5.592968386525           0.000000000000
+           0.000000000000           0.000000000000           2.131026174780
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -158554,151 +121620,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -158742,45 +121663,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158826,9 +121708,14 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -158910,73 +121797,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -159238,14 +122058,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -159275,6 +122087,32 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -159400,7 +122238,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -159419,14 +122257,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -159441,7 +122279,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -159456,7 +122294,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -159472,30 +122310,30 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    174.3
-   Time prior to 1st pass:    174.3
+   Time after variat. SCF:    176.3
+   Time prior to 1st pass:    176.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545362
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266400636 -8.56D+01  7.12D-06  2.18D-07   174.7
- d= 0,ls=0.0,diis     2    -76.4266401076 -4.40D-08  1.00D-06  5.58D-09   175.1
- d= 0,ls=0.0,diis     3    -76.4266401084 -7.54D-10  2.69D-07  3.27D-09   175.5
+ d= 0,ls=0.0,diis     1    -76.4266400774 -8.56D+01  6.61D-06  8.89D-08   176.7
+ d= 0,ls=0.0,diis     2    -76.4266401032 -2.59D-08  5.33D-07  1.43D-09   177.1
+ d= 0,ls=0.0,diis     3    -76.4266401037 -4.57D-10  1.81D-07  1.51D-10   177.4
 
 
-         Total DFT energy =      -76.426640108396
-      One electron energy =     -123.079492448598
-           Coulomb energy =       46.758031615735
-    Exchange-Corr. energy =       -9.295415689231
- Nuclear repulsion energy =        9.190236413698
+         Total DFT energy =      -76.426640103687
+      One electron energy =     -123.079611173252
+           Coulomb energy =       46.758179348126
+    Exchange-Corr. energy =       -9.295433749546
+ Nuclear repulsion energy =        9.190225470986
 
  Numeric. integr. density =       10.000000015181
 
@@ -159505,82 +122343,82 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00643973 y =  -2.70743960 z =   0.00000000
+ x =   0.00642581 y =  -2.70739024 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.933709861835          -1.013195965185           0.000000000000
-          -1.013195965185           5.593207523921           0.000000000000
-           0.000000000000           0.000000000000           2.131009484203
+           4.933961041596          -1.013284495703           0.000000000000
+          -1.013284495703           5.592968386525           0.000000000000
+           0.000000000000           0.000000000000           2.131026174780
 
-             BSSE error =       0.000225163511
-  Supermolecular energy =    -152.860112773577
-       Corrected energy =    -152.859887610067
+             BSSE error =       0.000114917196
+  Supermolecular energy =    -152.860112768946
+       Corrected energy =    -152.859997851750
 
  Line search: 
-     step= 1.00 grad=-1.3D-08 hess= 5.5D-09 energy=   -152.859888 mode=accept  
- new step= 1.00                   predicted energy=   -152.859888
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 0.90 grad=-1.6D-08 hess= 4.8D-09 energy=   -152.859998 mode=accept  
+ new step= 0.90                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   6
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06470506     1.53008922     0.00000000
-    2 H                    1.0000     0.81667336     1.89973211     0.00000000
-    3 H                    1.0000     0.05603495     0.57355680     0.00000000
-    4 O                    8.0000     0.05569320    -1.39474714     0.00000000
-    5 H                    1.0000    -0.41149609    -1.73400756    -0.76368180
-    6 H                    1.0000    -0.41149609    -1.73400756     0.76368180
- 
+    1 O                    8.0000    -0.06469861     1.53013678     0.00000000
+    2 H                    1.0000     0.81672639     1.89967017     0.00000000
+    3 H                    1.0000     0.05593159     0.57359009     0.00000000
+    4 O                    8.0000     0.05568140    -1.39471448     0.00000000
+    5 H                    1.0000    -0.41146825    -1.73403334    -0.76368158
+    6 H                    1.0000    -0.41146825    -1.73403334     0.76368158
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5394981980
+
+ Effective nuclear repulsion energy (a.u.)      36.5394011143
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0422897000     0.1663155815     0.0000000000
- 
+    -0.0423605228     0.1673767439     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -159612,12 +122450,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -159636,43 +122468,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -159729,6 +122524,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -159738,27 +122540,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -159770,16 +122551,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -159829,6 +122600,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -159840,6 +122617,37 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -159886,6 +122694,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -159899,53 +122714,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -159984,12 +122758,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -160000,78 +122768,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160099,8 +122801,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -160108,6 +122814,61 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -160145,88 +122906,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160263,75 +122942,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160435,12 +123045,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -160459,14 +123069,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -160479,7 +123089,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -160494,7 +123104,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -160510,69 +123120,69 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    175.7
-   Time prior to 1st pass:    175.7
+
+   Time after variat. SCF:    177.7
+   Time prior to 1st pass:    177.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545362
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601127735 -1.89D+02  3.22D-08  2.33D-12   176.1
- d= 0,ls=0.0,diis     2   -152.8601127736 -4.65D-11  7.21D-09  3.20D-12   176.4
+ d= 0,ls=0.0,diis     1   -152.8601127689 -1.89D+02  3.74D-08  4.46D-12   178.1
+ d= 0,ls=0.0,diis     2   -152.8601127689 -4.77D-11  1.04D-08  6.67D-12   178.5
 
 
-         Total DFT energy =     -152.860112773580
-      One electron energy =     -282.495478546779
-           Coulomb energy =      111.695367247067
-    Exchange-Corr. energy =      -18.599499671885
- Nuclear repulsion energy =       36.539498198017
+         Total DFT energy =     -152.860112768947
+      One electron energy =     -282.495284659156
+           Coulomb energy =      111.695268600512
+    Exchange-Corr. energy =      -18.599497824608
+ Nuclear repulsion energy =       36.539401114305
 
- Numeric. integr. density =       19.999999999724
+ Numeric. integr. density =       19.999999999692
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00493342 y =   0.06097479 z =   0.00000000
+ x =  -0.00493763 y =   0.06103786 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.719146021856          -0.754377908947           0.000000000000
-          -0.754377908947           8.243898061640           0.000000000000
-           0.000000000000           0.000000000000         284.567136181943
+         284.721910274480          -0.755533520035           0.000000000000
+          -0.755533520035           8.243876604249           0.000000000000
+           0.000000000000           0.000000000000         284.569883625388
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -160604,18 +123214,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160626,30 +123224,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -160658,36 +123232,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160700,12 +123250,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160742,14 +123286,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160771,18 +123307,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -160793,12 +123317,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -160820,10 +123338,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160847,8 +123361,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -160856,21 +123368,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160883,39 +123380,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160934,21 +123398,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -160981,7 +123430,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -160992,26 +123440,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161053,22 +123481,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161130,12 +123542,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161171,10 +123577,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161187,10 +123589,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161252,12 +123650,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161269,16 +123661,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -161400,6 +123782,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161408,12 +123791,11 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -161432,14 +123814,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -161452,7 +123834,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -161467,7 +123849,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -161476,12 +123858,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -161493,39 +123875,39 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122275   2.891449   0.000000    0.000022  -0.000004   0.000000
-   2 H       1.543289   3.589973   0.000000   -0.000005   0.000012   0.000000
-   3 H       0.105891   1.083865   0.000000   -0.000006   0.000094   0.000000
-   4 O       0.105245  -2.635690   0.000000   -0.000019  -0.000056   0.000000
-   5 H      -0.777615  -3.276799  -1.443149    0.000003  -0.000022   0.000015
-   6 H      -0.777615  -3.276799   1.443149    0.000003  -0.000022  -0.000015
- 
+   1 O      -0.122263   2.891539   0.000000    0.000022  -0.000004   0.000000
+   2 H       1.543389   3.589856   0.000000   -0.000004   0.000012   0.000000
+   3 H       0.105695   1.083928   0.000000   -0.000006   0.000093   0.000000
+   4 O       0.105223  -2.635628   0.000000   -0.000017  -0.000055   0.000000
+   5 H      -0.777562  -3.276848  -1.443149    0.000003  -0.000023   0.000014
+   6 H      -0.777562  -3.276848   1.443149    0.000003  -0.000023  -0.000014
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06470506     1.53008922     0.00000000
-    2 H                    1.0000     0.81667336     1.89973211     0.00000000
-    3 H                    1.0000     0.05603495     0.57355680     0.00000000
- 
+    1 O                    8.0000    -0.06469861     1.53013678     0.00000000
+    2 H                    1.0000     0.81672639     1.89967017     0.00000000
+    3 H                    1.0000     0.05593159     0.57359009     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -161534,26 +123916,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05569320    -1.39474714     0.00000000
-    2 H                    1.0000    -0.41149609    -1.73400756    -0.76368180
-    3 H                    1.0000    -0.41149609    -1.73400756     0.76368180
- 
+    1 O                    8.0000     0.05568140    -1.39471448     0.00000000
+    2 H                    1.0000    -0.41146825    -1.73403334    -0.76368158
+    3 H                    1.0000    -0.41146825    -1.73403334     0.76368158
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -161562,23 +123944,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161592,11 +123963,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161615,18 +123981,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161639,24 +123993,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161664,20 +124005,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161690,35 +124017,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161731,16 +124029,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161759,12 +124047,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161785,11 +124067,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -161817,7 +124094,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161849,15 +124125,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -161918,11 +124185,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -161983,18 +124245,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -162026,12 +124276,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162080,11 +124324,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162127,18 +124366,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162157,24 +124384,15 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -162200,15 +124418,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -162217,24 +124431,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162283,18 +124485,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162313,33 +124503,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162380,15 +124549,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -162403,12 +124563,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -162421,7 +124575,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -162440,14 +124594,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -162460,7 +124614,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -162475,7 +124629,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -162491,29 +124645,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    178.0
-   Time prior to 1st pass:    178.0
+   Time after variat. SCF:    180.2
+   Time prior to 1st pass:    180.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545362
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770964 -8.56D+01  2.31D-08  5.58D-12   178.1
- d= 0,ls=0.0,diis     2    -76.4264770964  3.27D-13  1.21D-08  8.80D-12   178.3
+ d= 0,ls=0.0,diis     1    -76.4264770985 -8.56D+01  1.79D-08  3.26D-12   180.3
+ d= 0,ls=0.0,diis     2    -76.4264770985  2.84D-13  9.19D-09  5.09D-12   180.4
 
 
-         Total DFT energy =      -76.426477096426
-      One electron energy =     -123.035583363177
-           Coulomb energy =       46.735202956684
-    Exchange-Corr. energy =       -9.292589403334
- Nuclear repulsion energy =        9.166492713401
+         Total DFT energy =      -76.426477098503
+      One electron energy =     -123.035574295774
+           Coulomb energy =       46.735196839520
+    Exchange-Corr. energy =       -9.292588753551
+ Nuclear repulsion energy =        9.166489111301
 
  Numeric. integr. density =       10.000000013627
 
@@ -162523,13 +124677,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01630658 y =   2.82938918 z =   0.00000000
+ x =  -0.01630107 y =   2.82946596 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715314116533          -0.875328912375           0.000000000000
-          -0.875328912375           2.646031252835           0.000000000000
-           0.000000000000           0.000000000000           6.361345369368
+           3.715091772806          -0.875432838221           0.000000000000
+          -0.875432838221           2.646256889202           0.000000000000
+           0.000000000000           0.000000000000           6.361348662007
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -162561,12 +124715,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162597,27 +124745,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -162625,43 +124757,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -162681,29 +124787,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -162727,12 +124815,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -162765,33 +124847,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -162823,19 +124888,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -162849,23 +124901,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162876,15 +124911,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -162893,26 +124919,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -162924,29 +124936,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -162958,21 +124959,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -162984,11 +124970,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -163006,15 +124988,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -163038,13 +125018,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -163065,12 +125045,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -163092,13 +125066,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -163116,6 +125090,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -163141,19 +125117,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -163209,12 +125177,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -163290,12 +125252,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -163329,12 +125285,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -163346,7 +125296,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -163365,14 +125315,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -163385,7 +125335,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -163400,7 +125350,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -163409,188 +125359,38 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122275   2.891449   0.000000    0.000431   0.007879  -0.000000
-   2 H       1.543289   3.589973   0.000000   -0.001016   0.000019  -0.000000
-   3 H       0.105891   1.083865   0.000000    0.000585  -0.007898   0.000000
- 
+   1 O      -0.122263   2.891539   0.000000    0.000430   0.007880  -0.000000
+   2 H       1.543389   3.589856   0.000000   -0.001015   0.000018  -0.000000
+   3 H       0.105695   1.083928   0.000000    0.000585  -0.007898   0.000000
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -163604,12 +125404,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -163628,14 +125422,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -163672,12 +125458,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -163701,10 +125481,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -163940,12 +125716,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -163988,14 +125758,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164008,18 +125770,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164081,16 +125831,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -164144,18 +125884,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164168,12 +125896,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164198,13 +125920,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164223,12 +125938,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164241,11 +125950,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164270,10 +125974,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164291,8 +125991,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -164318,7 +126016,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -164337,14 +126035,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -164359,7 +126057,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -164374,7 +126072,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -164390,29 +126088,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    178.7
-   Time prior to 1st pass:    178.7
+   Time after variat. SCF:    181.0
+   Time prior to 1st pass:    181.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545362
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265920127 -8.56D+01  1.11D-08  9.57D-14   179.2
- d= 0,ls=0.0,diis     2    -76.4265920127  2.70D-13  3.08D-09  9.67D-15   179.5
+ d= 0,ls=0.0,diis     1    -76.4265920157 -8.56D+01  1.00D-08  7.73D-14   181.4
+ d= 0,ls=0.0,diis     2    -76.4265920157  2.84D-14  2.80D-09  7.78D-15   181.8
 
 
-         Total DFT energy =      -76.426592012744
-      One electron energy =     -123.037378519043
-           Coulomb energy =       46.737241020355
-    Exchange-Corr. energy =       -9.292947227456
- Nuclear repulsion energy =        9.166492713401
+         Total DFT energy =      -76.426592015696
+      One electron energy =     -123.037370907414
+           Coulomb energy =       46.737236555452
+    Exchange-Corr. energy =       -9.292946775035
+ Nuclear repulsion energy =        9.166489111301
 
  Numeric. integr. density =       10.000000014642
 
@@ -164422,13 +126120,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01630658 y =   2.82938918 z =   0.00000000
+ x =  -0.01630107 y =   2.82946596 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715314116533          -0.875328912375           0.000000000000
-          -0.875328912375           2.646031252835           0.000000000000
-           0.000000000000           0.000000000000           6.361345369368
+           3.715091772806          -0.875432838221           0.000000000000
+          -0.875432838221           2.646256889202           0.000000000000
+           0.000000000000           0.000000000000           6.361348662007
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -164490,24 +126188,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164538,12 +126218,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164556,18 +126230,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164586,18 +126248,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164619,7 +126269,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -164634,14 +126284,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164665,33 +126307,19 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164707,7 +126335,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -164715,8 +126343,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -164724,15 +126350,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164746,6 +126363,7 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -164759,7 +126377,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -164774,16 +126392,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164796,25 +126404,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -164833,15 +126432,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -164856,14 +126446,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164877,10 +126459,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -164892,12 +126470,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -164907,7 +126479,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -164976,30 +126548,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -165015,7 +126563,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -165024,10 +126572,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -165050,15 +126594,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -165081,28 +126623,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -165120,12 +126644,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -165156,32 +126674,16 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -165189,18 +126691,10 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -165216,29 +126710,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -165252,12 +126728,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -165269,7 +126739,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -165288,14 +126758,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -165310,7 +126780,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -165325,7 +126795,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -165334,12 +126804,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -165350,277 +126820,25 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122275   2.891449   0.000000    0.000453   0.007864  -0.000000
-   2 H       1.543289   3.589973   0.000000   -0.001030   0.000025   0.000000
-   3 H       0.105891   1.083865   0.000000    0.000581  -0.007828  -0.000000
-   4 bqO     0.105245  -2.635690   0.000000   -0.000004  -0.000053   0.000000
-   5 bqH    -0.777615  -3.276799  -1.443149    0.000000  -0.000004   0.000001
-   6 bqH    -0.777615  -3.276799   1.443149    0.000000  -0.000004  -0.000001
- 
+   1 O      -0.122263   2.891539   0.000000    0.000453   0.007865  -0.000000
+   2 H       1.543389   3.589856   0.000000   -0.001030   0.000025   0.000000
+   3 H       0.105695   1.083928   0.000000    0.000581  -0.007828  -0.000000
+   4 bqO     0.105223  -2.635628   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777562  -3.276848  -1.443149    0.000000  -0.000004   0.000001
+   6 bqH    -0.777562  -3.276848   1.443149    0.000000  -0.000004  -0.000001
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.77   |
+                 |  CPU   |       0.01   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.77   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -165712,27 +126930,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -165748,6 +126957,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -165755,6 +126966,78 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -165959,47 +127242,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166222,7 +127464,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -166241,14 +127483,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -166261,7 +127503,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -166276,7 +127518,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -166292,45 +127534,45 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    181.3
-   Time prior to 1st pass:    181.3
+   Time after variat. SCF:    183.7
+   Time prior to 1st pass:    183.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545362
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265298612 -8.56D+01  1.17D-07  1.03D-10   181.4
- d= 0,ls=0.0,diis     2    -76.4265298612  4.43D-12  5.33D-08  1.62D-10   181.6
+ d= 0,ls=0.0,diis     1    -76.4265298614 -8.56D+01  1.03D-07  9.95D-11   183.8
+ d= 0,ls=0.0,diis     2    -76.4265298614  4.85D-12  5.04D-08  1.59D-10   183.9
 
 
-         Total DFT energy =      -76.426529861218
-      One electron energy =     -123.078064482808
-           Coulomb energy =       46.756402164546
-    Exchange-Corr. energy =       -9.295103956654
- Nuclear repulsion energy =        9.190236413698
+         Total DFT energy =      -76.426529861381
+      One electron energy =     -123.078097152138
+           Coulomb energy =       46.756451880115
+    Exchange-Corr. energy =       -9.295110060344
+ Nuclear repulsion energy =        9.190225470986
 
  Numeric. integr. density =       10.000000014547
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
  center of mass
  --------------
- x =   0.00643973 y =  -2.70743960 z =   0.00000000
+ x =   0.00642581 y =  -2.70739024 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.933709861835          -1.013195965185           0.000000000000
-          -1.013195965185           5.593207523921           0.000000000000
-           0.000000000000           0.000000000000           2.131009484203
+           4.933961041596          -1.013284495703           0.000000000000
+          -1.013284495703           5.592968386525           0.000000000000
+           0.000000000000           0.000000000000           2.131026174780
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -166386,24 +127628,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166512,18 +127742,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166536,30 +127754,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166656,12 +127850,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166674,12 +127862,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166710,12 +127892,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166740,18 +127916,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166776,12 +127940,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166818,7 +127976,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166831,12 +127988,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166861,12 +128012,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166879,12 +128024,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166897,24 +128036,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166927,29 +128054,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166974,12 +128084,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -166992,12 +128096,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -167010,15 +128108,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -167043,24 +128132,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -167073,38 +128150,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -167112,23 +128162,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -167153,25 +128186,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -167190,14 +128204,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -167210,7 +128224,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -167225,7 +128239,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -167234,12 +128248,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -167250,142 +128264,22 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O       0.105245  -2.635690   0.000000    0.000155   0.000113   0.000000
-   2 H      -0.777615  -3.276799  -1.443149   -0.000078  -0.000056  -0.001198
-   3 H      -0.777615  -3.276799   1.443149   -0.000078  -0.000056   0.001198
- 
+   1 O       0.105223  -2.635628   0.000000    0.000157   0.000114   0.000000
+   2 H      -0.777562  -3.276848  -1.443149   -0.000078  -0.000057  -0.001199
+   3 H      -0.777562  -3.276848   1.443149   -0.000078  -0.000057   0.001199
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -167789,12 +128683,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -167891,12 +128779,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -167957,12 +128839,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168017,96 +128893,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -168119,7 +128905,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -168138,14 +128924,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -168160,7 +128946,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -168175,7 +128961,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -168191,29 +128977,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    182.0
-   Time prior to 1st pass:    182.0
+   Time after variat. SCF:    184.5
+   Time prior to 1st pass:    184.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545362
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266401087 -8.56D+01  2.33D-07  2.62D-10   182.5
- d= 0,ls=0.0,diis     2    -76.4266401087  5.09D-12  7.22D-08  3.95D-10   182.8
+ d= 0,ls=0.0,diis     1    -76.4266401037 -8.56D+01  8.27D-08  1.01D-10   184.9
+ d= 0,ls=0.0,diis     2    -76.4266401037  3.94D-12  5.50D-08  1.60D-10   185.2
 
 
-         Total DFT energy =      -76.426640108651
-      One electron energy =     -123.079568467458
-           Coulomb energy =       46.758118217989
-    Exchange-Corr. energy =       -9.295426272880
- Nuclear repulsion energy =        9.190236413698
+         Total DFT energy =      -76.426640103694
+      One electron energy =     -123.079615809960
+           Coulomb energy =       46.758184642808
+    Exchange-Corr. energy =       -9.295434407529
+ Nuclear repulsion energy =        9.190225470986
 
  Numeric. integr. density =       10.000000015181
 
@@ -168223,13 +129009,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00643973 y =  -2.70743960 z =   0.00000000
+ x =   0.00642581 y =  -2.70739024 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.933709861835          -1.013195965185           0.000000000000
-          -1.013195965185           5.593207523921           0.000000000000
-           0.000000000000           0.000000000000           2.131009484203
+           4.933961041596          -1.013284495703           0.000000000000
+          -1.013284495703           5.592968386525           0.000000000000
+           0.000000000000           0.000000000000           2.131026174780
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -168261,12 +129047,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168297,20 +129077,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168323,16 +129089,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168345,10 +129101,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168391,18 +129143,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168426,16 +129166,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -168454,10 +129184,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -168548,16 +129274,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168575,7 +129291,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -168670,14 +129385,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -168717,13 +129424,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168742,12 +129442,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168766,12 +129460,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168796,21 +129484,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -168824,15 +129501,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -168845,7 +129513,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -168872,37 +129539,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168921,30 +129563,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -168981,9 +129599,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169014,63 +129629,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -169089,14 +129647,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -169111,7 +129669,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -169126,7 +129684,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -169135,12 +129693,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -169151,19 +129709,19 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 bqO    -0.122275   2.891449   0.000000   -0.000002   0.000012   0.000000
-   2 bqH     1.543289   3.589973   0.000000    0.000010   0.000008   0.000000
-   3 bqH     0.105891   1.083865   0.000000   -0.000002   0.000021   0.000000
-   4 O       0.105245  -2.635690   0.000000    0.000145   0.000111   0.000000
-   5 H      -0.777615  -3.276799  -1.443149   -0.000076  -0.000076  -0.001190
-   6 H      -0.777615  -3.276799   1.443149   -0.000076  -0.000076   0.001190
- 
+   1 bqO    -0.122263   2.891539   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543389   3.589856   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.105695   1.083928   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105223  -2.635628   0.000000    0.000147   0.000112   0.000000
+   5 H      -0.777562  -3.276848  -1.443149   -0.000076  -0.000076  -0.001191
+   6 H      -0.777562  -3.276848   1.443149   -0.000076  -0.000076   0.001191
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.79   |
+                 |  CPU   |       0.01   |       0.93   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.93   |
                  ----------------------------------------
 
 
@@ -169171,24 +129729,24 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122275   2.891449   0.000000    0.000002  -0.000001   0.000000
-   2 H       1.543289   3.589973   0.000000   -0.000001  -0.000003  -0.000000
-   3 H       0.105891   1.083865   0.000000    0.000000   0.000002  -0.000000
-   4 O       0.105245  -2.635690   0.000000   -0.000004  -0.000001   0.000000
-   5 H      -0.777615  -3.276799  -1.443149    0.000001   0.000001   0.000005
-   6 H      -0.777615  -3.276799   1.443149    0.000001   0.000001  -0.000005
- 
- 
+   1 O      -0.122263   2.891539   0.000000    0.000002  -0.000000   0.000000
+   2 H       1.543389   3.589856   0.000000   -0.000000  -0.000003  -0.000000
+   3 H       0.105695   1.083928   0.000000   -0.000001   0.000002  -0.000000
+   4 O       0.105223  -2.635628   0.000000   -0.000002  -0.000000   0.000000
+   5 H      -0.777562  -3.276848  -1.443149    0.000001   0.000001   0.000005
+   6 H      -0.777562  -3.276848   1.443149    0.000001   0.000001  -0.000005
 
-             BSSE error =       0.000225163749
-  Supermolecular energy =    -152.860112773580
-       Corrected energy =    -152.859887609831
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114917193
+  Supermolecular energy =    -152.860112768947
+       Corrected energy =    -152.859997851754
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    6    -152.85988761 -7.4D-09  0.00001  0.00000  0.00042  0.00124    184.5
+@    6    -152.85999785 -1.1D-08  0.00000  0.00000  0.00037  0.00112    187.1
                                      ok       ok                    
 
 
@@ -169197,55 +129755,37 @@ m value: 0  standard basis set name: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00000
     2 Stretch                  1     3                       0.96412   -0.00000
     3 Stretch                  3     4                       1.96830   -0.00000
-    4 Stretch                  4     5                       0.95738   -0.00001
-    5 Stretch                  4     6                       0.95738   -0.00001
-    6 Bend                     1     3     4               172.79584    0.00000
-    7 Bend                     2     1     3               105.55856   -0.00000
-    8 Bend                     3     4     5               110.75966    0.00000
-    9 Bend                     3     4     6               110.75966    0.00000
-   10 Bend                     5     4     6               105.81830   -0.00000
-   11 Torsion                  1     3     4     5          58.54663   -0.00000
-   12 Torsion                  1     3     4     6         -58.54663    0.00000
+    4 Stretch                  4     5                       0.95738   -0.00000
+    5 Stretch                  4     6                       0.95738   -0.00000
+    6 Bend                     1     3     4               172.80508    0.00000
+    7 Bend                     2     1     3               105.55801   -0.00000
+    8 Bend                     3     4     5               110.76198    0.00000
+    9 Bend                     3     4     6               110.76198    0.00000
+   10 Bend                     5     4     6               105.81806   -0.00000
+   11 Torsion                  1     3     4     5          58.54792   -0.00000
+   12 Torsion                  1     3     4     6         -58.54792    0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -169259,12 +129799,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169319,25 +129853,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169356,25 +129877,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169392,15 +129894,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -169420,48 +129913,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -169481,54 +129937,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169544,7 +129958,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -169559,18 +129973,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169595,12 +129997,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169613,16 +130009,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169634,8 +130020,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -169649,12 +130033,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169664,7 +130042,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -169718,7 +130096,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -169727,10 +130105,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169740,9 +130114,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -169763,18 +130135,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169805,7 +130165,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169890,13 +130249,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169939,12 +130291,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169957,11 +130303,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -169980,12 +130321,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170063,11 +130398,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -170082,12 +130412,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -170106,14 +130436,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -170126,7 +130456,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -170141,7 +130471,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -170157,89 +130487,89 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    184.7
-   Time prior to 1st pass:    184.7
+
+   Time after variat. SCF:    187.3
+   Time prior to 1st pass:    187.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545362
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601127447 -1.89D+02  4.28D-06  3.41D-07   185.1
- d= 0,ls=0.0,diis     2   -152.8601127823 -3.77D-08  1.26D-06  1.38D-08   185.4
- d= 0,ls=0.0,diis     3   -152.8601127826 -2.22D-10  4.17D-07  1.56D-08   185.7
+ d= 0,ls=0.0,diis     1   -152.8601127170 -1.89D+02  5.78D-06  5.76D-07   187.7
+ d= 0,ls=0.0,diis     2   -152.8601127812 -6.42D-08  1.64D-06  2.32D-08   188.0
+ d= 0,ls=0.0,diis     3   -152.8601127816 -3.65D-10  5.35D-07  2.64D-08   188.3
 
 
-         Total DFT energy =     -152.860112782563
-      One electron energy =     -282.495291284427
-           Coulomb energy =      111.695269768375
-    Exchange-Corr. energy =      -18.599488668503
- Nuclear repulsion energy =       36.539397401992
+         Total DFT energy =     -152.860112781559
+      One electron energy =     -282.495337939646
+           Coulomb energy =      111.695301085315
+    Exchange-Corr. energy =      -18.599491794326
+ Nuclear repulsion energy =       36.539415867098
 
- Numeric. integr. density =       19.999999997583
+ Numeric. integr. density =       19.999999999763
 
      Total iterative time =      1.0s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00489545 y =   0.06079526 z =   0.00000000
+ x =  -0.00490024 y =   0.06080799 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.718312538439          -0.747996722005           0.000000000000
-          -0.747996722005           8.244411856785           0.000000000000
-           0.000000000000           0.000000000000         284.566620962115
- 
- 
+         284.718130886722          -0.748726815234           0.000000000000
+          -0.748726815234           8.244346722134           0.000000000000
+           0.000000000000           0.000000000000         284.566389985254
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06472445     1.52997656     0.00000000
-    2 H                    1.0000     0.81654904     1.89987733     0.00000000
-    3 H                    1.0000     0.05626797     0.57347207     0.00000000
- 
+    1 O                    8.0000    -0.06472286     1.52998354     0.00000000
+    2 H                    1.0000     0.81655604     1.89987087     0.00000000
+    3 H                    1.0000     0.05625647     0.57347783     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -170248,26 +130578,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05576088    -1.39486282     0.00000000
-    2 H                    1.0000    -0.41157458    -1.73392363    -0.76369069
-    3 H                    1.0000    -0.41157458    -1.73392363     0.76369069
- 
+    1 O                    8.0000     0.05575321    -1.39485361     0.00000000
+    2 H                    1.0000    -0.41156929    -1.73393138    -0.76368997
+    3 H                    1.0000    -0.41156929    -1.73393138     0.76368997
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -170276,18 +130606,11 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -170296,17 +130619,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170331,18 +130643,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170352,11 +130652,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -170381,10 +130676,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -170398,10 +130689,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170414,59 +130701,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170485,11 +130731,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170502,25 +130743,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170564,9 +130786,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -170579,15 +130798,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -170601,12 +130811,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170631,28 +130835,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170665,9 +130847,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170680,13 +130859,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -170725,12 +130901,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170740,9 +130910,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -170758,12 +130925,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170775,9 +130936,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -170854,16 +131012,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -170878,10 +131032,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -170931,13 +131081,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170980,7 +131123,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -170998,10 +131140,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171025,6 +131163,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171044,24 +131183,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171072,21 +131198,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -171096,15 +131207,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171135,7 +131237,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -171154,14 +131256,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -171174,7 +131276,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -171189,7 +131291,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -171205,82 +131307,58 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    185.9
-   Time prior to 1st pass:    185.9
+   Time after variat. SCF:    188.5
+   Time prior to 1st pass:    188.5
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545362
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770053 -8.56D+01  2.66D-06  1.50D-07   186.1
- d= 0,ls=0.0,diis     2    -76.4264770217 -1.65D-08  4.54D-07  2.12D-09   186.2
- d= 0,ls=0.0,diis     3    -76.4264770221 -3.35D-10  1.31D-07  1.43D-10   186.3
+ d= 0,ls=0.0,diis     1    -76.4264769972 -8.56D+01  3.66D-06  2.85D-07   188.6
+ d= 0,ls=0.0,diis     2    -76.4264770286 -3.14D-08  6.20D-07  4.00D-09   188.7
+ d= 0,ls=0.0,diis     3    -76.4264770293 -6.41D-10  1.76D-07  1.89D-10   188.9
 
 
-         Total DFT energy =      -76.426477022078
-      One electron energy =     -123.035535187208
-           Coulomb energy =       46.735189757009
-    Exchange-Corr. energy =       -9.292587566367
- Nuclear repulsion energy =        9.166455974487
+         Total DFT energy =      -76.426477029260
+      One electron energy =     -123.035539908114
+           Coulomb energy =       46.735191422162
+    Exchange-Corr. energy =       -9.292587779708
+ Nuclear repulsion energy =        9.166459236400
 
  Numeric. integr. density =       10.000000013629
 
-     Total iterative time =      0.4s
+     Total iterative time =      0.3s
 
 
 
  center of mass
  --------------
- x =  -0.01632762 y =   2.82920650 z =   0.00000000
+ x =  -0.01632542 y =   2.82921814 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875716916          -0.875110204571           0.000000000000
-          -0.875110204571           2.645525607853           0.000000000000
-           0.000000000000           0.000000000000           6.361401324769
- 
+           3.715844914642          -0.875121365307           0.000000000000
+          -0.875121365307           2.645551599004           0.000000000000
+           0.000000000000           0.000000000000           6.361396513647
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171293,18 +131371,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171359,12 +131425,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171389,12 +131449,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171403,9 +131457,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171413,12 +131464,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171430,11 +131475,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -171467,19 +131509,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171491,17 +131520,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171527,24 +131545,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171563,18 +131563,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171599,11 +131587,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171627,13 +131610,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171647,10 +131623,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171663,10 +131635,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171708,35 +131676,19 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171767,9 +131719,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171788,10 +131737,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171833,8 +131778,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171854,12 +131797,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171887,7 +131824,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -171932,12 +131869,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -171960,7 +131891,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -171980,27 +131910,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172012,17 +131921,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -172043,31 +131941,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172085,11 +131964,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -172103,7 +131977,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -172122,14 +131996,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -172144,7 +132018,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -172159,7 +132033,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -172175,32 +132049,32 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    186.4
-   Time prior to 1st pass:    186.4
+   Time after variat. SCF:    189.0
+   Time prior to 1st pass:    189.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545362
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265919154 -8.56D+01  2.61D-06  1.75D-07   186.8
- d= 0,ls=0.0,diis     2    -76.4265919333 -1.79D-08  8.83D-07  7.44D-09   187.2
- d= 0,ls=0.0,diis     3    -76.4265919333 -6.72D-11  3.36D-07  9.03D-09   187.6
+ d= 0,ls=0.0,diis     1    -76.4265919061 -8.56D+01  3.62D-06  3.32D-07   189.4
+ d= 0,ls=0.0,diis     2    -76.4265919401 -3.40D-08  1.18D-06  1.34D-08   189.8
+ d= 0,ls=0.0,diis     3    -76.4265919402 -1.57D-10  4.52D-07  1.61D-08   190.2
 
 
-         Total DFT energy =      -76.426591933339
-      One electron energy =     -123.037513596269
-           Coulomb energy =       46.737436537532
-    Exchange-Corr. energy =       -9.292970849089
- Nuclear repulsion energy =        9.166455974487
+         Total DFT energy =      -76.426591940248
+      One electron energy =     -123.037584883793
+           Coulomb energy =       46.737514010626
+    Exchange-Corr. energy =       -9.292980303482
+ Nuclear repulsion energy =        9.166459236400
 
- Numeric. integr. density =       10.000000014643
+ Numeric. integr. density =       10.000000014655
 
      Total iterative time =      1.2s
 
@@ -172208,138 +132082,18 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01632762 y =   2.82920650 z =   0.00000000
+ x =  -0.01632542 y =   2.82921814 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875716916          -0.875110204571           0.000000000000
-          -0.875110204571           2.645525607853           0.000000000000
-           0.000000000000           0.000000000000           6.361401324769
- 
+           3.715844914642          -0.875121365307           0.000000000000
+          -0.875121365307           2.645551599004           0.000000000000
+           0.000000000000           0.000000000000           6.361396513647
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -172347,12 +132101,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172395,12 +132143,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172425,12 +132167,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172461,12 +132197,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172551,12 +132281,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172773,12 +132497,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172959,12 +132677,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -172995,72 +132707,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -173073,7 +132719,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -173092,14 +132738,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -173112,7 +132758,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -173127,7 +132773,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -173143,75 +132789,51 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    187.7
-   Time prior to 1st pass:    187.7
+   Time after variat. SCF:    190.3
+   Time prior to 1st pass:    190.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545352
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054804
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265298041 -8.56D+01  3.69D-06  1.55D-07   187.8
- d= 0,ls=0.0,diis     2    -76.4265298200 -1.59D-08  4.67D-07  2.69D-09   187.9
- d= 0,ls=0.0,diis     3    -76.4265298204 -3.51D-10  2.19D-07  2.79D-10   188.1
+ d= 0,ls=0.0,diis     1    -76.4265298005 -8.56D+01  4.42D-06  2.22D-07   190.4
+ d= 0,ls=0.0,diis     2    -76.4265298234 -2.29D-08  5.47D-07  3.76D-09   190.5
+ d= 0,ls=0.0,diis     3    -76.4265298239 -5.09D-10  2.59D-07  2.26D-10   190.6
 
 
-         Total DFT energy =      -76.426529820396
-      One electron energy =     -123.077988407322
-           Coulomb energy =       46.756401378855
-    Exchange-Corr. energy =       -9.295103835775
- Nuclear repulsion energy =        9.190161043846
+         Total DFT energy =      -76.426529823908
+      One electron energy =     -123.077995924415
+           Coulomb energy =       46.756400093976
+    Exchange-Corr. energy =       -9.295103672309
+ Nuclear repulsion energy =        9.190169678839
 
  Numeric. integr. density =       10.000000014546
 
-     Total iterative time =      0.4s
+     Total iterative time =      0.3s
 
 
 
  center of mass
  --------------
- x =   0.00653671 y =  -2.70761598 z =   0.00000000
+ x =   0.00652495 y =  -2.70760217 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932942126556          -1.012916668164           0.000000000000
-          -1.012916668164           5.594178489583           0.000000000000
-           0.000000000000           0.000000000000           2.131017183030
- 
+           4.933007707134          -1.012939203605           0.000000000000
+          -1.012939203605           5.594093109887           0.000000000000
+           0.000000000000           0.000000000000           2.131013193420
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -173225,37 +132847,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173268,18 +132865,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173294,17 +132879,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -173317,15 +132891,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -173339,11 +132904,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173404,12 +132964,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173452,16 +133006,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173491,15 +133035,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -173519,38 +133054,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -173621,18 +133129,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173662,8 +133158,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -173689,12 +133183,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173707,12 +133195,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173736,10 +133218,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -173771,17 +133249,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173806,12 +133273,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173839,18 +133300,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173869,18 +133321,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -173888,15 +133333,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173921,14 +133357,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173947,12 +133375,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -173988,10 +133410,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -174041,7 +133459,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -174060,14 +133478,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -174082,7 +133500,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -174097,7 +133515,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -174113,30 +133531,30 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    188.2
-   Time prior to 1st pass:    188.2
+   Time after variat. SCF:    190.8
+   Time prior to 1st pass:    190.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545352
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266400617 -8.56D+01  3.16D-06  1.67D-07   188.6
- d= 0,ls=0.0,diis     2    -76.4266400822 -2.05D-08  9.40D-07  5.38D-09   189.0
- d= 0,ls=0.0,diis     3    -76.4266400825 -2.96D-10  2.88D-07  4.68D-09   189.4
+ d= 0,ls=0.0,diis     1    -76.4266400526 -8.56D+01  4.11D-06  2.46D-07   191.2
+ d= 0,ls=0.0,diis     2    -76.4266400841 -3.15D-08  1.18D-06  8.40D-09   191.6
+ d= 0,ls=0.0,diis     3    -76.4266400846 -4.31D-10  3.63D-07  7.60D-09   192.0
 
 
-         Total DFT energy =      -76.426640082518
-      One electron energy =     -123.079337336066
-           Coulomb energy =       46.757940846176
-    Exchange-Corr. energy =       -9.295404636474
- Nuclear repulsion energy =        9.190161043846
+         Total DFT energy =      -76.426640084567
+      One electron energy =     -123.079313596405
+           Coulomb energy =       46.757903957732
+    Exchange-Corr. energy =       -9.295400124732
+ Nuclear repulsion energy =        9.190169678839
 
  Numeric. integr. density =       10.000000015178
 
@@ -174146,106 +133564,82 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00653671 y =  -2.70761598 z =   0.00000000
+ x =   0.00652495 y =  -2.70760217 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932942126556          -1.012916668164           0.000000000000
-          -1.012916668164           5.594178489583           0.000000000000
-           0.000000000000           0.000000000000           2.131017183030
+           4.933007707134          -1.012939203605           0.000000000000
+          -1.012939203605           5.594093109887           0.000000000000
+           0.000000000000           0.000000000000           2.131013193420
 
-             BSSE error =       0.000225173382
-  Supermolecular energy =    -152.860112782563
-       Corrected energy =    -152.859887609181
+             BSSE error =       0.000114910988
+  Supermolecular energy =    -152.860112781559
+       Corrected energy =    -152.859997870571
 
  Line search: 
-     step= 1.00 grad=-1.3D-09 hess= 2.0D-09 energy=   -152.859888 mode=accept  
- new step= 1.00                   predicted energy=   -152.859888
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 1.00 grad=-2.2D-09 hess=-1.7D-08 energy=   -152.859998 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   7
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06472445     1.52997656     0.00000000
-    2 H                    1.0000     0.81654904     1.89987733     0.00000000
-    3 H                    1.0000     0.05626797     0.57347207     0.00000000
-    4 O                    8.0000     0.05576088    -1.39486282     0.00000000
-    5 H                    1.0000    -0.41157458    -1.73392363    -0.76369069
-    6 H                    1.0000    -0.41157458    -1.73392363     0.76369069
- 
+    1 O                    8.0000    -0.06472286     1.52998354     0.00000000
+    2 H                    1.0000     0.81655604     1.89987087     0.00000000
+    3 H                    1.0000     0.05625647     0.57347783     0.00000000
+    4 O                    8.0000     0.05575321    -1.39485361     0.00000000
+    5 H                    1.0000    -0.41156929    -1.73393138    -0.76368997
+    6 H                    1.0000    -0.41156929    -1.73393138     0.76368997
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5393974020
+
+ Effective nuclear repulsion energy (a.u.)      36.5394158671
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0416508952     0.1632951238     0.0000000000
- 
+    -0.0417313545     0.1635092783     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -174277,18 +133671,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174313,18 +133695,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174339,18 +133709,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -174385,12 +133743,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174403,12 +133755,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174424,12 +133770,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -174463,11 +133803,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174479,12 +133814,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -174505,29 +133834,12 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -174559,7 +133871,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174572,21 +133883,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174598,18 +133900,13 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174628,11 +133925,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174693,12 +133985,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174710,11 +133996,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -174722,7 +134006,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -174846,9 +134129,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -174865,12 +134145,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174901,12 +134175,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174925,42 +134193,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -174979,12 +134223,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175015,54 +134253,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
 
  Summary of "ao basis" -> "ao basis" (spherical)
  ------------------------------------------------------------------------------
@@ -175076,12 +134266,12 @@ m value: 0  standard basis set name: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -175100,14 +134290,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -175120,7 +134310,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -175135,7 +134325,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -175151,69 +134341,69 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    189.6
-   Time prior to 1st pass:    189.6
+
+   Time after variat. SCF:    192.3
+   Time prior to 1st pass:    192.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545352
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601127838 -1.89D+02  1.85D-07  1.60D-10   190.0
- d= 0,ls=0.0,diis     2   -152.8601127838 -1.50D-11  4.40D-08  2.22D-10   190.3
+ d= 0,ls=0.0,diis     1   -152.8601127837 -1.89D+02  2.38D-07  2.61D-10   192.6
+ d= 0,ls=0.0,diis     2   -152.8601127837 -1.44D-11  5.57D-08  3.60D-10   192.9
 
 
-         Total DFT energy =     -152.860112783837
-      One electron energy =     -282.495298123872
-           Coulomb energy =      111.695276377495
-    Exchange-Corr. energy =      -18.599488439452
- Nuclear repulsion energy =       36.539397401992
+         Total DFT energy =     -152.860112783717
+      One electron energy =     -282.495335753165
+           Coulomb energy =      111.695297043622
+    Exchange-Corr. energy =      -18.599489941272
+ Nuclear repulsion energy =       36.539415867098
 
- Numeric. integr. density =       19.999999997583
+ Numeric. integr. density =       19.999999999763
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00489545 y =   0.06079526 z =   0.00000000
+ x =  -0.00490024 y =   0.06080799 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.718312538439          -0.747996722005           0.000000000000
-          -0.747996722005           8.244411856785           0.000000000000
-           0.000000000000           0.000000000000         284.566620962115
+         284.718130886722          -0.748726815234           0.000000000000
+          -0.748726815234           8.244346722134           0.000000000000
+           0.000000000000           0.000000000000         284.566389985254
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175269,18 +134459,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175293,23 +134471,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175329,12 +134495,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175353,18 +134513,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175390,22 +134538,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175419,12 +134551,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175434,14 +134560,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175466,31 +134584,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175502,18 +134600,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -175522,10 +134608,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175533,18 +134615,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175557,59 +134627,17 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175629,18 +134657,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175662,12 +134678,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -175680,13 +134690,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -175710,7 +134714,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -175752,7 +134756,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -175770,12 +134774,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -175784,13 +134783,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175815,18 +134807,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175848,8 +134834,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -175864,10 +134848,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175911,13 +134891,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -175932,12 +134909,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -175965,7 +134936,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -175979,9 +134950,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -175992,7 +134960,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -176001,11 +134969,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176024,12 +134987,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176047,14 +135004,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -176073,14 +135023,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -176093,7 +135043,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -176108,7 +135058,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -176117,12 +135067,24 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -176134,39 +135096,39 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122311   2.891236   0.000000    0.000020  -0.000003   0.000000
-   2 H       1.543054   3.590248   0.000000   -0.000002   0.000015   0.000000
-   3 H       0.106331   1.083705   0.000000   -0.000005   0.000090   0.000000
-   4 O       0.105373  -2.635909   0.000000   -0.000013  -0.000053   0.000000
-   5 H      -0.777763  -3.276641  -1.443166    0.000001  -0.000024   0.000007
-   6 H      -0.777763  -3.276641   1.443166    0.000001  -0.000024  -0.000007
- 
+   1 O      -0.122308   2.891250   0.000000    0.000020  -0.000003   0.000000
+   2 H       1.543067   3.590235   0.000000   -0.000002   0.000014   0.000000
+   3 H       0.106309   1.083716   0.000000   -0.000005   0.000091   0.000000
+   4 O       0.105358  -2.635891   0.000000   -0.000014  -0.000054   0.000000
+   5 H      -0.777753  -3.276655  -1.443165    0.000001  -0.000024   0.000008
+   6 H      -0.777753  -3.276655   1.443165    0.000001  -0.000024  -0.000008
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06472445     1.52997656     0.00000000
-    2 H                    1.0000     0.81654904     1.89987733     0.00000000
-    3 H                    1.0000     0.05626797     0.57347207     0.00000000
- 
+    1 O                    8.0000    -0.06472286     1.52998354     0.00000000
+    2 H                    1.0000     0.81655604     1.89987087     0.00000000
+    3 H                    1.0000     0.05625647     0.57347783     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -176175,26 +135137,26 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05576088    -1.39486282     0.00000000
-    2 H                    1.0000    -0.41157458    -1.73392363    -0.76369069
-    3 H                    1.0000    -0.41157458    -1.73392363     0.76369069
- 
+    1 O                    8.0000     0.05575321    -1.39485361     0.00000000
+    2 H                    1.0000    -0.41156929    -1.73393138    -0.76368997
+    3 H                    1.0000    -0.41156929    -1.73393138     0.76368997
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -176203,34 +135165,12 @@ m value: 0  standard basis set name: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -176274,19 +135214,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -176306,12 +135238,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176390,12 +135316,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176414,18 +135334,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176456,12 +135364,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176484,16 +135386,8 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176505,9 +135399,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -176527,16 +135418,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176567,12 +135448,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176584,13 +135459,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -176604,40 +135472,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176694,22 +135528,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -176732,15 +135550,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176753,12 +135562,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176771,12 +135574,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176801,12 +135598,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176825,15 +135616,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176852,16 +135634,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176880,12 +135652,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -176958,26 +135724,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177008,14 +135754,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177033,10 +135771,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -177062,7 +135796,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -177081,14 +135815,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -177101,7 +135835,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -177116,7 +135850,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -177132,56 +135866,45 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    191.9
-   Time prior to 1st pass:    191.9
+   Time after variat. SCF:    194.6
+   Time prior to 1st pass:    194.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545352
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770221 -8.56D+01  7.90D-08  6.75D-11   192.1
- d= 0,ls=0.0,diis     2    -76.4264770221  2.86D-12  4.20D-08  1.06D-10   192.2
+ d= 0,ls=0.0,diis     1    -76.4264770293 -8.56D+01  8.48D-08  7.96D-11   194.7
+ d= 0,ls=0.0,diis     2    -76.4264770293  2.96D-12  4.50D-08  1.17D-10   194.8
 
 
-         Total DFT energy =      -76.426477022086
-      One electron energy =     -123.035537260016
-           Coulomb energy =       46.735192114277
-    Exchange-Corr. energy =       -9.292587850834
- Nuclear repulsion energy =        9.166455974487
+         Total DFT energy =      -76.426477029275
+      One electron energy =     -123.035543931460
+           Coulomb energy =       46.735196000992
+    Exchange-Corr. energy =       -9.292588335207
+ Nuclear repulsion energy =        9.166459236400
 
  Numeric. integr. density =       10.000000013629
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
  center of mass
  --------------
- x =  -0.01632762 y =   2.82920650 z =   0.00000000
+ x =  -0.01632542 y =   2.82921814 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875716916          -0.875110204571           0.000000000000
-          -0.875110204571           2.645525607853           0.000000000000
-           0.000000000000           0.000000000000           6.361401324769
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+           3.715844914642          -0.875121365307           0.000000000000
+          -0.875121365307           2.645551599004           0.000000000000
+           0.000000000000           0.000000000000           6.361396513647
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -177219,13 +135942,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177249,7 +135965,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -177257,24 +135972,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177299,12 +136002,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177323,12 +136020,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177345,17 +136036,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -177374,11 +136054,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -177387,12 +136062,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177423,17 +136092,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177470,12 +136128,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177488,12 +136140,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177506,12 +136152,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177536,14 +136176,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177556,12 +136188,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177578,11 +136204,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -177603,12 +136224,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177679,17 +136294,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -177698,49 +136302,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -177784,12 +136350,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177809,16 +136369,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -177850,12 +136400,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177874,20 +136418,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177906,24 +136436,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -177936,12 +136454,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178000,18 +136512,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -178030,14 +136536,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -178050,7 +136556,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -178065,7 +136571,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -178074,12 +136580,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -178090,34 +136596,22 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122311   2.891236   0.000000    0.000428   0.007881  -0.000000
-   2 H       1.543054   3.590248   0.000000   -0.001013   0.000022  -0.000000
-   3 H       0.106331   1.083705   0.000000    0.000585  -0.007903   0.000000
- 
+   1 O      -0.122308   2.891250   0.000000    0.000428   0.007880  -0.000000
+   2 H       1.543067   3.590235   0.000000   -0.001013   0.000022  -0.000000
+   3 H       0.106309   1.083716   0.000000    0.000585  -0.007903   0.000000
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -178143,41 +136637,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178190,62 +136661,18 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178258,9 +136685,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178272,13 +136696,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -178292,18 +136709,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178316,12 +136721,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178332,11 +136731,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -178350,18 +136744,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -178387,18 +136775,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178408,8 +136784,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -178447,18 +136821,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -178482,12 +136844,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -178497,24 +136853,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178533,12 +136871,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178617,18 +136949,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178665,12 +136985,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178701,17 +137015,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178735,12 +137038,11 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -178753,6 +137055,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -178765,7 +137068,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -178780,19 +137082,11 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178805,16 +137099,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -178832,10 +137116,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -178888,7 +137168,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -178908,8 +137188,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -178959,7 +137237,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -178978,14 +137256,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -179000,7 +137278,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -179015,7 +137293,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -179031,31 +137309,31 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    192.7
-   Time prior to 1st pass:    192.7
+   Time after variat. SCF:    195.4
+   Time prior to 1st pass:    195.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545352
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265919341 -8.56D+01  9.36D-08  3.59D-11   193.1
- d= 0,ls=0.0,diis     2    -76.4265919341 -1.75D-12  2.33D-08  4.15D-11   193.4
+ d= 0,ls=0.0,diis     1    -76.4265919416 -8.56D+01  1.30D-07  7.29D-11   195.8
+ d= 0,ls=0.0,diis     2    -76.4265919416 -2.27D-12  3.36D-08  8.64D-11   196.2
 
 
-         Total DFT energy =      -76.426591934071
-      One electron energy =     -123.037330361463
-           Coulomb energy =       46.737227860167
-    Exchange-Corr. energy =       -9.292945407263
- Nuclear repulsion energy =        9.166455974487
+         Total DFT energy =      -76.426591941554
+      One electron energy =     -123.037341766944
+           Coulomb energy =       46.737237139986
+    Exchange-Corr. energy =       -9.292946550996
+ Nuclear repulsion energy =        9.166459236400
 
- Numeric. integr. density =       10.000000014643
+ Numeric. integr. density =       10.000000014655
 
      Total iterative time =      0.8s
 
@@ -179063,13 +137341,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01632762 y =   2.82920650 z =   0.00000000
+ x =  -0.01632542 y =   2.82921814 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875716916          -0.875110204571           0.000000000000
-          -0.875110204571           2.645525607853           0.000000000000
-           0.000000000000           0.000000000000           6.361401324769
+           3.715844914642          -0.875121365307           0.000000000000
+          -0.875121365307           2.645551599004           0.000000000000
+           0.000000000000           0.000000000000           6.361396513647
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -179143,22 +137421,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179170,10 +137432,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -179186,10 +137444,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -179235,12 +137489,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -179251,19 +137499,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179276,12 +137511,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179300,20 +137529,10 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -179321,9 +137540,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -179343,22 +137559,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179395,12 +137595,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179419,12 +137613,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179444,16 +137632,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -179464,13 +137642,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -179479,10 +137651,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179492,7 +137660,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -179525,18 +137693,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179549,22 +137705,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179577,20 +137723,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179615,12 +137747,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179639,12 +137765,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179653,6 +137773,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -179675,17 +137796,6 @@ m value: 0  standard basis set name: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -179695,21 +137805,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -179723,16 +137818,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -179742,9 +137827,6 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -179754,14 +137836,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -179797,12 +137871,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179833,21 +137901,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -179871,9 +137924,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -179910,7 +137960,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -179929,14 +137979,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -179951,7 +138001,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -179966,7 +138016,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -179975,12 +138025,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -179991,37 +138041,25 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122311   2.891236   0.000000    0.000450   0.007865  -0.000000
-   2 H       1.543054   3.590248   0.000000   -0.001028   0.000029   0.000000
-   3 H       0.106331   1.083705   0.000000    0.000581  -0.007833  -0.000000
-   4 bqO     0.105373  -2.635909   0.000000   -0.000004  -0.000053   0.000000
-   5 bqH    -0.777763  -3.276641  -1.443166    0.000000  -0.000004   0.000001
-   6 bqH    -0.777763  -3.276641   1.443166    0.000000  -0.000004  -0.000001
- 
+   1 O      -0.122308   2.891250   0.000000    0.000450   0.007865  -0.000000
+   2 H       1.543067   3.590235   0.000000   -0.001028   0.000029   0.000000
+   3 H       0.106309   1.083716   0.000000    0.000581  -0.007832  -0.000000
+   4 bqO     0.105358  -2.635891   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777753  -3.276655  -1.443165    0.000000  -0.000004   0.000001
+   6 bqH    -0.777753  -3.276655   1.443165    0.000000  -0.000004  -0.000001
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.78   |
+                 |  CPU   |       0.00   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.78   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -180185,12 +138223,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180215,16 +138247,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180285,30 +138307,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180333,12 +138331,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180381,50 +138373,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180437,24 +138391,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180467,24 +138409,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180497,24 +138427,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180539,12 +138457,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180575,9 +138487,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180590,26 +138499,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -180617,12 +138511,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180677,30 +138565,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180743,18 +138607,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180767,12 +138619,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180809,24 +138655,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180839,12 +138667,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -180863,7 +138685,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -180882,14 +138704,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -180902,7 +138724,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -180917,7 +138739,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -180933,45 +138755,45 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    195.2
-   Time prior to 1st pass:    195.2
+   Time after variat. SCF:    198.1
+   Time prior to 1st pass:    198.1
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545352
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265298204 -8.56D+01  1.36D-07  1.33D-10   195.3
- d= 0,ls=0.0,diis     2    -76.4265298204  4.93D-12  6.05D-08  2.10D-10   195.5
+ d= 0,ls=0.0,diis     1    -76.4265298239 -8.56D+01  1.29D-07  1.02D-10   198.2
+ d= 0,ls=0.0,diis     2    -76.4265298239  3.10D-12  5.30D-08  1.50D-10   198.3
 
 
-         Total DFT energy =      -76.426529820413
-      One electron energy =     -123.077989161246
-           Coulomb energy =       46.756402230464
-    Exchange-Corr. energy =       -9.295103933477
- Nuclear repulsion energy =        9.190161043846
+         Total DFT energy =      -76.426529823930
+      One electron energy =     -123.077999783736
+           Coulomb energy =       46.756404481786
+    Exchange-Corr. energy =       -9.295104200818
+ Nuclear repulsion energy =        9.190169678839
 
  Numeric. integr. density =       10.000000014546
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
  center of mass
  --------------
- x =   0.00653671 y =  -2.70761598 z =   0.00000000
+ x =   0.00652495 y =  -2.70760217 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932942126556          -1.012916668164           0.000000000000
-          -1.012916668164           5.594178489583           0.000000000000
-           0.000000000000           0.000000000000           2.131017183030
+           4.933007707134          -1.012939203605           0.000000000000
+          -1.012939203605           5.594093109887           0.000000000000
+           0.000000000000           0.000000000000           2.131013193420
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181021,10 +138843,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181043,22 +138861,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181083,18 +138891,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181107,13 +138903,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181126,12 +138915,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181150,18 +138933,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181178,8 +138949,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -181205,7 +138974,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181216,12 +138984,9 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181234,12 +138999,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181299,9 +139058,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181309,18 +139065,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181333,16 +139077,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181372,14 +139106,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181417,22 +139143,13 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -181447,17 +139164,7 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -181478,18 +139185,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181513,16 +139208,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181536,16 +139227,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181555,14 +139236,12 @@ m value: 0  standard basis set name: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -181601,48 +139280,18 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181661,7 +139310,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181675,23 +139323,12 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181716,13 +139353,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -181773,46 +139403,10 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -181831,14 +139425,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -181851,7 +139445,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -181866,7 +139460,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -181875,12 +139469,12 @@ m value: 0  standard basis set name: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -181891,22 +139485,52 @@ m value: 0  standard basis set name: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O       0.105373  -2.635909   0.000000    0.000162   0.000117   0.000000
-   2 H      -0.777763  -3.276641  -1.443166   -0.000081  -0.000059  -0.001206
-   3 H      -0.777763  -3.276641   1.443166   -0.000081  -0.000059   0.001206
- 
+   1 O       0.105358  -2.635891   0.000000    0.000161   0.000117   0.000000
+   2 H      -0.777753  -3.276655  -1.443165   -0.000081  -0.000058  -0.001205
+   3 H      -0.777753  -3.276655   1.443165   -0.000081  -0.000058   0.001205
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -181944,58 +139568,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -182006,86 +139578,6 @@ m value: 0  standard basis set name: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -182220,132 +139712,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -182466,12 +139832,84 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -182562,30 +140000,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -182628,54 +140042,6 @@ m value: 0  standard basis set name: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -182760,7 +140126,7 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -182779,14 +140145,14 @@ m value: 0  standard basis set name: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -182801,7 +140167,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -182816,7 +140182,7 @@ m value: 0  standard basis set name: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -182832,29 +140198,29 @@ m value: 0  standard basis set name: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    195.9
-   Time prior to 1st pass:    195.9
+   Time after variat. SCF:    198.9
+   Time prior to 1st pass:    198.9
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545352
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266400829 -8.56D+01  1.76D-07  1.23D-10   196.4
- d= 0,ls=0.0,diis     2    -76.4266400829 -4.55D-13  4.75D-08  1.75D-10   196.8
+ d= 0,ls=0.0,diis     1    -76.4266400852 -8.56D+01  2.11D-07  1.76D-10   199.3
+ d= 0,ls=0.0,diis     2    -76.4266400852 -1.39D-12  5.61D-08  2.47D-10   199.7
 
 
-         Total DFT energy =      -76.426640082898
-      One electron energy =     -123.079451100768
-           Coulomb energy =       46.758070419613
-    Exchange-Corr. energy =       -9.295420445590
- Nuclear repulsion energy =        9.190161043846
+         Total DFT energy =      -76.426640085186
+      One electron energy =     -123.079461177105
+           Coulomb energy =       46.758072045852
+    Exchange-Corr. energy =       -9.295420632771
+ Nuclear repulsion energy =        9.190169678839
 
  Numeric. integr. density =       10.000000015178
 
@@ -182864,13 +140230,13 @@ m value: 0  standard basis set name: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00653671 y =  -2.70761598 z =   0.00000000
+ x =   0.00652495 y =  -2.70760217 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932942126556          -1.012916668164           0.000000000000
-          -1.012916668164           5.594178489583           0.000000000000
-           0.000000000000           0.000000000000           2.131017183030
+           4.933007707134          -1.012939203605           0.000000000000
+          -1.012939203605           5.594093109887           0.000000000000
+           0.000000000000           0.000000000000           2.131013193420
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -182878,23 +140244,11 @@ m value: 0  standard basis set name: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set n
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-ame: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -183010,12 +140364,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183028,18 +140376,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183064,18 +140400,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183088,14 +140412,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183148,30 +140464,8 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183208,12 +140502,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183249,7 +140537,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -183286,10 +140573,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -183326,7 +140609,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -183334,11 +140616,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -183382,12 +140659,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183496,19 +140767,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183521,58 +140779,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set n
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-ame: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -183593,18 +140804,6 @@ ame: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -183621,13 +140820,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183646,18 +140838,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183670,48 +140850,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -183730,14 +140868,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -183752,7 +140890,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -183767,7 +140905,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -183776,12 +140914,12 @@ ame: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -183792,19 +140930,19 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 bqO    -0.122311   2.891236   0.000000   -0.000002   0.000012   0.000000
-   2 bqH     1.543054   3.590248   0.000000    0.000010   0.000008   0.000000
-   3 bqH     0.106331   1.083705   0.000000   -0.000002   0.000021   0.000000
-   4 O       0.105373  -2.635909   0.000000    0.000152   0.000116   0.000000
-   5 H      -0.777763  -3.276641  -1.443166   -0.000079  -0.000078  -0.001198
-   6 H      -0.777763  -3.276641   1.443166   -0.000079  -0.000078   0.001198
- 
+   1 bqO    -0.122308   2.891250   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543067   3.590235   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.106309   1.083716   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105358  -2.635891   0.000000    0.000151   0.000115   0.000000
+   5 H      -0.777753  -3.276655  -1.443165   -0.000079  -0.000078  -0.001197
+   6 H      -0.777753  -3.276655   1.443165   -0.000079  -0.000078   0.001197
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.79   |
+                 |  CPU   |       0.01   |       0.94   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.94   |
                  ----------------------------------------
 
 
@@ -183812,24 +140950,24 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122311   2.891236   0.000000   -0.000001   0.000001   0.000000
-   2 H       1.543054   3.590248   0.000000    0.000002   0.000000  -0.000000
-   3 H       0.106331   1.083705   0.000000    0.000001  -0.000001  -0.000000
-   4 O       0.105373  -2.635909   0.000000    0.000001   0.000002   0.000000
-   5 H      -0.777763  -3.276641  -1.443166   -0.000002  -0.000001  -0.000002
-   6 H      -0.777763  -3.276641   1.443166   -0.000002  -0.000001   0.000002
- 
- 
+   1 O      -0.122308   2.891250   0.000000   -0.000001   0.000000   0.000000
+   2 H       1.543067   3.590235   0.000000    0.000002   0.000000  -0.000000
+   3 H       0.106309   1.083716   0.000000    0.000001  -0.000001  -0.000000
+   4 O       0.105358  -2.635891   0.000000    0.000000   0.000001   0.000000
+   5 H      -0.777753  -3.276655  -1.443165   -0.000001  -0.000000  -0.000001
+   6 H      -0.777753  -3.276655   1.443165   -0.000001  -0.000000   0.000001
 
-             BSSE error =       0.000225174471
-  Supermolecular energy =    -152.860112783837
-       Corrected energy =    -152.859887609367
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114912279
+  Supermolecular energy =    -152.860112783717
+       Corrected energy =    -152.859997871438
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    7    -152.85988761  4.6D-10  0.00000  0.00000  0.00018  0.00044    198.5
+@    7    -152.85999787 -2.0D-08  0.00000  0.00000  0.00023  0.00061    201.6
                                      ok       ok                    
 
 
@@ -183838,7 +140976,7 @@ ame: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95576    0.00000
@@ -183846,41 +140984,29 @@ ame: "aug-pc-2"
     3 Stretch                  3     4                       1.96833   -0.00000
     4 Stretch                  4     5                       0.95739    0.00000
     5 Stretch                  4     6                       0.95739    0.00000
-    6 Bend                     1     3     4               172.77594   -0.00000
-    7 Bend                     2     1     3               105.56016    0.00000
-    8 Bend                     3     4     5               110.74922    0.00000
-    9 Bend                     3     4     6               110.74922    0.00000
+    6 Bend                     1     3     4               172.77683   -0.00000
+    7 Bend                     2     1     3               105.56008   -0.00000
+    8 Bend                     3     4     5               110.75027    0.00000
+    9 Bend                     3     4     6               110.75027    0.00000
    10 Bend                     5     4     6               105.81884    0.00000
-   11 Torsion                  1     3     4     5          58.54050    0.00000
-   12 Torsion                  1     3     4     6         -58.54050   -0.00000
+   11 Torsion                  1     3     4     5          58.54114    0.00000
+   12 Torsion                  1     3     4     6         -58.54114   -0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                               BSSE Energy Correction
                               ----------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -183948,12 +141074,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -183972,12 +141092,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184008,16 +141122,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184033,8 +141137,6 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -184042,11 +141144,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -184054,23 +141151,10 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -184080,48 +141164,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184134,34 +141176,17 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -184175,19 +141200,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184218,10 +141230,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184234,22 +141242,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184260,7 +141252,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -184280,16 +141271,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -184297,13 +141278,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184357,10 +141331,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -184428,24 +141398,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184536,12 +141488,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184554,12 +141500,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184578,12 +141518,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184596,17 +141530,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -184632,12 +141560,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -184684,18 +141606,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -184723,12 +141633,12 @@ ame: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -184747,14 +141657,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -184767,7 +141677,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -184782,7 +141692,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -184798,88 +141708,88 @@ ame: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    198.7
-   Time prior to 1st pass:    198.7
+
+   Time after variat. SCF:    201.8
+   Time prior to 1st pass:    201.8
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545352
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601127863 -1.89D+02  4.31D-07  4.94D-09   199.1
- d= 0,ls=0.0,diis     2   -152.8601127868 -5.50D-10  2.34D-07  3.27D-10   199.4
+ d= 0,ls=0.0,diis     1   -152.8601127853 -1.89D+02  5.56D-07  8.32D-09   202.1
+ d= 0,ls=0.0,diis     2   -152.8601127862 -8.80D-10  2.74D-07  4.50D-10   202.5
 
 
-         Total DFT energy =     -152.860112786835
-      One electron energy =     -282.495433988942
-           Coulomb energy =      111.695358288717
-    Exchange-Corr. energy =      -18.599498040729
- Nuclear repulsion energy =       36.539460954120
+         Total DFT energy =     -152.860112786164
+      One electron energy =     -282.495419668796
+           Coulomb energy =      111.695351403334
+    Exchange-Corr. energy =      -18.599497585675
+ Nuclear repulsion energy =       36.539453064973
 
- Numeric. integr. density =       19.999999999783
+ Numeric. integr. density =       19.999999999784
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00488403 y =   0.06077460 z =   0.00000000
+ x =  -0.00488645 y =   0.06078010 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.717963911864          -0.746227803757           0.000000000000
-          -0.746227803757           8.244496850081           0.000000000000
-           0.000000000000           0.000000000000         284.566447959940
- 
- 
+         284.718119295701          -0.746623564143           0.000000000000
+          -0.746623564143           8.244471344165           0.000000000000
+           0.000000000000           0.000000000000         284.566569842715
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
-    2 H                    1.0000     0.81654020     1.89987296     0.00000000
-    3 H                    1.0000     0.05627512     0.57346351     0.00000000
- 
+    1 O                    8.0000    -0.06472681     1.52996812     0.00000000
+    2 H                    1.0000     0.81654298     1.89987218     0.00000000
+    3 H                    1.0000     0.05627146     0.57346634     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -184888,26 +141798,26 @@ ame: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05577866    -1.39487713     0.00000000
-    2 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
-    3 H                    1.0000    -0.41158100    -1.73390403     0.76368657
- 
+    1 O                    8.0000     0.05577470    -1.39487366     0.00000000
+    2 H                    1.0000    -0.41157903    -1.73390855    -0.76368693
+    3 H                    1.0000    -0.41157903    -1.73390855     0.76368693
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -184916,12 +141826,12 @@ ame: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -185001,15 +141911,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185022,148 +141923,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185211,49 +141970,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185356,26 +142072,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185393,6 +142089,13 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185421,11 +142124,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -185446,64 +142144,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185589,6 +142229,24 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185649,6 +142307,30 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185775,7 +142457,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -185794,14 +142476,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -185814,7 +142496,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -185829,7 +142511,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -185845,29 +142527,29 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    199.6
-   Time prior to 1st pass:    199.6
+   Time after variat. SCF:    202.6
+   Time prior to 1st pass:    202.6
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545352
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770503 -8.56D+01  1.12D-07  2.51D-10   199.7
- d= 0,ls=0.0,diis     2    -76.4264770503 -2.59D-11  3.62D-08  1.15D-11   199.8
+ d= 0,ls=0.0,diis     1    -76.4264770487 -8.56D+01  1.96D-07  8.02D-10   202.8
+ d= 0,ls=0.0,diis     2    -76.4264770488 -8.75D-11  4.25D-08  1.75D-11   202.9
 
 
-         Total DFT energy =      -76.426477050284
-      One electron energy =     -123.035558066623
-           Coulomb energy =       46.735192252930
-    Exchange-Corr. energy =       -9.292587875008
- Nuclear repulsion energy =        9.166476638417
+         Total DFT energy =      -76.426477048805
+      One electron energy =     -123.035555656408
+           Coulomb energy =       46.735190564669
+    Exchange-Corr. energy =       -9.292587671810
+ Nuclear repulsion energy =        9.166475714743
 
  Numeric. integr. density =       10.000000013629
 
@@ -185877,27 +142559,18 @@ ame: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01633326 y =   2.82918507 z =   0.00000000
+ x =  -0.01633186 y =   2.82919118 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875115866          -0.875090846564           0.000000000000
-          -0.875090846564           2.645497268193           0.000000000000
-           0.000000000000           0.000000000000           6.361372384059
- 
+           3.715867260857          -0.875095778867           0.000000000000
+          -0.875095778867           2.645506382773           0.000000000000
+           0.000000000000           0.000000000000           6.361373643631
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -185910,9 +142583,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -185921,10 +142591,6 @@ ame: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -185968,12 +142634,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -185998,12 +142658,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186016,35 +142670,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -186061,8 +142691,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -186106,24 +142734,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186178,12 +142788,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186214,12 +142818,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186256,12 +142854,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186280,12 +142872,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186358,20 +142944,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186399,12 +142971,6 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -186418,27 +142984,11 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -186448,22 +142998,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186480,7 +143014,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -186495,13 +143028,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186520,42 +143046,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186574,12 +143064,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186646,24 +143130,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186712,18 +143178,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186742,7 +143196,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -186761,14 +143215,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -186783,7 +143237,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -186798,7 +143252,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -186814,29 +143268,29 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    200.0
-   Time prior to 1st pass:    200.0
+   Time after variat. SCF:    203.0
+   Time prior to 1st pass:    203.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545352
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265919620 -8.56D+01  2.28D-07  3.68D-10   200.4
- d= 0,ls=0.0,diis     2    -76.4265919621 -3.66D-11  2.25D-08  4.62D-12   200.8
+ d= 0,ls=0.0,diis     1    -76.4265919605 -8.56D+01  2.93D-07  1.06D-09   203.4
+ d= 0,ls=0.0,diis     2    -76.4265919606 -1.08D-10  5.40D-08  2.34D-11   203.8
 
 
-         Total DFT energy =      -76.426591962050
-      One electron energy =     -123.037352218752
-           Coulomb energy =       46.737229209902
-    Exchange-Corr. energy =       -9.292945591618
- Nuclear repulsion energy =        9.166476638417
+         Total DFT energy =      -76.426591960568
+      One electron energy =     -123.037345289242
+           Coulomb energy =       46.737222390300
+    Exchange-Corr. energy =       -9.292944776369
+ Nuclear repulsion energy =        9.166475714743
 
  Numeric. integr. density =       10.000000014643
 
@@ -186846,24 +143300,17 @@ ame: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01633326 y =   2.82918507 z =   0.00000000
+ x =  -0.01633186 y =   2.82919118 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875115866          -0.875090846564           0.000000000000
-          -0.875090846564           2.645497268193           0.000000000000
-           0.000000000000           0.000000000000           6.361372384059
- 
+           3.715867260857          -0.875095778867           0.000000000000
+          -0.875095778867           2.645506382773           0.000000000000
+           0.000000000000           0.000000000000           6.361373643631
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -186890,24 +143337,12 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186923,26 +143358,17 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -186956,12 +143382,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -186971,16 +143391,6 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -187026,14 +143436,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187075,10 +143477,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187097,7 +143495,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187111,16 +143508,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187133,14 +143520,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187169,6 +143548,7 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187181,15 +143561,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187202,10 +143573,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187218,9 +143585,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -187279,12 +143643,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187297,15 +143655,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187329,20 +143678,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187350,10 +143685,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187372,14 +143703,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187410,33 +143733,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187454,23 +143750,12 @@ ame: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187495,10 +143780,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187535,7 +143816,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187543,18 +143823,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187573,24 +143841,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187609,17 +143859,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187662,19 +143901,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187711,7 +143937,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -187730,14 +143956,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -187750,7 +143976,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -187765,7 +143991,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -187781,170 +144007,50 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    200.9
-   Time prior to 1st pass:    200.9
+   Time after variat. SCF:    203.9
+   Time prior to 1st pass:    203.9
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545352
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265298389 -8.56D+01  6.34D-07  4.50D-09   201.0
- d= 0,ls=0.0,diis     2    -76.4265298393 -4.61D-10  9.61D-08  9.68D-11   201.1
+ d= 0,ls=0.0,diis     1    -76.4265298369 -8.56D+01  8.01D-07  7.16D-09   204.0
+ d= 0,ls=0.0,diis     2    -76.4265298377 -7.39D-10  1.07D-07  1.33D-10   204.1
 
 
-         Total DFT energy =      -76.426529839320
-      One electron energy =     -123.078028097732
-           Coulomb energy =       46.756407797413
-    Exchange-Corr. energy =       -9.295104639715
- Nuclear repulsion energy =        9.190195100715
+         Total DFT energy =      -76.426529837685
+      One electron energy =     -123.078021920066
+           Coulomb energy =       46.756403245618
+    Exchange-Corr. energy =       -9.295104076486
+ Nuclear repulsion energy =        9.190192913249
 
  Numeric. integr. density =       10.000000014548
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
  center of mass
  --------------
- x =   0.00656519 y =  -2.70763586 z =   0.00000000
+ x =   0.00655896 y =  -2.70763099 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932749816185          -1.012867804444           0.000000000000
-          -1.012867804444           5.594277763332           0.000000000000
-           0.000000000000           0.000000000000           2.131014777513
- 
+           4.932788418146          -1.012878788605           0.000000000000
+          -1.012878788605           5.594246286259           0.000000000000
+           0.000000000000           0.000000000000           2.131013907254
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -187964,12 +144070,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -187994,12 +144094,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188132,16 +144226,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188214,12 +144298,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188255,8 +144333,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -188312,12 +144388,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188348,12 +144418,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188378,12 +144442,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188396,12 +144454,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188438,12 +144490,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188480,24 +144526,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188534,22 +144562,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188562,12 +144574,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188591,8 +144597,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -188630,12 +144634,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188678,7 +144676,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -188697,14 +144695,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -188719,7 +144717,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -188734,7 +144732,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -188750,29 +144748,29 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    201.3
-   Time prior to 1st pass:    201.3
+   Time after variat. SCF:    204.2
+   Time prior to 1st pass:    204.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545352
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114473911
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266401038 -8.56D+01  4.33D-07  4.62D-09   201.7
- d= 0,ls=0.0,diis     2    -76.4266401043 -4.72D-10  2.25D-07  3.18D-10   202.1
+ d= 0,ls=0.0,diis     1    -76.4266401013 -8.56D+01  5.45D-07  7.34D-09   204.6
+ d= 0,ls=0.0,diis     2    -76.4266401020 -7.71D-10  2.58D-07  4.00D-10   205.0
 
 
-         Total DFT energy =      -76.426640104308
-      One electron energy =     -123.079569657878
-           Coulomb energy =       46.758166616782
-    Exchange-Corr. energy =       -9.295432163928
- Nuclear repulsion energy =        9.190195100715
+         Total DFT energy =      -76.426640102023
+      One electron energy =     -123.079568099620
+           Coulomb energy =       46.758167310584
+    Exchange-Corr. energy =       -9.295432226235
+ Nuclear repulsion energy =        9.190192913249
 
  Numeric. integr. density =       10.000000015179
 
@@ -188782,90 +144780,82 @@ ame: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00656519 y =  -2.70763586 z =   0.00000000
+ x =   0.00655896 y =  -2.70763099 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932749816185          -1.012867804444           0.000000000000
-          -1.012867804444           5.594277763332           0.000000000000
-           0.000000000000           0.000000000000           2.131014777513
+           4.932788418146          -1.012878788605           0.000000000000
+          -1.012878788605           5.594246286259           0.000000000000
+           0.000000000000           0.000000000000           2.131013907254
 
-             BSSE error =       0.000225176755
-  Supermolecular energy =    -152.860112786835
-       Corrected energy =    -152.859887610080
+             BSSE error =       0.000114911762
+  Supermolecular energy =    -152.860112786164
+       Corrected energy =    -152.859997874402
 
  Line search: 
-     step= 1.00 grad=-7.6D-11 hess=-6.4D-10 energy=   -152.859888 mode=accept  
- new step= 1.00                   predicted energy=   -152.859888
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
+     step= 1.00 grad=-6.5D-11 hess=-2.9D-09 energy=   -152.859998 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   8
           --------
- 
- 
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
-    2 H                    1.0000     0.81654020     1.89987296     0.00000000
-    3 H                    1.0000     0.05627512     0.57346351     0.00000000
-    4 O                    8.0000     0.05577866    -1.39487713     0.00000000
-    5 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
-    6 H                    1.0000    -0.41158100    -1.73390403     0.76368657
- 
+    1 O                    8.0000    -0.06472681     1.52996812     0.00000000
+    2 H                    1.0000     0.81654298     1.89987218     0.00000000
+    3 H                    1.0000     0.05627146     0.57346634     0.00000000
+    4 O                    8.0000     0.05577470    -1.39487366     0.00000000
+    5 H                    1.0000    -0.41157903    -1.73390855    -0.76368693
+    6 H                    1.0000    -0.41157903    -1.73390855     0.76368693
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5394609541
+
+ Effective nuclear repulsion energy (a.u.)      36.5394530650
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0414587209     0.1629476159     0.0000000000
- 
+    -0.0414993821     0.1630400080     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
- 
+
+
+
                         BSSE Correction to Energy Gradient
                         ----------------------------------
- 
- 
- 
+
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -188891,13 +144881,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -188940,27 +144923,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189057,10 +145019,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189097,12 +145055,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189168,20 +145120,11 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -189195,13 +145138,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189213,11 +145149,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -189268,23 +145199,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189351,42 +145265,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -189400,19 +145283,8 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -189435,12 +145307,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189459,18 +145325,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189481,13 +145335,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -189495,12 +145342,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189512,11 +145353,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -189531,54 +145367,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189597,14 +145391,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189614,11 +145400,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -189642,16 +145424,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -189660,8 +145432,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -189673,6 +145443,7 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -189697,7 +145468,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -189712,12 +145482,12 @@ ame: "aug-pc-2"
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a'        115
         a"         69
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -189736,14 +145506,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -189756,7 +145526,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -189771,7 +145541,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -189787,69 +145557,69 @@ ame: "aug-pc-2"
 
 
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a'          2 a"      
- 
+
   Orbital symmetries:
- 
+
      1 a'          2 a'          3 a'          4 a'          5 a"      
      6 a'          7 a'          8 a'          9 a'         10 a"      
     11 a'         12 a'         13 a"         14 a'         15 a'      
     16 a'         17 a"         18 a'         19 a"         20 a'      
- 
-   Time after variat. SCF:    202.3
-   Time prior to 1st pass:    202.3
+
+   Time after variat. SCF:    205.3
+   Time prior to 1st pass:    205.3
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      5        Max. recs in file   =    545342
+ Max. records in memory =      7        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.96            12964476
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.41           114411831
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -152.8601127869 -1.89D+02  1.75D-07  3.64D-10   202.7
- d= 0,ls=0.0,diis     2   -152.8601127868  3.16D-11  1.06D-07  5.99D-10   203.0
+ d= 0,ls=0.0,diis     1   -152.8601127861 -1.89D+02  2.03D-07  5.13D-10   205.6
+ d= 0,ls=0.0,diis     2   -152.8601127861 -2.33D-12  1.24D-07  8.53D-10   206.0
 
 
-         Total DFT energy =     -152.860112786820
-      One electron energy =     -282.495450620842
-           Coulomb energy =      111.695377019707
-    Exchange-Corr. energy =      -18.599500139805
- Nuclear repulsion energy =       36.539460954120
+         Total DFT energy =     -152.860112786142
+      One electron energy =     -282.495438171807
+           Coulomb energy =      111.695372226400
+    Exchange-Corr. energy =      -18.599499905708
+ Nuclear repulsion energy =       36.539453064973
 
- Numeric. integr. density =       19.999999999783
+ Numeric. integr. density =       19.999999999784
 
      Total iterative time =      0.7s
 
 
- 
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a'                8.0          8.0
                      a"                2.0          2.0
- 
+
 
  center of mass
  --------------
- x =  -0.00488403 y =   0.06077460 z =   0.00000000
+ x =  -0.00488645 y =   0.06078010 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-         284.717963911864          -0.746227803757           0.000000000000
-          -0.746227803757           8.244496850081           0.000000000000
-           0.000000000000           0.000000000000         284.566447959940
+         284.718119295701          -0.746623564143           0.000000000000
+          -0.746623564143           8.244471344165           0.000000000000
+           0.000000000000           0.000000000000         284.566569842715
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -189872,7 +145642,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -189893,12 +145663,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -189932,7 +145696,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -189962,7 +145726,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -189971,14 +145735,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190006,7 +145762,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -190027,30 +145783,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190063,12 +145801,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190086,14 +145818,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190104,7 +145828,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -190119,12 +145843,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190137,14 +145855,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190160,8 +145870,6 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190175,12 +145883,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190195,9 +145897,6 @@ ame: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190216,16 +145915,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -190235,26 +145924,11 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -190277,24 +145951,13 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190319,26 +145982,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -190350,11 +145993,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190385,12 +146023,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190403,24 +146035,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190467,13 +146081,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190505,39 +146112,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -190552,11 +146131,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190598,15 +146172,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190614,11 +146179,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190643,17 +146203,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190679,18 +146233,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -190709,14 +146251,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -190729,7 +146271,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   500
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -190744,7 +146286,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -190753,12 +146295,12 @@ ame: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -190770,39 +146312,39 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122318   2.891214   0.000000    0.000022  -0.000004   0.000000
-   2 H       1.543037   3.590239   0.000000   -0.000004   0.000013   0.000000
-   3 H       0.106345   1.083689   0.000000   -0.000005   0.000092   0.000000
-   4 O       0.105406  -2.635936   0.000000   -0.000016  -0.000056   0.000000
-   5 H      -0.777775  -3.276604  -1.443158    0.000002  -0.000023   0.000010
-   6 H      -0.777775  -3.276604   1.443158    0.000002  -0.000023  -0.000010
- 
+   1 O      -0.122316   2.891221   0.000000    0.000022  -0.000004   0.000000
+   2 H       1.543042   3.590238   0.000000   -0.000004   0.000013   0.000000
+   3 H       0.106338   1.083694   0.000000   -0.000005   0.000092   0.000000
+   4 O       0.105399  -2.635929   0.000000   -0.000016  -0.000056   0.000000
+   5 H      -0.777772  -3.276612  -1.443159    0.000002  -0.000023   0.000010
+   6 H      -0.777772  -3.276612   1.443159    0.000002  -0.000023  -0.000010
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.66   |
+                 |  CPU   |       0.01   |       0.65   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.66   |
+                 |  WALL  |       0.01   |       0.65   |
                  ----------------------------------------
- 
- 
+
+
                            Geometry "first" -> "      "
                            ----------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
-    2 H                    1.0000     0.81654020     1.89987296     0.00000000
-    3 H                    1.0000     0.05627512     0.57346351     0.00000000
- 
+    1 O                    8.0000    -0.06472681     1.52996812     0.00000000
+    2 H                    1.0000     0.81654298     1.89987218     0.00000000
+    3 H                    1.0000     0.05627146     0.57346634     0.00000000
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -190811,26 +146353,26 @@ ame: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
- 
+
+
+
                           Geometry "second" -> "       "
                           ------------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.05577866    -1.39487713     0.00000000
-    2 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
-    3 H                    1.0000    -0.41158100    -1.73390403     0.76368657
- 
+    1 O                    8.0000     0.05577470    -1.39487366     0.00000000
+    2 H                    1.0000    -0.41157903    -1.73390855    -0.76368693
+    3 H                    1.0000    -0.41157903    -1.73390855     0.76368693
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -190839,20 +146381,12 @@ ame: "aug-pc-2"
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190865,10 +146399,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190878,9 +146408,6 @@ ame: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -190888,18 +146415,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190936,36 +146451,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -190984,18 +146475,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191008,18 +146487,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191032,16 +146499,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191054,21 +146511,7 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -191086,17 +146529,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191107,25 +146539,12 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -191145,18 +146564,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -191179,12 +146586,9 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191208,16 +146612,10 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -191248,11 +146646,9 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191276,12 +146672,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -191292,12 +146682,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191310,18 +146694,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191340,34 +146712,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191440,12 +146784,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191599,12 +146937,6 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
@@ -191620,12 +146952,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191644,12 +146970,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191668,12 +146988,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191698,7 +147012,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -191717,14 +147031,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -191737,7 +147051,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -191752,7 +147066,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -191768,45 +147082,45 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    204.6
-   Time prior to 1st pass:    204.6
+   Time after variat. SCF:    207.7
+   Time prior to 1st pass:    207.7
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545342
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514175
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4264770503 -8.56D+01  3.34D-08  1.30D-11   204.8
- d= 0,ls=0.0,diis     2    -76.4264770503  3.27D-13  1.86D-08  2.14D-11   204.9
+ d= 0,ls=0.0,diis     1    -76.4264770488 -8.56D+01  3.33D-08  1.22D-11   207.8
+ d= 0,ls=0.0,diis     2    -76.4264770488  1.02D-12  1.79D-08  1.96D-11   207.9
 
 
-         Total DFT energy =      -76.426477050284
-      One electron energy =     -123.035561830703
-           Coulomb energy =       46.735196528636
-    Exchange-Corr. energy =       -9.292588386635
- Nuclear repulsion energy =        9.166476638417
+         Total DFT energy =      -76.426477048806
+      One electron energy =     -123.035559773527
+           Coulomb energy =       46.735195242274
+    Exchange-Corr. energy =       -9.292588232297
+ Nuclear repulsion energy =        9.166475714743
 
  Numeric. integr. density =       10.000000013629
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
 
  center of mass
  --------------
- x =  -0.01633326 y =   2.82918507 z =   0.00000000
+ x =  -0.01633186 y =   2.82919118 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875115866          -0.875090846564           0.000000000000
-          -0.875090846564           2.645497268193           0.000000000000
-           0.000000000000           0.000000000000           6.361372384059
+           3.715867260857          -0.875095778867           0.000000000000
+          -0.875095778867           2.645506382773           0.000000000000
+           0.000000000000           0.000000000000           6.361373643631
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -191827,10 +147141,6 @@ ame: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -191838,24 +147148,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191880,12 +147172,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -191914,14 +147200,7 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -191963,12 +147242,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192005,12 +147278,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192035,15 +147302,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192218,16 +147476,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192240,24 +147488,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192270,12 +147506,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192293,10 +147523,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -192316,12 +147542,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192334,24 +147554,12 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192400,26 +147608,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192438,12 +147632,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192456,48 +147644,18 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192510,12 +147668,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192564,12 +147716,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192588,66 +147734,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -192666,14 +147752,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -192686,7 +147772,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -192701,7 +147787,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -192710,12 +147796,12 @@ ame: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -192726,42 +147812,22 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122318   2.891214   0.000000    0.000430   0.007880  -0.000000
-   2 H       1.543037   3.590239   0.000000   -0.001015   0.000021  -0.000000
-   3 H       0.106345   1.083689   0.000000    0.000585  -0.007901   0.000000
- 
+   1 O      -0.122316   2.891221   0.000000    0.000430   0.007880  -0.000000
+   2 H       1.543042   3.590238   0.000000   -0.001015   0.000021  -0.000000
+   3 H       0.106338   1.083694   0.000000    0.000585  -0.007901   0.000000
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -192779,10 +147845,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -192807,14 +147869,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -192827,10 +147881,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -192845,59 +147895,23 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -192929,12 +147943,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192953,18 +147961,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -192981,13 +147977,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -193032,11 +148021,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193073,12 +148057,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193157,12 +148135,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193181,23 +148153,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193232,6 +148187,7 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -193245,15 +148201,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193272,25 +148219,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193309,13 +148243,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193328,16 +148255,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193353,8 +148270,6 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
@@ -193375,26 +148290,18 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -193402,18 +148309,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -193424,7 +148324,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -193439,28 +148339,12 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193478,17 +148362,9 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -193514,7 +148390,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -193523,8 +148399,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193542,15 +148416,11 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -193565,22 +148435,10 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
   
 
 
@@ -193595,7 +148453,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -193614,14 +148472,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -193636,7 +148494,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -193651,7 +148509,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -193667,29 +148525,29 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    205.4
-   Time prior to 1st pass:    205.4
+   Time after variat. SCF:    208.4
+   Time prior to 1st pass:    208.4
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545342
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265919621 -8.56D+01  7.97D-09  1.21D-12   205.8
- d= 0,ls=0.0,diis     2    -76.4265919621  2.42D-13  5.27D-09  1.80D-12   206.1
+ d= 0,ls=0.0,diis     1    -76.4265919606 -8.56D+01  3.62D-08  2.20D-11   208.8
+ d= 0,ls=0.0,diis     2    -76.4265919606  1.08D-12  2.24D-08  3.61D-11   209.3
 
 
-         Total DFT energy =      -76.426591962051
-      One electron energy =     -123.037350727012
-           Coulomb energy =       46.737227477734
-    Exchange-Corr. energy =       -9.292945351191
- Nuclear repulsion energy =        9.166476638417
+         Total DFT energy =      -76.426591960568
+      One electron energy =     -123.037339412563
+           Coulomb energy =       46.737215652252
+    Exchange-Corr. energy =       -9.292943915000
+ Nuclear repulsion energy =        9.166475714743
 
  Numeric. integr. density =       10.000000014643
 
@@ -193699,13 +148557,13 @@ ame: "aug-pc-2"
 
  center of mass
  --------------
- x =  -0.01633326 y =   2.82918507 z =   0.00000000
+ x =  -0.01633186 y =   2.82919118 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           3.715875115866          -0.875090846564           0.000000000000
-          -0.875090846564           2.645497268193           0.000000000000
-           0.000000000000           0.000000000000           6.361372384059
+           3.715867260857          -0.875095778867           0.000000000000
+          -0.875095778867           2.645506382773           0.000000000000
+           0.000000000000           0.000000000000           6.361373643631
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -193761,15 +148619,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193782,43 +148631,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -193830,11 +148648,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -193847,15 +148660,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -193904,7 +148708,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -193912,11 +148715,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194073,17 +148871,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194095,19 +148882,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -194127,18 +148901,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194151,12 +148913,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194181,12 +148937,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194199,22 +148949,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194293,12 +149027,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194323,17 +149051,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194358,27 +149075,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194433,12 +149129,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -194487,66 +149177,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -194565,14 +149195,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -194587,7 +149217,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -194602,7 +149232,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -194611,12 +149241,12 @@ ame: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -194627,37 +149257,25 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122318   2.891214   0.000000    0.000452   0.007865  -0.000000
-   2 H       1.543037   3.590239   0.000000   -0.001030   0.000028   0.000000
-   3 H       0.106345   1.083689   0.000000    0.000582  -0.007831  -0.000000
-   4 bqO     0.105406  -2.635936   0.000000   -0.000004  -0.000053   0.000000
-   5 bqH    -0.777775  -3.276604  -1.443158    0.000000  -0.000004   0.000001
-   6 bqH    -0.777775  -3.276604   1.443158    0.000000  -0.000004  -0.000001
- 
+   1 O      -0.122316   2.891221   0.000000    0.000452   0.007865  -0.000000
+   2 H       1.543042   3.590238   0.000000   -0.001030   0.000028   0.000000
+   3 H       0.106338   1.083694   0.000000    0.000582  -0.007831  -0.000000
+   4 bqO     0.105399  -2.635929   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777772  -3.276612  -1.443159    0.000000  -0.000004   0.000001
+   6 bqH    -0.777772  -3.276612   1.443159    0.000000  -0.000004  -0.000001
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.01   |       0.77   |
+                 |  CPU   |       0.01   |       0.92   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.77   |
+                 |  WALL  |       0.01   |       0.92   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -194839,126 +149457,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195202,14 +149700,6 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -195234,19 +149724,9 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195271,12 +149751,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195325,12 +149799,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195379,50 +149847,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195434,35 +149864,7 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195499,7 +149901,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -195518,14 +149920,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -195538,7 +149940,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -195553,7 +149955,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -195569,29 +149971,29 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    207.9
-   Time prior to 1st pass:    207.9
+   Time after variat. SCF:    211.2
+   Time prior to 1st pass:    211.2
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      4        Max. recs in file   =    545342
+ Max. records in memory =      5        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13054540
-          Stack Space remaining (MW):       13.11            13106604
+           Heap Space remaining (MW):      114.51           114514439
+          Stack Space remaining (MW):      123.88           123882796
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4265298393 -8.56D+01  7.21D-08  4.30D-11   208.0
- d= 0,ls=0.0,diis     2    -76.4265298393  2.09D-12  3.36D-08  6.71D-11   208.1
+ d= 0,ls=0.0,diis     1    -76.4265298377 -8.56D+01  6.94D-08  2.72D-11   211.3
+ d= 0,ls=0.0,diis     2    -76.4265298377  7.96D-13  2.64D-08  3.90D-11   211.4
 
 
-         Total DFT energy =      -76.426529839327
-      One electron energy =     -123.078035560434
-           Coulomb energy =       46.756416282605
-    Exchange-Corr. energy =       -9.295105662213
- Nuclear repulsion energy =        9.190195100715
+         Total DFT energy =      -76.426529837700
+      One electron energy =     -123.078027673131
+           Coulomb energy =       46.756409789180
+    Exchange-Corr. energy =       -9.295104866998
+ Nuclear repulsion energy =        9.190192913249
 
  Numeric. integr. density =       10.000000014548
 
@@ -195601,19 +150003,13 @@ ame: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00656519 y =  -2.70763586 z =   0.00000000
+ x =   0.00655896 y =  -2.70763099 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932749816185          -1.012867804444           0.000000000000
-          -1.012867804444           5.594277763332           0.000000000000
-           0.000000000000           0.000000000000           2.131014777513
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+           4.932788418146          -1.012878788605           0.000000000000
+          -1.012878788605           5.594246286259           0.000000000000
+           0.000000000000           0.000000000000           2.131013907254
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -195651,28 +150047,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195715,14 +150089,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195735,19 +150101,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195766,12 +150119,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195814,17 +150161,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195855,12 +150191,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195885,13 +150215,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195910,12 +150233,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -195964,11 +150281,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196053,18 +150365,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196089,8 +150389,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196103,21 +150401,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196135,10 +150418,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -196224,15 +150503,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196251,18 +150521,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196299,24 +150557,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196329,14 +150569,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196358,33 +150590,11 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
@@ -196395,30 +150605,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196437,18 +150623,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -196467,14 +150641,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -196487,7 +150661,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   300
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -196502,7 +150676,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -196511,12 +150685,12 @@ ame: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -196527,34 +150701,22 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O       0.105406  -2.635936   0.000000    0.000159   0.000115   0.000000
-   2 H      -0.777775  -3.276604  -1.443158   -0.000080  -0.000058  -0.001202
-   3 H      -0.777775  -3.276604   1.443158   -0.000080  -0.000058   0.001202
- 
+   1 O       0.105399  -2.635929   0.000000    0.000159   0.000115   0.000000
+   2 H      -0.777772  -3.276612  -1.443159   -0.000080  -0.000058  -0.001203
+   3 H      -0.777772  -3.276612   1.443159   -0.000080  -0.000058   0.001203
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.06   |
+                 |  CPU   |       0.00   |       0.07   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.06   |
+                 |  WALL  |       0.00   |       0.07   |
                  ----------------------------------------
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -196622,23 +150784,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196650,7 +150801,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -196680,21 +150830,9 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -196730,12 +150868,11 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -196748,7 +150885,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -196765,14 +150901,10 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -196796,12 +150928,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196823,7 +150949,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -196848,34 +150974,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -196889,9 +150987,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -196908,7 +151003,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -196916,11 +151011,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -196934,12 +151024,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -196955,13 +151039,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -196998,23 +151076,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -197034,7 +151095,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197042,18 +151102,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197091,13 +151139,6 @@ ame: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197108,7 +151149,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -197116,9 +151157,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197126,39 +151164,22 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-
- **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197171,11 +151192,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197184,8 +151200,6 @@ ame: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -197195,30 +151209,19 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197230,9 +151233,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197240,18 +151240,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197264,24 +151252,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197306,12 +151276,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197324,12 +151288,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197352,18 +151310,12 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -197372,12 +151324,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197396,7 +151342,7 @@ ame: "aug-pc-2"
 
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -197415,14 +151361,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -197437,7 +151383,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -197452,7 +151398,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -197468,31 +151414,31 @@ ame: "aug-pc-2"
 
 
 
-   Time after variat. SCF:    208.6
-   Time prior to 1st pass:    208.6
+   Time after variat. SCF:    212.0
+   Time prior to 1st pass:    212.0
 
  Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      6        Max. recs in file   =    545342
+ Max. records in memory =      8        Max. recs in file   =  19867661
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13027420
-          Stack Space remaining (MW):       13.11            13106108
+           Heap Space remaining (MW):      114.47           114474775
+          Stack Space remaining (MW):      123.88           123882300
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.4266401043 -8.56D+01  1.64D-07  3.56D-10   209.0
- d= 0,ls=0.0,diis     2    -76.4266401043  1.78D-11  1.01D-07  5.86D-10   209.4
+ d= 0,ls=0.0,diis     1    -76.4266401020 -8.56D+01  1.85D-07  4.54D-10   212.4
+ d= 0,ls=0.0,diis     2    -76.4266401020  2.19D-11  1.14D-07  7.46D-10   212.8
 
 
-         Total DFT energy =      -76.426640104293
-      One electron energy =     -123.079587969813
-           Coulomb energy =       46.758187489870
-    Exchange-Corr. energy =       -9.295434725064
- Nuclear repulsion energy =        9.190195100715
+         Total DFT energy =      -76.426640102005
+      One electron energy =     -123.079590603084
+           Coulomb energy =       46.758192973949
+    Exchange-Corr. energy =       -9.295435386118
+ Nuclear repulsion energy =        9.190192913249
 
- Numeric. integr. density =       10.000000015179
+ Numeric. integr. density =       10.000000015178
 
      Total iterative time =      0.8s
 
@@ -197500,13 +151446,13 @@ ame: "aug-pc-2"
 
  center of mass
  --------------
- x =   0.00656519 y =  -2.70763586 z =   0.00000000
+ x =   0.00655896 y =  -2.70763099 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-           4.932749816185          -1.012867804444           0.000000000000
-          -1.012867804444           5.594277763332           0.000000000000
-           0.000000000000           0.000000000000           2.131014777513
+           4.932788418146          -1.012878788605           0.000000000000
+          -1.012878788605           5.594246286259           0.000000000000
+           0.000000000000           0.000000000000           2.131013907254
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197538,30 +151484,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197586,18 +151508,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197614,6 +151524,7 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197622,7 +151533,6 @@ ame: "aug-pc-2"
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
-  
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
@@ -197658,18 +151568,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197694,48 +151592,24 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197747,10 +151621,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197758,13 +151628,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197780,24 +151643,11 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
@@ -197814,12 +151664,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
+
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197838,30 +151688,12 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197874,29 +151706,12 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197914,7 +151729,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -197934,12 +151748,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -197976,12 +151784,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198000,12 +151802,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198024,12 +151820,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198042,18 +151832,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198078,9 +151856,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198135,12 +151910,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198152,9 +151921,6 @@ ame: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
 
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
@@ -198162,18 +151928,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198190,11 +151944,6 @@ ame: "aug-pc-2"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
    242:       0.167180E+01           0.000000E+00           0.209400E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -198206,7 +151955,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -198260,14 +152009,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
-  
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -198282,17 +152024,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198305,12 +152036,6 @@ ame: "aug-pc-2"
    235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   235:       0.147820E+05           0.535190E-03           0.000000E+00
-  
-
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
@@ -198320,8 +152045,7 @@ ame: "aug-pc-2"
  **** WARNING Zero Coefficient **** on atom "               O"
  angular momentum value: 0  standard basis set name: "aug-pc-2"
  input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
   
 
  **** WARNING Zero Coefficient **** on atom "               O"
@@ -198342,12 +152066,6 @@ ame: "aug-pc-2"
    242:       0.167180E+01           0.000000E+00           0.209400E+00
   
 
- **** WARNING Zero Coefficient **** on atom "               O"
- angular momentum value: 0  standard basis set name: "aug-pc-2"
- input line that generated warning:
-   242:       0.167180E+01           0.000000E+00           0.209400E+00
-  
- 
             General Information
             -------------------
           SCF calculation type: DFT
@@ -198366,14 +152084,14 @@ ame: "aug-pc-2"
           Convergence on energy requested:  1.00D-09
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
-          Using LibXC version      5.1.5
+          Using LibXC version      6.0.0
                      Hartree-Fock (Exact) Exchange  0.420          
                                          gga_c_bmk  1.000
                                     hyb_mgga_x_bmk  1.000
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  xfine     
@@ -198388,7 +152106,7 @@ ame: "aug-pc-2"
           Grid pruning is: on 
           Number of quadrature shells:   600
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -198403,7 +152121,7 @@ ame: "aug-pc-2"
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-12
@@ -198412,12 +152130,12 @@ ame: "aug-pc-2"
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-14
 
- 
- 
+
+
                             NWChem DFT Gradient Module
                             --------------------------
- 
- 
+
+
 
   charge          =   0.00
   wavefunction    = closed shell
@@ -198428,19 +152146,19 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 bqO    -0.122318   2.891214   0.000000   -0.000002   0.000012   0.000000
-   2 bqH     1.543037   3.590239   0.000000    0.000010   0.000008   0.000000
-   3 bqH     0.106345   1.083689   0.000000   -0.000002   0.000021   0.000000
-   4 O       0.105406  -2.635936   0.000000    0.000149   0.000114   0.000000
-   5 H      -0.777775  -3.276604  -1.443158   -0.000078  -0.000077  -0.001194
-   6 H      -0.777775  -3.276604   1.443158   -0.000078  -0.000077   0.001194
- 
+   1 bqO    -0.122316   2.891221   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543042   3.590238   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.106338   1.083694   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105399  -2.635929   0.000000    0.000149   0.000114   0.000000
+   5 H      -0.777772  -3.276612  -1.443159   -0.000078  -0.000077  -0.001195
+   6 H      -0.777772  -3.276612   1.443159   -0.000078  -0.000077   0.001195
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.79   |
+                 |  CPU   |       0.01   |       0.93   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       0.79   |
+                 |  WALL  |       0.01   |       0.93   |
                  ----------------------------------------
 
 
@@ -198448,24 +152166,24 @@ ame: "aug-pc-2"
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 O      -0.122318   2.891214   0.000000    0.000001  -0.000000   0.000000
-   2 H       1.543037   3.590239   0.000000    0.000000  -0.000001  -0.000000
-   3 H       0.106345   1.083689   0.000000    0.000000   0.000001  -0.000000
-   4 O       0.105406  -2.635936   0.000000   -0.000002  -0.000001   0.000000
-   5 H      -0.777775  -3.276604  -1.443158   -0.000000   0.000001   0.000001
-   6 H      -0.777775  -3.276604   1.443158   -0.000000   0.000001  -0.000001
- 
- 
+   1 O      -0.122316   2.891221   0.000000    0.000001  -0.000000   0.000000
+   2 H       1.543042   3.590238   0.000000    0.000000  -0.000001  -0.000000
+   3 H       0.106338   1.083694   0.000000    0.000000   0.000001  -0.000000
+   4 O       0.105399  -2.635929   0.000000   -0.000001  -0.000001   0.000000
+   5 H      -0.777772  -3.276612  -1.443159   -0.000000   0.000000   0.000001
+   6 H      -0.777772  -3.276612   1.443159   -0.000000   0.000000  -0.000001
 
-             BSSE error =       0.000225176733
-  Supermolecular energy =    -152.860112786820
-       Corrected energy =    -152.859887610086
 
-  no constraints, skipping   0.000000000000000E+000
+
+             BSSE error =       0.000114911762
+  Supermolecular energy =    -152.860112786142
+       Corrected energy =    -152.859997874380
+
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    8    -152.85988761 -7.2D-10  0.00000  0.00000  0.00002  0.00004    211.1
+@    8    -152.85999787 -2.9D-09  0.00000  0.00000  0.00002  0.00004    214.7
                                      ok       ok       ok       ok  
 
 
@@ -198474,7 +152192,7 @@ ame: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00000
@@ -198482,15 +152200,15 @@ ame: "aug-pc-2"
     3 Stretch                  3     4                       1.96834   -0.00000
     4 Stretch                  4     5                       0.95738   -0.00000
     5 Stretch                  4     6                       0.95738   -0.00000
-    6 Bend                     1     3     4               172.77561    0.00000
+    6 Bend                     1     3     4               172.77587    0.00000
     7 Bend                     2     1     3               105.56007   -0.00000
-    8 Bend                     3     4     5               110.74697    0.00000
-    9 Bend                     3     4     6               110.74697    0.00000
-   10 Bend                     5     4     6               105.81857   -0.00000
-   11 Torsion                  1     3     4     5          58.53894   -0.00000
-   12 Torsion                  1     3     4     6         -58.53894    0.00000
+    8 Bend                     3     4     5               110.74748    0.00000
+    9 Bend                     3     4     6               110.74748    0.00000
+   10 Bend                     5     4     6               105.81861   -0.00000
+   11 Torsion                  1     3     4     5          58.53928    0.00000
+   12 Torsion                  1     3     4     6         -58.53928   -0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
+
 
       ----------------------
       Optimization converged
@@ -198499,7 +152217,7 @@ ame: "aug-pc-2"
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    8    -152.85988761 -7.2D-10  0.00000  0.00000  0.00002  0.00004    211.1
+@    8    -152.85999787 -2.9D-09  0.00000  0.00000  0.00002  0.00004    214.7
                                      ok       ok       ok       ok  
 
 
@@ -198508,7 +152226,7 @@ ame: "aug-pc-2"
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00000
@@ -198516,69 +152234,69 @@ ame: "aug-pc-2"
     3 Stretch                  3     4                       1.96834   -0.00000
     4 Stretch                  4     5                       0.95738   -0.00000
     5 Stretch                  4     6                       0.95738   -0.00000
-    6 Bend                     1     3     4               172.77561    0.00000
+    6 Bend                     1     3     4               172.77587    0.00000
     7 Bend                     2     1     3               105.56007   -0.00000
-    8 Bend                     3     4     5               110.74697    0.00000
-    9 Bend                     3     4     6               110.74697    0.00000
-   10 Bend                     5     4     6               105.81857   -0.00000
-   11 Torsion                  1     3     4     5          58.53894   -0.00000
-   12 Torsion                  1     3     4     6         -58.53894    0.00000
+    8 Bend                     3     4     5               110.74748    0.00000
+    9 Bend                     3     4     6               110.74748    0.00000
+   10 Bend                     5     4     6               105.81861   -0.00000
+   11 Torsion                  1     3     4     5          58.53928    0.00000
+   12 Torsion                  1     3     4     6         -58.53928   -0.00000
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
- 
- 
+
+
+
                             Geometry "geometry" -> "w2"
                             ---------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
-    2 H                    1.0000     0.81654020     1.89987296     0.00000000
-    3 H                    1.0000     0.05627512     0.57346351     0.00000000
-    4 O                    8.0000     0.05577866    -1.39487713     0.00000000
-    5 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
-    6 H                    1.0000    -0.41158100    -1.73390403     0.76368657
- 
+    1 O                    8.0000    -0.06472681     1.52996812     0.00000000
+    2 H                    1.0000     0.81654298     1.89987218     0.00000000
+    3 H                    1.0000     0.05627146     0.57346634     0.00000000
+    4 O                    8.0000     0.05577470    -1.39487366     0.00000000
+    5 H                    1.0000    -0.41157903    -1.73390855    -0.76368693
+    6 H                    1.0000    -0.41157903    -1.73390855     0.76368693
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
 
- Effective nuclear repulsion energy (a.u.)      36.5394609541
+
+ Effective nuclear repulsion energy (a.u.)      36.5394530650
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0414587209     0.1629476159     0.0000000000
- 
+    -0.0414993821     0.1630400080     0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             Cs        
  Group number              2
  Group order               2
  No. of unique centers     5
- 
+
       Symmetry unique atoms
- 
+
      1    2    3    4    5
- 
- 
+
+
                 Final and change from initial internal coordinates
                 --------------------------------------------------
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
     1 Stretch                  1     2                       0.95575   -0.00000
@@ -198586,15 +152304,15 @@ ame: "aug-pc-2"
     3 Stretch                  3     4                       1.96834    0.00419
     4 Stretch                  4     5                       0.95738   -0.00002
     5 Stretch                  4     6                       0.95738   -0.00002
-    6 Bend                     1     3     4               172.77561    0.25095
-    7 Bend                     2     1     3               105.56007   -0.00275
-    8 Bend                     3     4     5               110.74697    0.39848
-    9 Bend                     3     4     6               110.74697    0.39848
-   10 Bend                     5     4     6               105.81857    0.00211
-   11 Torsion                  1     3     4     5          58.53894    0.24424
-   12 Torsion                  1     3     4     6         -58.53894   -0.24424
+    6 Bend                     1     3     4               172.77587    0.25122
+    7 Bend                     2     1     3               105.56007   -0.00276
+    8 Bend                     3     4     5               110.74748    0.39899
+    9 Bend                     3     4     6               110.74748    0.39899
+   10 Bend                     5     4     6               105.81861    0.00215
+   11 Torsion                  1     3     4     5          58.53928    0.24458
+   12 Torsion                  1     3     4     6         -58.53928   -0.24458
    13 Torsion                  2     1     3     4         180.00000    0.00000
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -198624,29 +152342,18 @@ ame: "aug-pc-2"
 
 
 
- Task  times  cpu:      125.1s     wall:      138.5s
- 
- 
+ Task  times  cpu:      131.3s     wall:      141.0s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1.29e+04 1.29e+04 6.49e+05 5.50e+04 2.45e+04    0        0     1.60e+04 
-number of processes/call 8.71e+12 7.03e+12 -1.41e+14 0.00e+00 0.00e+00
-bytes total:             2.29e+09 3.19e+08 1.04e+09 0.00e+00 0.00e+00 1.28e+05
-bytes remote:            2.05e+09 2.12e+08 9.76e+08 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 609408 bytes
- 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -198655,18 +152362,18 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        25	        66
+	maximum number of blocks	        26	        66
 	current total bytes		         0	         0
-	maximum total bytes		   1141688	  58760808
-	maximum total K-bytes		      1142	     58761
-	maximum total M-bytes		         2	        59
- 
- 
+	maximum total bytes		  75772440	  58371000
+	maximum total K-bytes		     75773	     58371
+	maximum total M-bytes		        76	        59
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
+
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -198692,27 +152399,27 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
- 
+
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:      188.6s     wall:      211.5s
+ Total times  cpu:      198.6s     wall:      215.1s
diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.nw b/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
index 049887f2a7..3a1b422a5c 100644
--- a/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
+++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
@@ -71,7 +71,7 @@ convergence energy 1e-10
 end
 
 property
- localization ibo
+ localization ibo 2
 end
 
 task scf property
diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.out b/QA/tests/localize-ibo-aa/localize-ibo-aa.out
index ee86c74cb0..adfec65d11 100644
--- a/QA/tests/localize-ibo-aa/localize-ibo-aa.out
+++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.out
@@ -1,4 +1,4 @@
-running on 4 processors
+running on 6 processors
  argument  1 = acrylic-acid.nw
  
 
@@ -77,12 +77,14 @@ convergence energy 1e-10
 end
 
 property
- localization ibo
+ localization ibo 2
 end
 
+#task scf energy
 task scf property
 
 
+
 ================================================================================
 
 
@@ -90,7 +92,7 @@ task scf property
                                          
  
  
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
  
  
@@ -98,7 +100,7 @@ task scf property
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
  
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
  
@@ -123,21 +125,21 @@ task scf property
            Job information
            ---------------
 
-    hostname        = ja31
-    program         = /home/workspace/jochena/nwchem/github-fork-ibo-devel/bin/LINUX64/nwchem
-    date            = Thu May  5 15:37:05 2022
+    hostname        = ja04
+    program         = /home/workspace/jochena/nwchem/github-fork-ibovir-devel/bin/LINUX64/nwchem
+    date            = Tue Feb 14 12:19:49 2023
 
-    compiled        = Thu_May_05_15:36:59_2022
-    source          = /home/workspace/jochena/nwchem/github-fork-ibo-devel
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3953-g107e8544ce
-    ga revision     = 5.8.1
-    use scalapack   = T
+    compiled        = Tue_Feb_14_12:19:44_2023
+    source          = /home/workspace/jochena/nwchem/github-fork-ibovir-devel
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4622-g8f291f7cfd
+    ga revision     = 5.8.0
+    use scalapack   = F
     input           = acrylic-acid.nw
     prefix          = testjob.
     data base       = ./testjob.db
     status          = startup
-    nproc           =        3
+    nproc           =        5
     time left       =     -1s
 
 
@@ -145,10 +147,10 @@ task scf property
            Memory information
            ------------------
 
-    heap     =    6553596 doubles =     50.0 Mbytes
-    stack    =    6553601 doubles =     50.0 Mbytes
+    heap     =    6553598 doubles =     50.0 Mbytes
+    stack    =    6553595 doubles =     50.0 Mbytes
     global   =   13107200 doubles =    100.0 Mbytes (distinct from heap & stack)
-    total    =   26214397 doubles =    200.0 Mbytes
+    total    =   26214393 doubles =    200.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -265,7 +267,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/github-fork-ibo-devel/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/>
   
 
 
@@ -278,7 +280,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/github-fork-ibo-devel/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/>
   
                       Basis "iao basis" -> "" (spherical)
                       -----
@@ -502,22 +504,22 @@ task scf property
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -265.3310324443  1.42D+00  2.92D-01      0.2
-                 2     -265.4360577045  4.13D-01  8.78D-02      0.4
-                 3     -265.4514376314  3.64D-02  9.22D-03      0.8
-                 4     -265.4516512505  1.03D-03  2.34D-04      1.3
-                 5     -265.4516513710  7.80D-06  1.92D-06      1.9
+                 1     -265.3310324443  1.42D+00  2.92D-01      0.1
+                 2     -265.4360577045  4.13D-01  8.78D-02      0.2
+                 3     -265.4514376314  3.64D-02  9.22D-03      0.4
+                 4     -265.4516512505  1.03D-03  2.34D-04      0.6
+                 5     -265.4516513711  7.80D-06  1.92D-06      0.9
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -265.451651371048
-      One-electron energy =   -682.442839763839
+         Total SCF energy =   -265.451651371050
+      One-electron energy =   -682.442839763841
       Two-electron energy =    255.473969802116
  Nuclear repulsion energy =    161.517218590675
 
-        Time for solution =      1.8s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
@@ -558,7 +560,7 @@ task scf property
                        -------------------------------------
  
  Vector    6  Occ=2.000000D+00  E=-1.441125D+00
-              MO Center= -1.1D+00,  2.6D-02, -3.4D-17, r^2= 1.2D+00
+              MO Center= -1.1D+00,  2.6D-02, -2.1D-17, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     58      0.413566  5 O  s                 30      0.293845  3 C  s          
@@ -566,7 +568,7 @@ task scf property
     57      0.208468  5 O  s                 45      0.150994  4 O  s          
  
  Vector    7  Occ=2.000000D+00  E=-1.338769D+00
-              MO Center= -9.1D-01, -4.1D-01, -2.6D-17, r^2= 1.4D+00
+              MO Center= -9.1D-01, -4.1D-01,  6.6D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     44      0.424994  4 O  s                 58     -0.352816  5 O  s          
@@ -575,7 +577,7 @@ task scf property
     57     -0.176450  5 O  s          
  
  Vector    8  Occ=2.000000D+00  E=-1.070923D+00
-              MO Center=  1.1D+00,  2.8D-01, -4.7D-17, r^2= 1.5D+00
+              MO Center=  1.1D+00,  2.8D-01,  3.4D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.400200  2 C  s                  2      0.337172  1 C  s          
@@ -583,7 +585,7 @@ task scf property
     17      0.160365  2 C  s          
  
  Vector    9  Occ=2.000000D+00  E=-8.974613D-01
-              MO Center=  2.3D-01,  2.6D-01, -9.8D-17, r^2= 3.3D+00
+              MO Center=  2.3D-01,  2.6D-01, -1.0D-16, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30     -0.305983  3 C  s                  2      0.303431  1 C  s          
@@ -592,7 +594,7 @@ task scf property
      1     -0.152955  1 C  s          
  
  Vector   10  Occ=2.000000D+00  E=-7.642057D-01
-              MO Center=  1.6D-01,  3.0D-01,  1.4D-16, r^2= 4.1D+00
+              MO Center=  1.6D-01,  3.0D-01,  5.3D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      0.316925  5 O  px                16     -0.241192  2 C  s          
@@ -602,7 +604,7 @@ task scf property
      4      0.156757  1 C  px                71      0.155748  6 H  s          
  
  Vector   11  Occ=2.000000D+00  E=-7.114488D-01
-              MO Center=  2.7D-01,  9.8D-03, -1.4D-16, r^2= 3.1D+00
+              MO Center=  2.7D-01,  9.8D-03, -3.3D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.248395  2 C  py                81      0.212079  8 H  s          
@@ -612,7 +614,7 @@ task scf property
     44      0.168207  4 O  s                 46     -0.165171  4 O  px         
  
  Vector   12  Occ=2.000000D+00  E=-6.942998D-01
-              MO Center= -5.7D-01, -1.8D-01,  7.4D-17, r^2= 3.0D+00
+              MO Center= -5.7D-01, -1.8D-01, -2.1D-16, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.332130  5 O  py                47     -0.285481  4 O  py         
@@ -622,7 +624,7 @@ task scf property
     33      0.150516  3 C  py         
  
  Vector   13  Occ=2.000000D+00  E=-6.290129D-01
-              MO Center= -9.9D-01,  1.2D-01,  2.6D-16, r^2= 1.6D+00
+              MO Center= -9.9D-01,  1.2D-01, -3.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62      0.438625  5 O  pz                65      0.308876  5 O  pz         
@@ -630,7 +632,7 @@ task scf property
     51      0.167682  4 O  pz                37      0.158757  3 C  pz         
  
  Vector   14  Occ=2.000000D+00  E=-6.234118D-01
-              MO Center=  8.0D-01,  1.3D-02, -1.6D-16, r^2= 3.8D+00
+              MO Center=  8.0D-01,  1.3D-02,  4.5D-16, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.334286  1 C  px                76      0.262842  7 H  s          
@@ -639,7 +641,7 @@ task scf property
     18     -0.161739  2 C  px         
  
  Vector   15  Occ=2.000000D+00  E=-5.982438D-01
-              MO Center= -2.3D-02,  2.4D-01, -5.0D-17, r^2= 3.5D+00
+              MO Center= -2.3D-02,  2.4D-01, -3.8D-17, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.305744  5 O  py                18      0.273635  2 C  px         
@@ -649,7 +651,7 @@ task scf property
     33     -0.180575  3 C  py                71     -0.170295  6 H  s          
  
  Vector   16  Occ=2.000000D+00  E=-5.496397D-01
-              MO Center=  1.1D+00,  6.0D-02,  2.5D-17, r^2= 3.3D+00
+              MO Center=  1.1D+00,  6.0D-02,  3.0D-16, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.298431  1 C  py                71     -0.271981  6 H  s          
@@ -658,7 +660,7 @@ task scf property
     33      0.163556  3 C  py                61     -0.150120  5 O  py         
  
  Vector   17  Occ=2.000000D+00  E=-4.889073D-01
-              MO Center= -9.0D-01, -2.5D-01, -6.7D-17, r^2= 2.0D+00
+              MO Center= -9.0D-01, -2.5D-01, -5.3D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62     -0.430815  5 O  pz                48      0.407766  4 O  pz         
@@ -666,7 +668,7 @@ task scf property
     34      0.166236  3 C  pz         
  
  Vector   18  Occ=2.000000D+00  E=-4.582158D-01
-              MO Center= -5.2D-01, -7.3D-01, -9.6D-17, r^2= 1.9D+00
+              MO Center= -5.2D-01, -7.3D-01, -1.6D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     46      0.549426  4 O  px                49      0.417524  4 O  px         
@@ -674,7 +676,7 @@ task scf property
     64     -0.174821  5 O  py                18      0.151160  2 C  px         
  
  Vector   19  Occ=2.000000D+00  E=-4.009704D-01
-              MO Center=  1.1D+00,  1.5D-01, -2.0D-16, r^2= 2.0D+00
+              MO Center=  1.1D+00,  1.5D-01, -4.1D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.384445  2 C  pz                 6      0.352495  1 C  pz         
@@ -682,7 +684,7 @@ task scf property
     48     -0.214439  4 O  pz                51     -0.173233  4 O  pz         
  
  Vector   20  Occ=0.000000D+00  E= 9.067747D-02
-              MO Center=  8.9D-01,  1.5D-02,  2.7D-17, r^2= 3.0D+00
+              MO Center=  8.9D-01,  1.5D-02,  9.9D-17, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.621145  1 C  pz                23     -0.459696  2 C  pz         
@@ -692,7 +694,7 @@ task scf property
     65      0.155474  5 O  pz         
  
  Vector   21  Occ=0.000000D+00  E= 1.933962D-01
-              MO Center= -2.6D+00,  1.3D-01, -3.0D-16, r^2= 2.6D+00
+              MO Center= -2.6D+00,  1.3D-01,  2.0D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     87      1.532433  9 H  s                 17     -0.762684  2 C  s          
@@ -702,7 +704,7 @@ task scf property
     60      0.181785  5 O  px                 3      0.180050  1 C  s          
  
  Vector   22  Occ=0.000000D+00  E= 1.990748D-01
-              MO Center=  2.4D+00,  1.2D+00, -1.1D-16, r^2= 4.4D+00
+              MO Center=  2.4D+00,  1.2D+00,  5.2D-17, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.857859  1 C  s                 77     -1.791874  7 H  s          
@@ -712,7 +714,7 @@ task scf property
      8      0.218519  1 C  py                35      0.169789  3 C  px         
  
  Vector   23  Occ=0.000000D+00  E= 2.314259D-01
-              MO Center=  1.7D+00, -2.0D-01, -9.3D-17, r^2= 6.0D+00
+              MO Center=  1.7D+00, -2.0D-01,  9.0D-16, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.936960  1 C  s                 72     -1.805329  6 H  s          
@@ -721,7 +723,7 @@ task scf property
      8     -0.489914  1 C  py                 5     -0.154259  1 C  py         
  
  Vector   24  Occ=0.000000D+00  E= 2.626515D-01
-              MO Center=  1.3D-01, -2.5D-02, -4.7D-16, r^2= 2.9D+00
+              MO Center=  1.3D-01, -2.5D-02,  7.6D-16, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     37     -0.804941  3 C  pz                23      0.756689  2 C  pz         
@@ -731,7 +733,7 @@ task scf property
     62      0.158924  5 O  pz         
  
  Vector   25  Occ=0.000000D+00  E= 2.688800D-01
-              MO Center=  1.9D+00,  3.8D-01,  5.4D-16, r^2= 6.9D+00
+              MO Center=  1.9D+00,  3.8D-01, -1.8D-15, r^2= 6.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     77     -1.706163  7 H  s                 72      1.689090  6 H  s          
@@ -741,7 +743,7 @@ task scf property
     87     -0.319009  9 H  s                  3     -0.288918  1 C  s          
  
  Vector   26  Occ=0.000000D+00  E= 3.855495D-01
-              MO Center= -4.6D-01, -2.3D-01,  1.1D-16, r^2= 3.7D+00
+              MO Center= -4.6D-01, -2.3D-01, -1.7D-16, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      4.026240  3 C  s                 45     -1.439431  4 O  s          
@@ -751,7 +753,7 @@ task scf property
     50     -0.560923  4 O  py                82     -0.528079  8 H  s          
  
  Vector   27  Occ=0.000000D+00  E= 4.475195D-01
-              MO Center=  5.8D-01,  2.5D-01, -9.4D-17, r^2= 3.9D+00
+              MO Center=  5.8D-01,  2.5D-01,  3.4D-16, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      3.533345  2 C  px                 3     -2.731556  1 C  s          
@@ -761,7 +763,7 @@ task scf property
      7      0.878572  1 C  px                30      0.524028  3 C  s          
  
  Vector   28  Occ=0.000000D+00  E= 4.523376D-01
-              MO Center=  1.5D+00, -1.4D-01,  9.3D-17, r^2= 4.3D+00
+              MO Center=  1.5D+00, -1.4D-01, -3.7D-16, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      6.048068  2 C  s                  3     -4.672145  1 C  s          
@@ -771,7 +773,7 @@ task scf property
     59     -0.983223  5 O  s                 36      0.975052  3 C  py         
  
  Vector   29  Occ=0.000000D+00  E= 4.789847D-01
-              MO Center=  2.6D-01,  3.3D-01, -1.0D-16, r^2= 3.8D+00
+              MO Center=  2.6D-01,  3.3D-01,  2.1D-18, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.858248  2 C  s                  3     -2.090889  1 C  s          
@@ -781,7 +783,7 @@ task scf property
     35      0.814942  3 C  px                63      0.614144  5 O  px         
  
  Vector   30  Occ=0.000000D+00  E= 5.702926D-01
-              MO Center=  1.4D+00,  5.8D-01,  2.3D-15, r^2= 2.8D+00
+              MO Center=  1.4D+00,  5.8D-01, -1.9D-15, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.332617  2 C  s                 31     -1.303425  3 C  s          
@@ -831,7 +833,7 @@ task scf property
      2   1 1 0      0.077897      0.000000      0.000002
      2   1 0 1      0.000000      0.000000      0.000000
      2   0 2 0    -24.880694      0.000000     90.697964
-     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2    -22.450650      0.000000      0.000000
  
 
@@ -842,19 +844,20 @@ task scf property
           *** ORBITAL LOCALIZATION ***
           ****************************
 
-           IAO-IBO localization
-           --------------------
+                IAO-IBO localization
+                --------------------
+               (occ and virt orbitals)
 
- IBO loc: largest element in C(iao, trans) S C(iao) -1:      0.000000000000
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
  Significant deviations from zero may indicate
  elevated numerical noise in the IAO generation
 
 
- IBO loc: largest element of C(MO, trans) C(MO) -1:      0.000000000000
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for CMOs in the IAO basis
 
            iter   Max. delocal   Mean delocal    Converge
-           ----   ------------   ------------   ---------
+           ----   ------------   ------------    --------
               1   6.4744549430   3.2718681346    0.00D+00
               2   2.9502374379   1.7407413313    7.84D-01
               3   2.1535052593   1.5156908043    6.80D-01
@@ -863,10 +866,10 @@ task scf property
               6   2.1555070209   1.5083589529    8.63D-05
               7   2.1555070209   1.5083589538    6.36D-06
               8   2.1555070209   1.5083589538    9.22D-08
-              9   2.1555070209   1.5083589538    0.00D+00
+              9   2.1555070209   1.5083589538    3.73D-09
 
- IBO loc: largest element of C(MO, trans) C(MO) -1:      0.000000000000
- should be zero, for LMOs in the IAO basis
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
 
  IAO-IBO localized orbitals
 
@@ -890,9 +893,59 @@ task scf property
    18      -0.507592 2.000      4( 0.93)     3( 0.04)     5( 0.01)     2( 0.01)
    19      -0.424380 2.000      2( 0.53)     1( 0.43)     3( 0.04)
  
+
+ IBO localization (occ): IBOs will be stored
+ in file locorb.movecs, number 
+          1  to         19
+
+
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
+ Significant deviations from zero may indicate
+ elevated numerical noise in the IAO generation
+
+ non-zero singular values:         10
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for CMOs in the IAO basis
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   5.7963239473   4.2732750386    0.00D+00
+              2   2.4941110119   2.1820228090    7.23D-01
+              3   2.1364906389   1.9920797446    4.32D-01
+              4   2.1348072188   1.9904017968    1.39D-01
+              5   2.1348013497   1.9903805756    9.02D-03
+              6   2.1348017491   1.9903804736    7.84D-04
+              7   2.1348017624   1.9903804751    5.13D-05
+              8   2.1348017624   1.9903804751    3.41D-06
+              9   2.1348017624   1.9903804751    2.26D-07
+             10   2.1348017624   1.9903804751    1.34D-08
+             11   2.1348017624   1.9903804751    5.27D-09
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
+
+ IAO-IBO localized orbitals
+
+    1       0.209314 0.000      1( 0.55)     2( 0.44)
+    2       0.251712 0.000      3( 0.64)     4( 0.25)     5( 0.07)     2( 0.03)
+    3       0.441767 0.000      9( 0.69)     5( 0.30)
+    4       0.571110 0.000      7( 0.57)     1( 0.42)
+    5       0.576430 0.000      6( 0.58)     1( 0.41)
+    6       0.588168 0.000      8( 0.57)     2( 0.42)
+    7       0.612417 0.000      3( 0.61)     5( 0.34)     4( 0.04)
+    8       0.678788 0.000      2( 0.50)     3( 0.47)     4( 0.02)
+    9       0.845663 0.000      3( 0.59)     4( 0.40)
+   10       0.862369 0.000      1( 0.50)     2( 0.50)
+ 
+
+ IBO localization (vir): IBOs will be stored
+ in file locorb.movecs, number 
+         20  to         29
+
  Exiting Localization driver routine
 
- Task  times  cpu:        2.0s     wall:        2.1s
+ Task  times  cpu:        1.0s     wall:        1.2s
  
  
                                 NWChem Input Module
@@ -914,7 +967,7 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        22	        14
 	current total bytes		         0	         0
-	maximum total bytes		    139392	  22511336
+	maximum total bytes		    139376	  22511288
 	maximum total K-bytes		       140	     22512
 	maximum total M-bytes		         1	        23
  
@@ -954,10 +1007,10 @@ MA usage statistics:
                                       -------
   E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
        A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
-        H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
     K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
      M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
-    S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
       V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
         J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
         A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
@@ -972,4 +1025,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        2.0s     wall:        2.1s
+ Total times  cpu:        1.0s     wall:        1.2s
diff --git a/QA/tests/o2_ccca/o2_ccca.nw b/QA/tests/o2_ccca/o2_ccca.nw
index d22dc0b576..30189754ac 100644
--- a/QA/tests/o2_ccca/o2_ccca.nw
+++ b/QA/tests/o2_ccca/o2_ccca.nw
@@ -2,7 +2,7 @@ start o2_ccca
 
 title "O2, ccCA test"
 
-memory stack 1000 heap 100 global 4000 mb
+memory total 5000 mb global 4000 mb
 
 geometry units au
 O       0.0000000000   0.0000000000  -2.0000
diff --git a/QA/tests/pspw_stress/pspw_stress.nw b/QA/tests/pspw_stress/pspw_stress.nw
index 4c893b95fe..b70aac692f 100644
--- a/QA/tests/pspw_stress/pspw_stress.nw
+++ b/QA/tests/pspw_stress/pspw_stress.nw
@@ -42,7 +42,7 @@ set nwpw:minimizer 2
 task pspw energy
 
 nwpw
-  tolerances 1.0d-9 1.0d-9
+  tolerances 1d-12 1d-12
 end
 driver
    clear
diff --git a/QA/tests/pspw_stress/pspw_stress.out b/QA/tests/pspw_stress/pspw_stress.out
index 5b5c1a7edc..85171f569c 100644
--- a/QA/tests/pspw_stress/pspw_stress.out
+++ b/QA/tests/pspw_stress/pspw_stress.out
@@ -1,5 +1,5 @@
- argument  1 = ../pspw_stress.nw
-
+ argument  1 = /home/edo/nwchem/nwchem.oct/QA/tests/pspw_stress/pspw_stress.nw
+ 
 
 
 ============================== echo of input deck ==============================
@@ -37,6 +37,7 @@ nwpw
    mulliken
    lcao #old default
 end
+set nwpw:cutoff_boot_psi .false.
 set nwpw:lcao_iterations 20
 set nwpw:minimizer 2
 #set nwpw:lmbfgs_size 1
@@ -46,7 +47,7 @@ set nwpw:minimizer 2
 task pspw energy
 
 nwpw
-  tolerances 1.0d-9 1.0d-9
+  tolerances 1d-12 1d-12
 end
 driver
    clear
@@ -59,26 +60,26 @@ task pspw optimize
 
                                          
                                          
-
-
-             Northwest Computational Chemistry Package (NWChem) 6.1.1
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
-
-
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
-                              Copyright (c) 1994-2012
+ 
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -94,20 +95,21 @@ task pspw optimize
            Job information
            ---------------
 
-    hostname        = WE24397
-    program         = nwchem
-    date            = Fri May 17 10:59:07 2013
+    hostname        = durian
+    program         = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
+    date            = Mon Jan 16 17:51:01 2023
 
-    compiled        = Thu_May_16_16:03:06_2013
-    source          = /Users/bylaska/nwchem-releases/nwchem
-    nwchem branch   = Development
-    nwchem revision = 24142
-    ga revision     = 10354
-    input           = ../pspw_stress.nw
+    compiled        = Tue_Dec_13_14:54:27_2022
+    source          = /home/edo/nwchem/nwchem.oct
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-2075-g1766b18b9d
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /home/edo/nwchem/nwchem.oct/QA/tests/pspw_stress/pspw_stress.nw
     prefix          = SiC.stress.
     data base       = ./SiC.stress.db
     status          = startup
-    nproc           =        1
+    nproc           =        2
     time left       =     -1s
 
 
@@ -115,38 +117,38 @@ task pspw optimize
            Memory information
            ------------------
 
-    heap     =   13107201 doubles =    100.0 Mbytes
-    stack    =   13107201 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428802 doubles =    400.0 Mbytes
+    heap     =  283637710 doubles =   2164.0 Mbytes
+    stack    =  283637705 doubles =   2164.0 Mbytes
+    global   =  162078691 doubles =   1236.6 Mbytes (distinct from heap & stack)
+    total    =  729354106 doubles =   5564.5 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
+ 
   0 permanent = .
   0 scratch   = .
-
-
-
-
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                           testing unit cell optimization
                           ------------------------------
-
+ 
   !!!!!!!!!  geom_3d NEEDS TESTING !!!!!!!!!! 
-
-
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 Si                  14.0000     4.13850000     4.13850000     4.13850000
@@ -157,32 +159,32 @@ task pspw optimize
     6 C                    6.0000     2.06925000     2.06925000     6.20775000
     7 C                    6.0000     2.06925000     6.20775000     2.06925000
     8 C                    6.0000     6.20775000     2.06925000     2.06925000
-
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
       a1=<   8.277   0.000   0.000 >
       a2=<   0.000   8.277   0.000 >
       a3=<   0.000   0.000   8.277 >
       a=       8.277 b=      8.277 c=       8.277
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   567.0
-
+ 
       reciprocal lattice vectors in a.u.
-
+ 
       b1=<   0.759   0.000  -0.000 >
       b2=<  -0.000   0.759  -0.000 >
       b3=<   0.000   0.000   0.759 >
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -225,7 +227,7 @@ task pspw optimize
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -236,44 +238,38 @@ task pspw optimize
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:07 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:01 2023  <<<
           ================ input data ========================
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
+  NWCHEM_NWPW_LIBRARY set to: </home/edo/nwchem/nwchem.oct/src/nwpw/libraryps/>
  Generating 1d pseudopotential for Si  
-
+ 
  Generated formatted_filename: ./Si.vpp
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
+  NWCHEM_NWPW_LIBRARY set to: </home/edo/nwchem/nwchem.oct/src/nwpw/libraryps/>
  Generating 1d pseudopotential for C   
-
+ 
  Generated formatted_filename: ./C.vpp
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
-
+  NWCHEM_NWPW_LIBRARY set to: </home/edo/nwchem/nwchem.oct/src/nwpw/libraryps/>
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
-
+  NWCHEM_NWPW_LIBRARY set to: </home/edo/nwchem/nwchem.oct/src/nwpw/libraryps/>
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  lcao guess, initial psi:SiC.stress.movecs                                 
- -   spin, nalpha, nbeta:                    1                   16                    0
+ -   spin, nalpha, nbeta:                        1                       16 
+                        0
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -289,7 +285,7 @@ task pspw optimize
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -297,15 +293,15 @@ task pspw optimize
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
@@ -319,14 +315,14 @@ task pspw optimize
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       567.0
 
-      density cutoff= 18.440  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.440  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.63  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.440  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.440  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.63  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.13464101)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-06 (energy)   0.100E-06 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -337,119 +333,115 @@ task pspw optimize
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:12 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:04 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-     -  15 steepest descent iterations performed
-      10   -0.3835150352E+02   -0.85545E-03    0.12925E-01
-      20   -0.3835360239E+02   -0.80707E-05    0.33838E-04
-      30   -0.3835361562E+02   -0.15722E-07    0.14723E-06
-      40   -0.3835361563E+02   -0.55054E-08    0.24830E-10
+      10   -0.3835035484E+02   -0.13091E-02    0.22136E-01
+     -  10 steepest descent iterations performed
+      20   -0.3835349666E+02   -0.38929E-04    0.91694E-04
+      30   -0.3835359628E+02   -0.34501E-05    0.30835E-05
+      40   -0.3835361023E+02   -0.15923E-06    0.26379E-06
+      50   -0.3835361522E+02   -0.20400E-06    0.11749E-06
+     -  10 steepest descent iterations performed
+      60   -0.3835361540E+02   -0.79693E-07    0.25123E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:13 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:05 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835361563E+02 (   -0.47942E+01/ion)
- total orbital energy:   0.4621733767E+01 (    0.28886E+00/electron)
- hartree   energy    :   0.5074238476E+01 (    0.31714E+00/electron)
- exc-corr  energy    :  -0.1221472379E+02 (   -0.76342E+00/electron)
+ total     energy    :  -0.3835361540E+02 (   -0.47942E+01/ion)
+ total orbital energy:   0.4621506705E+01 (    0.28884E+00/electron)
+ hartree   energy    :   0.5073988234E+01 (    0.31712E+00/electron)
+ exc-corr  energy    :  -0.1221465153E+02 (   -0.76342E+00/electron)
  ion-ion   energy    :  -0.4165217770E+02 (   -0.52065E+01/ion)
 
- kinetic (planewave) :   0.2392885539E+02 (    0.14956E+01/electron)
- V_local (planewave) :  -0.1609684823E+02 (   -0.10061E+01/electron)
- V_nl    (planewave) :   0.2607040213E+01 (    0.16294E+00/electron)
- V_Coul  (planewave) :   0.1014847695E+02 (    0.63428E+00/electron)
- V_xc.   (planewave) :  -0.1596579057E+02 (   -0.99786E+00/electron)
- Virial Coefficient  :  -0.8068552093E+00
+ kinetic (planewave) :   0.2392874098E+02 (    0.14955E+01/electron)
+ V_local (planewave) :  -0.1609634578E+02 (   -0.10060E+01/electron)
+ V_nl    (planewave) :   0.2606830394E+01 (    0.16293E+00/electron)
+ V_Coul  (planewave) :   0.1014797647E+02 (    0.63425E+00/electron)
+ V_xc.   (planewave) :  -0.1596569536E+02 (   -0.99786E+00/electron)
+ Virial Coefficient  :  -0.8068637749E+00
 
  orbital energies:
-     0.3523749E+00 (   9.589eV)
-     0.3523748E+00 (   9.589eV)
-     0.3523748E+00 (   9.589eV)
-     0.2299281E+00 (   6.257eV)
-     0.2299281E+00 (   6.257eV)
-     0.2299281E+00 (   6.257eV)
-     0.2299277E+00 (   6.257eV)
-     0.2299276E+00 (   6.257eV)
-     0.2299276E+00 (   6.257eV)
-     0.5604761E-01 (   1.525eV)
-     0.5604605E-01 (   1.525eV)
-     0.5604548E-01 (   1.525eV)
-    -0.2570485E-01 (  -0.699eV)
-    -0.2570488E-01 (  -0.699eV)
-    -0.2570490E-01 (  -0.699eV)
-    -0.2168493E+00 (  -5.901eV)
+     0.3523652E+00 (   9.588eV)
+     0.3523650E+00 (   9.588eV)
+     0.3523641E+00 (   9.588eV)
+     0.2299218E+00 (   6.257eV)
+     0.2299217E+00 (   6.257eV)
+     0.2299214E+00 (   6.257eV)
+     0.2299213E+00 (   6.257eV)
+     0.2299205E+00 (   6.257eV)
+     0.2299205E+00 (   6.257eV)
+     0.5604252E-01 (   1.525eV)
+     0.5604250E-01 (   1.525eV)
+     0.5604173E-01 (   1.525eV)
+    -0.2571325E-01 (  -0.700eV)
+    -0.2571363E-01 (  -0.700eV)
+    -0.2571374E-01 (  -0.700eV)
+    -0.2168543E+00 (  -5.901eV)
 
- Total PSPW energy   :  -0.3835361563E+02
+ Total PSPW energy     :  -0.3835361540E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,   -0.0000,   -0.0000 )
-spin down   (    0.0000,   -0.0000,   -0.0000 )
-     total  (    0.0000,   -0.0000,   -0.0000 )
+spin up     (   -0.0000,    0.0000,   -0.0000 )
+spin down   (   -0.0000,    0.0000,   -0.0000 )
+     total  (   -0.0000,    0.0000,   -0.0000 )
 ionic       (    1.0346,    1.0346,    1.0346 )
-crystal     (   -0.0000,   -0.0000,   -0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (   -0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0000 au,       0.0000 Debye
 
 
 == Molecular Dipole wrt Center of Mass ==
 
 mu   =  (   33.1080,   33.1080,   33.1080 ) au
 |mu| =    57.3447 au,     145.7474 Debye
-
+ 
 == Si.psp1   expansion coefficients ==
 
 ATOM       S            P            D            F
 Si :   0.21344E+00  0.34796E+00
-
-
-
+ 
+ 
+ 
 == C.psp1   expansion coefficients ==
 
 ATOM       S            P            D            F
 C  :   0.68653E+00  0.19338E+01
-
-
-
+ 
+ 
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
+ 
+                        8
+ 
 Si            2.189999      2.189999      2.189999
 Si            0.000000      0.000000      2.189999
 Si            0.000000      2.189999      0.000000
@@ -464,8 +456,8 @@ C            -1.095000      1.095000      1.095000
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -477,359 +469,99 @@ C            -1.095000      1.095000      1.095000
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   1***  SPIN=BOTH    SUM= 0.70492E+00 E= 0.35237E+00 (   9.589eV)
+*** ORBITAL=   1***  SPIN=BOTH    SUM= 0.70487E+00 E= 0.35237E+00 (   9.588eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01399   -0.08327    0.06501   -0.05321
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.01399   -0.08322    0.06501   -0.05325
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.01400   -0.08322    0.06510   -0.05321
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.01401   -0.08327    0.06510   -0.05325
-                            s
- 5   C      0    0.00000   -0.00001
-                            px         pz         py
- 5   C      1    0.23600    0.34184   -0.26714    0.21859
-                            s
- 6   C      0    0.00000   -0.00002
-                            px         pz         py
- 6   C      1    0.23601    0.34185   -0.26715    0.21859
-                            s
- 7   C      0    0.00000    0.00003
-                            px         pz         py
- 7   C      1    0.23600    0.34184   -0.26715    0.21858
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.23601    0.34185   -0.26715    0.21858
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0140     2(Si  )   0.0140     3(Si  )   0.0140     4(Si  )   0.0140
-     5(C   )   0.2360     6(C   )   0.2360     7(C   )   0.2360     8(C   )   0.2360
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   2***  SPIN=BOTH    SUM= 0.70492E+00 E= 0.35237E+00 (   9.589eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.01399    0.00105   -0.07412   -0.09216
+ 1   Si     1    0.01399    0.01111   -0.08511   -0.08136
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01400    0.00098   -0.07411   -0.09223
+ 2   Si     1    0.01399    0.01108   -0.08511   -0.08136
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01399    0.00098   -0.07415   -0.09215
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.01400    0.00105   -0.07415   -0.09222
-                            s
- 5   C      0    0.00000    0.00003
-                            px         pz         py
- 5   C      1    0.23600   -0.00417    0.30442    0.37857
-                            s
- 6   C      0    0.00000   -0.00002
-                            px         pz         py
- 6   C      1    0.23600   -0.00417    0.30441    0.37857
-                            s
- 7   C      0    0.00000   -0.00000
-                            px         pz         py
- 7   C      1    0.23600   -0.00417    0.30441    0.37857
-                            s
- 8   C      0    0.00000   -0.00001
-                            px         pz         py
- 8   C      1    0.23601   -0.00418    0.30442    0.37858
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0140     2(Si  )   0.0140     3(Si  )   0.0140     4(Si  )   0.0140
-     5(C   )   0.2360     6(C   )   0.2360     7(C   )   0.2360     8(C   )   0.2360
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   3***  SPIN=BOTH    SUM= 0.70492E+00 E= 0.35237E+00 (   9.589eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.01399    0.08402    0.06534   -0.05159
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.01400    0.08408    0.06534   -0.05162
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.01400    0.08408    0.06532   -0.05159
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.01399    0.08402    0.06532   -0.05162
-                            s
- 5   C      0    0.00000   -0.00000
-                            px         pz         py
- 5   C      1    0.23600   -0.34515   -0.26827    0.21191
-                            s
- 6   C      0    0.00000    0.00000
-                            px         pz         py
- 6   C      1    0.23600   -0.34515   -0.26827    0.21191
-                            s
- 7   C      0    0.00000    0.00002
-                            px         pz         py
- 7   C      1    0.23601   -0.34515   -0.26827    0.21191
-                            s
- 8   C      0    0.00000   -0.00002
-                            px         pz         py
- 8   C      1    0.23600   -0.34515   -0.26827    0.21191
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0140     2(Si  )   0.0140     3(Si  )   0.0140     4(Si  )   0.0140
-     5(C   )   0.2360     6(C   )   0.2360     7(C   )   0.2360     8(C   )   0.2360
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22993E+00 (   6.257eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.20226   -0.09176    0.07291   -0.43420
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.00580    0.02193   -0.07291   -0.00124
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.18945   -0.02193   -0.02145    0.43417
+ 3   Si     1    0.01399    0.01108   -0.08511   -0.08136
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.00888    0.09176    0.02144    0.00127
+ 4   Si     1    0.01399    0.01111   -0.08511   -0.08136
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000    0.00001
                             px         pz         py
- 5   C      1    0.16317    0.23203    0.33032   -0.01482
+ 5   C      1    0.23601   -0.04558    0.34962    0.33421
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.20553    0.29424   -0.33032    0.09922
+ 6   C      1    0.23601   -0.04558    0.34962    0.33421
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.23601   -0.04558    0.34962    0.33421
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.23601   -0.04558    0.34962    0.33421
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0140     2(Si  )   0.0140     3(Si  )   0.0140     4(Si  )   0.0140
+     5(C   )   0.2360     6(C   )   0.2360     7(C   )   0.2360     8(C   )   0.2360
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   2***  SPIN=BOTH    SUM= 0.70486E+00 E= 0.35237E+00 (   9.588eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.01399    0.00128   -0.08163    0.08557
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.01399    0.00130   -0.08163    0.08557
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.01399    0.00130   -0.08163    0.08557
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.01399    0.00128   -0.08163    0.08557
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.23601   -0.00529    0.33531   -0.35150
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.23601   -0.00529    0.33532   -0.35150
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.12401   -0.29424   -0.19291    0.01482
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.10090   -0.23204    0.19292   -0.09922
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.2023     2(Si  )   0.0058     3(Si  )   0.1894     4(Si  )   0.0089
-     5(C   )   0.1632     6(C   )   0.2055     7(C   )   0.1240     8(C   )   0.1009
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22993E+00 (   6.257eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17397   -0.10234   -0.40110   -0.05113
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.18698   -0.16160    0.40107    0.00216
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.03184    0.16160   -0.05583    0.05113
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.01360    0.10234    0.05586   -0.00215
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.22899    0.30572   -0.00361    0.36813
-                            s
- 6   C      0    0.00000   -0.00000
-                            px         pz         py
- 6   C      1    0.06320   -0.24653    0.00361   -0.04913
-                            s
- 7   C      0    0.00000   -0.00000
-                            px         pz         py
- 7   C      1    0.20092    0.24653   -0.06801   -0.36813
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.10050   -0.30572    0.06801    0.04913
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1740     2(Si  )   0.1870     3(Si  )   0.0318     4(Si  )   0.0136
-     5(C   )   0.2290     6(C   )   0.0632     7(C   )   0.2009     8(C   )   0.1005
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   6***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22993E+00 (   6.257eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.17141   -0.38688    0.09985    0.10847
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.01055    0.02388   -0.09984   -0.00342
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.04353   -0.02388   -0.17663   -0.10847
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.18089    0.38689    0.17662    0.00341
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.03565   -0.01709    0.18061    0.05230
-                            s
- 6   C      0    0.00000   -0.00001
-                            px         pz         py
- 6   C      1    0.19403   -0.10989   -0.18061    0.38644
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.11456    0.10988    0.31584   -0.05230
-                            s
- 8   C      0    0.00000    0.00001
-                            px         pz         py
- 8   C      1    0.24938    0.01709   -0.31583   -0.38644
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1714     2(Si  )   0.0106     3(Si  )   0.0435     4(Si  )   0.1809
-     5(C   )   0.0356     6(C   )   0.1940     7(C   )   0.1146     8(C   )   0.2494
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   7***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22993E+00 (   6.257eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.02928   -0.07438   -0.15409    0.00295
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.18042    0.38183    0.15407   -0.10432
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.16304   -0.38183    0.13129   -0.00295
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.03365    0.07438   -0.13127    0.10432
-                            s
- 5   C      0    0.00000    0.00000
-                            px         pz         py
- 5   C      1    0.05027    0.07504    0.21086   -0.01335
-                            s
- 6   C      0    0.00000    0.00000
-                            px         pz         py
- 6   C      1    0.17505    0.04748   -0.21087   -0.35823
-                            s
- 7   C      0    0.00000   -0.00000
-                            px         pz         py
- 7   C      1    0.11838   -0.04748    0.34051    0.01335
+ 7   C      1    0.23601   -0.00529    0.33531   -0.35150
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.24991   -0.07504   -0.34051    0.35823
+ 8   C      1    0.23601   -0.00529    0.33531   -0.35150
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0293     2(Si  )   0.1804     3(Si  )   0.1630     4(Si  )   0.0336
-     5(C   )   0.0503     6(C   )   0.1750     7(C   )   0.1184     8(C   )   0.2499
+     1(Si  )   0.0140     2(Si  )   0.0140     3(Si  )   0.0140     4(Si  )   0.0140
+     5(C   )   0.2360     6(C   )   0.2360     7(C   )   0.2360     8(C   )   0.2360
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -841,411 +573,671 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22993E+00 (   6.257eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.01260   -0.11179   -0.00185    0.00998
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.13201   -0.00657    0.00185    0.36327
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.05873    0.00657    0.24205   -0.00998
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.20305    0.11179   -0.24205   -0.36327
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.26212   -0.37070    0.27708    0.21891
-                            s
- 6   C      0    0.00000   -0.00000
-                            px         pz         py
- 6   C      1    0.08899   -0.08040   -0.27708   -0.07586
-                            s
- 7   C      0    0.00000   -0.00000
-                            px         pz         py
- 7   C      1    0.07686    0.08040   -0.14990   -0.21891
-                            s
- 8   C      0    0.00000   -0.00000
-                            px         pz         py
- 8   C      1    0.16565    0.37070    0.14991    0.07586
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0126     2(Si  )   0.1320     3(Si  )   0.0587     4(Si  )   0.2030
-     5(C   )   0.2621     6(C   )   0.0890     7(C   )   0.0769     8(C   )   0.1656
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22993E+00 (   6.257eV)
+*** ORBITAL=   3***  SPIN=BOTH    SUM= 0.70486E+00 E= 0.35236E+00 (   9.588eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.02008   -0.12880    0.05742    0.01377
+ 1   Si     1    0.01399    0.11773    0.00892    0.00672
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.09382   -0.17375   -0.05743   -0.24562
+ 2   Si     1    0.01399    0.11774    0.00892    0.00674
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.12298    0.17375    0.30430   -0.01377
+ 3   Si     1    0.01399    0.11774    0.00891    0.00672
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.16952    0.12880   -0.30430    0.24562
-                            s
- 5   C      0    0.00000    0.00000
-                            px         pz         py
- 5   C      1    0.15022   -0.07848   -0.18391    0.33202
-                            s
- 6   C      0    0.00000   -0.00000
-                            px         pz         py
- 6   C      1    0.16362    0.35870    0.18392    0.03364
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.25569   -0.35870    0.12959   -0.33202
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.02408    0.07848   -0.12958   -0.03364
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0201     2(Si  )   0.0938     3(Si  )   0.1230     4(Si  )   0.1695
-     5(C   )   0.1502     6(C   )   0.1636     7(C   )   0.2557     8(C   )   0.0241
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56048E-01 (   1.525eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.19943    0.44657
-                            px         pz         py
- 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
-                            s
- 2   Si     0    0.01980   -0.14072
-                            px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00000    0.00000
-                            s
- 3   Si     0    0.03791   -0.19471
-                            px         pz         py
- 3   Si     1    0.00000    0.00000    0.00000   -0.00000
-                            s
- 4   Si     0    0.01235   -0.11111
-                            px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.18263    0.27615    0.25177    0.20732
-                            s
- 6   C      0    0.00000    0.00001
-                            px         pz         py
- 6   C      1    0.18263   -0.27615    0.25177   -0.20732
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.18263   -0.27615   -0.25177    0.20732
-                            s
- 8   C      0    0.00000    0.00001
-                            px         pz         py
- 8   C      1    0.18263    0.27615   -0.25177   -0.20732
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1994     2(Si  )   0.0198     3(Si  )   0.0379     4(Si  )   0.0123
-     5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2695    0.7305    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56046E-01 (   1.525eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00175   -0.04188
-                            px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
-                            s
- 2   Si     0    0.10074    0.31740
-                            px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00000
-                            s
- 3   Si     0    0.15348   -0.39177
-                            px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
-                            s
- 4   Si     0    0.01351    0.11624
-                            px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00000
+ 4   Si     1    0.01399    0.11773    0.00891    0.00674
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18263    0.06122    0.22682   -0.35698
+ 5   C      1    0.23601   -0.48364   -0.03662   -0.02765
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00001
                             px         pz         py
- 6   C      1    0.18263   -0.06122    0.22682    0.35698
+ 6   C      1    0.23601   -0.48364   -0.03662   -0.02765
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18263   -0.06122   -0.22682   -0.35698
-                            s
- 8   C      0    0.00000   -0.00000
-                            px         pz         py
- 8   C      1    0.18263    0.06122   -0.22682    0.35698
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0018     2(Si  )   0.1007     3(Si  )   0.1535     4(Si  )   0.0135
-     5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2695    0.7305    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56045E-01 (   1.525eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00094    0.03069
-                            px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
-                            s
- 2   Si     0    0.08157    0.28561
-                            px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00000
-                            s
- 3   Si     0    0.01072    0.10355
-                            px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
-                            s
- 4   Si     0    0.17626   -0.41983
-                            px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00000
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.18263   -0.32035    0.26037    0.11050
-                            s
- 6   C      0    0.00000    0.00000
-                            px         pz         py
- 6   C      1    0.18263    0.32035    0.26037   -0.11050
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.18263    0.32035   -0.26037    0.11050
+ 7   C      1    0.23601   -0.48364   -0.03662   -0.02765
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18263   -0.32035   -0.26037   -0.11050
+ 8   C      1    0.23601   -0.48364   -0.03662   -0.02765
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0009     2(Si  )   0.0816     3(Si  )   0.0107     4(Si  )   0.1763
-     5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
+     1(Si  )   0.0140     2(Si  )   0.0140     3(Si  )   0.0140     4(Si  )   0.0140
+     5(C   )   0.2360     6(C   )   0.2360     7(C   )   0.2360     8(C   )   0.2360
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
 
       s         p         d         f
-    0.2695    0.7305    0.0000    0.0000
+    0.0000    1.0000    0.0000    0.0000
 
 
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25705E-01 (  -0.699eV)
+*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22992E+00 (   6.257eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17134   -0.28712    0.29593   -0.03645
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.17135    0.28713    0.29593    0.03645
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.17134    0.28713   -0.29593   -0.03645
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.17135   -0.28713   -0.29593    0.03645
-                            s
- 5   C      0    0.00035    0.01873
-                            px         pz         py
- 5   C      1    0.00000    0.00000   -0.00000    0.00000
-                            s
- 6   C      0    0.17617   -0.41973
-                            px         pz         py
- 6   C      1    0.00000   -0.00000    0.00000   -0.00001
-                            s
- 7   C      0    0.00094    0.03066
-                            px         pz         py
- 7   C      1    0.00000    0.00000   -0.00000   -0.00000
-                            s
- 8   C      0    0.13715    0.37034
-                            px         pz         py
- 8   C      1    0.00000   -0.00000    0.00000    0.00001
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1713
-     5(C   )   0.0004     6(C   )   0.1762     7(C   )   0.0009     8(C   )   0.1372
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3146    0.6854    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25705E-01 (  -0.699eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17134   -0.09847   -0.04635    0.39937
+ 1   Si     1    0.19480   -0.43280    0.03969   -0.07689
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17134    0.09847   -0.04635   -0.39937
+ 2   Si     1    0.00907    0.04987   -0.03969    0.07077
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17135    0.09847    0.04635    0.39938
+ 3   Si     1    0.00928   -0.04987   -0.02976    0.07688
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17135   -0.09847    0.04635   -0.39938
+ 4   Si     1    0.19321    0.43280    0.02976   -0.07076
                             s
- 5   C      0    0.02974   -0.17247
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000    0.00000
+ 5   C      1    0.18099   -0.00230    0.38092    0.18943
                             s
- 6   C      0    0.05535    0.23527
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.00000    0.00000   -0.00000    0.00000
+ 6   C      1    0.21993    0.00970   -0.38092    0.27339
                             s
- 7   C      0    0.13594   -0.36871
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.00000    0.00000   -0.00001    0.00000
+ 7   C      1    0.07697   -0.00970    0.20246   -0.18944
                             s
- 8   C      0    0.09357    0.30590
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.00000   -0.00000    0.00000    0.00000
+ 8   C      1    0.11574    0.00230   -0.20246   -0.27339
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1713
-     5(C   )   0.0297     6(C   )   0.0554     7(C   )   0.1359     8(C   )   0.0936
+     1(Si  )   0.1948     2(Si  )   0.0091     3(Si  )   0.0093     4(Si  )   0.1932
+     5(C   )   0.1810     6(C   )   0.2199     7(C   )   0.0770     8(C   )   0.1157
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
 
       s         p         d         f
-    0.3146    0.6854    0.0000    0.0000
+    0.0000    1.0000    0.0000    0.0000
 
 
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25705E-01 (  -0.699eV)
+*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22992E+00 (   6.257eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.00289   -0.05032   -0.00786    0.01735
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.20006   -0.44662    0.00786    0.02314
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.20006    0.44662   -0.01697   -0.01735
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.00336    0.05032    0.01697   -0.02314
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.14269   -0.00947   -0.23599    0.29480
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.15077   -0.03948    0.23599    0.30581
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.14751    0.03948   -0.24299   -0.29480
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.15266    0.00947    0.24299   -0.30581
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0029     2(Si  )   0.2001     3(Si  )   0.2001     4(Si  )   0.0034
+     5(C   )   0.1427     6(C   )   0.1508     7(C   )   0.1475     8(C   )   0.1527
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   6***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22992E+00 (   6.257eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.09410    0.03769   -0.22766   -0.20211
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.10851   -0.00446    0.22766    0.23803
+                            s
+ 3   Si     0    0.00000    0.00000
+                            px         pz         py
+ 3   Si     1    0.09327    0.00446    0.22890    0.20211
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.11048   -0.03769   -0.22890   -0.23803
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.12381   -0.02246    0.24053    0.25583
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.14591   -0.02096   -0.24053   -0.29600
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.15085    0.02096   -0.29148   -0.25583
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.17308    0.02246    0.29148    0.29600
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0941     2(Si  )   0.1085     3(Si  )   0.0933     4(Si  )   0.1105
+     5(C   )   0.1238     6(C   )   0.1459     7(C   )   0.1508     8(C   )   0.1731
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   7***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22992E+00 (   6.257eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17134   -0.28143   -0.28569   -0.10255
+ 1   Si     1    0.09306    0.10830    0.20882   -0.19422
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17135    0.28144   -0.28570    0.10255
+ 2   Si     1    0.10073   -0.00229   -0.20882    0.23900
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17134    0.28144    0.28569   -0.10255
+ 3   Si     1    0.09072    0.00229   -0.23021    0.19422
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17135   -0.28144    0.28570    0.10255
+ 4   Si     1    0.12184   -0.10830    0.23021   -0.23900
                             s
- 5   C      0    0.20587    0.45373
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.00000   -0.00000   -0.00001   -0.00001
+ 5   C      1    0.14672   -0.01414    0.19497   -0.32939
                             s
- 6   C      0    0.00443   -0.06659
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.08012   -0.03999   -0.19497    0.20126
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.21810    0.03998   -0.32864    0.32939
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.14871    0.01414    0.32864   -0.20126
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0931     2(Si  )   0.1007     3(Si  )   0.0907     4(Si  )   0.1218
+     5(C   )   0.1467     6(C   )   0.0801     7(C   )   0.2181     8(C   )   0.1487
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22992E+00 (   6.257eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.10965   -0.00138    0.23428    0.23401
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.09689    0.00711   -0.23428    0.20482
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.10634   -0.00711    0.22701   -0.23401
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.09349    0.00139   -0.22701   -0.20482
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.29611   -0.54396   -0.01251   -0.00785
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.00034    0.01357    0.01251    0.00093
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.00076   -0.01357    0.02278    0.00785
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.29641    0.54396   -0.02278   -0.00093
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1096     2(Si  )   0.0969     3(Si  )   0.1063     4(Si  )   0.0935
+     5(C   )   0.2961     6(C   )   0.0003     7(C   )   0.0008     8(C   )   0.2964
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13416E+01 E= 0.22992E+00 (   6.257eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.11504   -0.01358   -0.22632    0.25226
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.09428    0.03399    0.22632    0.20471
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.10988   -0.03399   -0.21233   -0.25226
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.08717    0.01358    0.21233   -0.20471
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.00014   -0.01107    0.00001   -0.00388
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.29337   -0.54124   -0.00001   -0.02079
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.29626    0.54124    0.05749    0.00388
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.00386    0.01107   -0.05749    0.02079
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1150     2(Si  )   0.0943     3(Si  )   0.1099     4(Si  )   0.0872
+     5(C   )   0.0001     6(C   )   0.2934     7(C   )   0.2963     8(C   )   0.0039
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56043E-01 (   1.525eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.09077    0.30128
+                            px         pz         py
+ 1   Si     1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 2   Si     0    0.03253    0.18035
+                            px         pz         py
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 3   Si     0    0.01390   -0.11789
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
+                            s
+ 4   Si     0    0.13231   -0.36374
+                            px         pz         py
+ 4   Si     1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.18263   -0.05142    0.39647    0.15096
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18263    0.05142    0.39647   -0.15096
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.18263    0.05142   -0.39647    0.15096
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18263   -0.05142   -0.39647   -0.15096
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0908     2(Si  )   0.0325     3(Si  )   0.0139     4(Si  )   0.1323
+     5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2695    0.7305    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56042E-01 (   1.525eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.02335   -0.15282
+                            px         pz         py
+ 1   Si     1    0.00000    0.00000    0.00000   -0.00000
+                            s
+ 2   Si     0    0.11359    0.33703
+                            px         pz         py
+ 2   Si     1    0.00000    0.00000    0.00000    0.00000
+                            s
+ 3   Si     0    0.11056   -0.33251
+                            px         pz         py
+ 3   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+                            s
+ 4   Si     0    0.02199    0.14830
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18263   -0.00372    0.15164   -0.39952
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18263    0.00372    0.15164    0.39952
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.18263    0.00372   -0.15164   -0.39952
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.18263   -0.00372   -0.15164    0.39952
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0234     2(Si  )   0.1136     3(Si  )   0.1106     4(Si  )   0.0220
+     5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2695    0.7305    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56042E-01 (   1.525eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.08800   -0.29665
+                            px         pz         py
+ 1   Si     1    0.00000    0.00000    0.00000   -0.00000
+                            s
+ 2   Si     0    0.05601    0.23666
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 3   Si     0    0.07766    0.27868
+                            px         pz         py
+ 3   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+                            s
+ 4   Si     0    0.04782   -0.21869
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18263   -0.42423   -0.04939   -0.01480
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18262    0.42423   -0.04939    0.01480
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.18263    0.42423    0.04939   -0.01479
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.18263   -0.42423    0.04939    0.01479
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0880     2(Si  )   0.0560     3(Si  )   0.0777     4(Si  )   0.0478
+     5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2695    0.7305    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25255E+01 E=-0.25713E-01 (  -0.700eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17135    0.39017   -0.06042    0.12438
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17135   -0.39017   -0.06042   -0.12438
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17135   -0.39017    0.06042    0.12438
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17135    0.39017    0.06042   -0.12438
+                            s
+ 5   C      0    0.09466   -0.30767
+                            px         pz         py
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
+                            s
+ 6   C      0    0.15174    0.38954
+                            px         pz         py
+ 6   C      1    0.00000    0.00000    0.00000    0.00000
+                            s
+ 7   C      0    0.01936    0.13913
+                            px         pz         py
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+                            s
+ 8   C      0    0.04884   -0.22100
+                            px         pz         py
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1714     2(Si  )   0.1714     3(Si  )   0.1714     4(Si  )   0.1714
+     5(C   )   0.0947     6(C   )   0.1517     7(C   )   0.0194     8(C   )   0.0488
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3146    0.6854    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25255E+01 E=-0.25714E-01 (  -0.700eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17135   -0.02780    0.33047    0.24773
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.17135    0.02780    0.33047   -0.24773
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17135    0.02780   -0.33047    0.24773
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17135   -0.02780   -0.33047   -0.24773
+                            s
+ 5   C      0    0.13905   -0.37289
+                            px         pz         py
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
+                            s
+ 6   C      0    0.00561   -0.07489
                             px         pz         py
  6   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.09908   -0.31477
+ 7   C      0    0.00139    0.03723
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00001
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.00524   -0.07236
+ 8   C      0    0.16856    0.41056
+                            px         pz         py
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1714     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1713
+     5(C   )   0.1390     6(C   )   0.0056     7(C   )   0.0014     8(C   )   0.1686
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3146    0.6854    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25255E+01 E=-0.25714E-01 (  -0.700eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17135    0.13546    0.24185   -0.30743
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.17135   -0.13546    0.24185    0.30743
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17135   -0.13546   -0.24185   -0.30743
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17135    0.13546   -0.24185    0.30743
+                            s
+ 5   C      0    0.00224   -0.04734
+                            px         pz         py
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 6   C      0    0.07860   -0.28036
+                            px         pz         py
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
+                            s
+ 7   C      0    0.21521    0.46390
+                            px         pz         py
+ 7   C      1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 8   C      0    0.01855   -0.13620
                             px         pz         py
  8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1714
-     5(C   )   0.2059     6(C   )   0.0044     7(C   )   0.0991     8(C   )   0.0052
+     1(Si  )   0.1714     2(Si  )   0.1714     3(Si  )   0.1714     4(Si  )   0.1714
+     5(C   )   0.0022     6(C   )   0.0786     7(C   )   0.2152     8(C   )   0.0186
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -1261,21 +1253,21 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.15164   -0.38941
+ 1   Si     0    0.15164   -0.38942
                             px         pz         py
- 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 2   Si     0    0.15164   -0.38941
+ 2   Si     0    0.15164   -0.38942
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00000
+ 2   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 3   Si     0    0.15164   -0.38941
+ 3   Si     0    0.15164   -0.38942
                             px         pz         py
- 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
+ 3   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
  4   Si     0    0.15164   -0.38942
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
  5   C      0    0.09836   -0.31362
                             px         pz         py
@@ -1283,15 +1275,15 @@ NO  ATOM  L  POPULATION
                             s
  6   C      0    0.09836   -0.31362
                             px         pz         py
- 6   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  7   C      0    0.09836   -0.31362
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
  8   C      0    0.09836   -0.31362
                             px         pz         py
- 8   C      1    0.00000    0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -1304,30 +1296,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51935    0.35376    1.16559
- 1   Si     DOWN    1.51935    0.35376    1.16559
- 2   Si     UP      1.51936    0.35376    1.16560
- 2   Si     DOWN    1.51936    0.35376    1.16560
- 3   Si     UP      1.51936    0.35376    1.16560
- 3   Si     DOWN    1.51936    0.35376    1.16560
- 4   Si     UP      1.51939    0.35376    1.16563
- 4   Si     DOWN    1.51939    0.35376    1.16563
- 5   C      UP      2.48064    0.33432    2.14631
- 5   C      DOWN    2.48064    0.33432    2.14631
- 6   C      UP      2.48064    0.33432    2.14632
- 6   C      DOWN    2.48064    0.33432    2.14632
- 7   C      UP      2.48064    0.33432    2.14632
- 7   C      DOWN    2.48064    0.33432    2.14632
- 8   C      UP      2.48064    0.33432    2.14632
- 8   C      DOWN    2.48064    0.33432    2.14632
+ 1   Si     UP      1.51932    0.35377    1.16555
+ 1   Si     DOWN    1.51932    0.35377    1.16555
+ 2   Si     UP      1.51933    0.35377    1.16556
+ 2   Si     DOWN    1.51933    0.35377    1.16556
+ 3   Si     UP      1.51932    0.35377    1.16556
+ 3   Si     DOWN    1.51932    0.35377    1.16556
+ 4   Si     UP      1.51933    0.35377    1.16556
+ 4   Si     DOWN    1.51933    0.35377    1.16556
+ 5   C      UP      2.48068    0.33430    2.14637
+ 5   C      DOWN    2.48068    0.33430    2.14637
+ 6   C      UP      2.48068    0.33430    2.14637
+ 6   C      DOWN    2.48068    0.33430    2.14637
+ 7   C      UP      2.48067    0.33430    2.14637
+ 7   C      DOWN    2.48067    0.33430    2.14637
+ 8   C      UP      2.48068    0.33430    2.14637
+ 8   C      DOWN    2.48068    0.33430    2.14637
 
 
 
@@ -1337,7 +1329,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       17.20%      82.80%       0.00%       0.00% 
   UP       17.20%      82.80%       0.00%       0.00% 
  TOTAL     17.20%      82.80%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -1346,72 +1338,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -1.713       4.000       2.287
-     2  Si        -0.688       4.000       3.313
-     3  Si        -1.697       4.000       2.303
-     4  Si        -1.659       4.000       2.341
-     5  C         -4.691       4.000      -0.691
-     6  C         -7.332       4.000      -3.332
-     7  C         -7.090       4.000      -3.090
-     8  C         -7.066       4.000      -3.066
-     Total Q     -31.936      32.000       0.064
-
-
+     1  Si        -2.614       4.000       1.386
+     2  Si        -2.614       4.000       1.386
+     3  Si        -2.614       4.000       1.386
+     4  Si        -2.614       4.000       1.386
+     5  C         -5.386       4.000      -1.386
+     6  C         -5.386       4.000      -1.386
+     7  C         -5.386       4.000      -1.386
+     8  C         -5.386       4.000      -1.386
+     Total Q     -32.000      32.000      -0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -7.785      13.896      -7.824
-     2  Si         4.000       9.688     -17.539       7.164
-     3  Si         4.000      -7.560      13.482      -7.619
-     4  Si         4.000      -6.866      12.236      -7.029
-     5  C          4.000      37.176     -63.242      21.375
-     6  C          4.000       4.051      -1.523      -9.859
-     7  C          4.000      -6.301      14.219     -15.008
-     8  C          4.000      -6.512      14.641     -15.195
+     1  Si         4.000       2.165      -1.348      -3.431
+     2  Si         4.000       2.165      -1.348      -3.431
+     3  Si         4.000       2.165      -1.348      -3.431
+     4  Si         4.000       2.165      -1.348      -3.431
+     5  C          4.000       1.986      -2.291      -5.081
+     6  C          4.000       1.986      -2.291      -5.081
+     7  C          4.000       1.986      -2.291      -5.080
+     8  C          4.000       1.986      -2.291      -5.081
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
+      1 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
                     (ion)          =(    0.00000    0.00000    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
-      2 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
-                    (ion)          =(   -0.00000   -0.00000    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
-      3 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      2 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
                     (ion)          =(    0.00000    0.00000    0.00000 )
-                    (electronic)   =(   -0.00000    0.00000    0.00000 )
-      4 Si   Atomic Electric Field =(    0.00000   -0.00000    0.00000 )
-                    (ion)          =(    0.00000   -0.00000    0.00000 )
-                    (electronic)   =(    0.00000   -0.00000    0.00000 )
-      5 C    Atomic Electric Field =(    0.00001   -0.00002   -0.00003 )
-                    (ion)          =(    0.00000    0.00000   -0.00000 )
-                    (electronic)   =(    0.00001   -0.00002   -0.00003 )
-      6 C    Atomic Electric Field =(    0.00001    0.00003   -0.00000 )
-                    (ion)          =(   -0.00000   -0.00000    0.00000 )
-                    (electronic)   =(    0.00001    0.00003   -0.00000 )
-      7 C    Atomic Electric Field =(   -0.00001   -0.00002    0.00003 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      3 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      4 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00001   -0.00000 )
                     (ion)          =(   -0.00000   -0.00000   -0.00000 )
-                    (electronic)   =(   -0.00001   -0.00002    0.00003 )
-      8 C    Atomic Electric Field =(   -0.00001    0.00002    0.00000 )
-                    (ion)          =(    0.00000   -0.00000   -0.00000 )
-                    (electronic)   =(   -0.00001    0.00002    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00001   -0.00000 )
+      6 C    Atomic Electric Field =(    0.00001    0.00001    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00001    0.00001    0.00000 )
+      7 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      8 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -1419,57 +1411,62 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.454619E+01
-  main loop   :   0.992656E+00
-  epilogue    :   0.173389E+00
-  total       :   0.571223E+01
-  cputime/step:   0.115425E-01       (      86 evalulations,      31 linesearches)
+  prologue    :   0.303887E+01
+  main loop   :   0.140160E+01
+  epilogue    :   0.114855E+00
+  total       :   0.455532E+01
+  cputime/step:   0.637089E-02       (     220 evalulations,      52 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.571309E+01  0.664313E-01       100.0 %
-  i/o time                   :   0.112275E+01  0.130552E-01        19.7 %
-  FFTs                       :   0.262940E+00  0.305744E-02         4.6 %
-  dot products               :   0.128993E+00  0.149991E-02         2.3 %
-  geodesic                   :   0.175939E+00  0.204580E-02         3.1 %
-  ffm_dgemm                  :   0.281163E-01  0.326934E-03         0.5 %
-  fmf_dgemm                  :   0.137820E+00  0.160255E-02         2.4 %
-  m_diagonalize              :   0.340530E-02  0.395966E-04         0.1 %
-  exchange correlation       :   0.815651E-01  0.948432E-03         1.4 %
-  local pseudopotentials     :   0.236988E-03  0.275568E-05         0.0 %
-  non-local pseudopotentials :   0.202941E+00  0.235978E-02         3.6 %
-  hartree potentials         :   0.253835E-02  0.295157E-04         0.0 %
-  ion-ion interaction        :   0.195048E+00  0.226800E-02         3.4 %
-  structure factors          :   0.940732E+00  0.109387E-01        16.5 %
-  phase factors              :   0.250330E-04  0.291081E-06         0.0 %
-  masking and packing        :   0.589550E+00  0.685523E-02        10.3 %
-  queue fft                  :   0.270411E+00  0.314431E-02         4.7 %
-  queue fft (serial)         :   0.183568E+00  0.213452E-02         3.2 %
-  queue fft (message passing):   0.774941E-01  0.901094E-03         1.4 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:13 2013  <<<
-
- Task  times  cpu:        5.1s     wall:        5.7s
-
+  total time                 :   0.455807E+01  0.207185E-01       100.0 %
+  i/o time                   :   0.418777E+00  0.190353E-02         9.2 %
+  FFTs                       :   0.298780E+00  0.135809E-02         6.6 %
+  dot products               :   0.183347E+00  0.833396E-03         4.0 %
+  geodesic                   :   0.180523E+00  0.820560E-03         4.0 %
+  ffm_dgemm                  :   0.110310E-01  0.501410E-04         0.2 %
+  fmf_dgemm                  :   0.380835E-01  0.173107E-03         0.8 %
+  mmm_dgemm                  :   0.155160E-02  0.705274E-05         0.0 %
+  m_diagonalize              :   0.101665E-01  0.462116E-04         0.2 %
+  exchange correlation       :   0.679730E-01  0.308968E-03         1.5 %
+  local pseudopotentials     :   0.112879E-03  0.513086E-06         0.0 %
+  non-local pseudopotentials :   0.893242E-01  0.406019E-03         2.0 %
+  hartree potentials         :   0.463240E-02  0.210564E-04         0.1 %
+  ion-ion interaction        :   0.311653E-01  0.141661E-03         0.7 %
+  structure factors          :   0.815146E+00  0.370521E-02        17.9 %
+  phase factors              :   0.757700E-04  0.344409E-06         0.0 %
+  masking and packing        :   0.699100E+00  0.317773E-02        15.3 %
+  queue fft                  :   0.855757E+00  0.388981E-02        18.8 %
+  queue fft (serial)         :   0.183472E+00  0.833963E-03         4.0 %
+  queue fft (message passing):   0.662405E+00  0.301093E-02        14.5 %
+  non-local psp FFM          :   0.568830E-01  0.258559E-03         1.2 %
+  non-local psp FMF          :   0.200920E-01  0.913272E-04         0.4 %
+  non-local psp FFM A        :   0.450486E-02  0.204766E-04         0.1 %
+  non-local psp FFM B        :   0.396241E-01  0.180109E-03         0.9 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:06 2023  <<<
 
+ Task  times  cpu:        4.4s     wall:        4.6s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
-
+ 
+ 
+ 
   Deleted DRIVER restart files 
-
-
-
+ 
+ 
+ 
                            NWChem Geometry Optimization
                            ----------------------------
-
-
-
-
+ 
+ 
+ 
+ 
                           testing unit cell optimization
-
-
+ 
+ 
  maximum gradient threshold         (gmax) =   0.000450
  rms gradient threshold             (grms) =   0.000300
  maximum cartesian step threshold   (xmax) =   0.001800
@@ -1494,7 +1491,7 @@ Time spent doing                        total          step       percent
           -------------------
 
   INCLUDING STRESS !!!!!!!!!!!!!!!!
-
+ 
  Using diagonal initial Hessian 
   The initial hessian 
 
@@ -1542,7 +1539,7 @@ Time spent doing                        total          step       percent
    15   -7.8941   6.8232  -6.8232  -7.8941   0.0000   0.0000  44.2522  -0.0000
    16    6.8232  -7.8941   6.8232  -6.8232  -1.9127   0.0000  -0.0000  44.2522
    17   -6.8232   6.8232  -7.8941   6.8232   0.0000  -1.9127  -0.0000   0.0000
-   18   -7.8941  -6.8232   6.8232  -7.8941  -0.0000  -0.0000  -0.0000  -0.0000
+   18   -7.8941  -6.8232   6.8232  -7.8941  -0.0000  -0.0000  -0.0000   0.0000
    19   -6.8232  -7.8941  -6.8232   6.8232  -1.9127  -0.0000   0.0000  -0.0000
    20   -6.8232  -6.8232  -7.8941   6.8232  -0.0000  -0.0000  -0.0000  -0.0000
    21   -7.8941   6.8232   6.8232  -7.8941   0.0000  -0.0000  -1.9127  -0.0000
@@ -1566,15 +1563,15 @@ Time spent doing                        total          step       percent
    13    0.0000  -0.0000  -1.9127  -0.0000   0.0000  -0.0000  -0.0000  -0.0000
    14   -1.9127  -0.0000  -0.0000  -0.0000  -0.0000  -0.0000  -1.9127   0.0000
    15   -0.0000  -0.0000   0.0000  -0.0000  -1.9127  -0.0000   0.0000  -1.9127
-   16    0.0000  -0.0000  -0.0000  -0.0000  -0.0000  -1.9127  -0.0000   0.0000
+   16    0.0000   0.0000  -0.0000  -0.0000  -0.0000  -1.9127  -0.0000   0.0000
    17   44.2522  -0.0000  -0.0000  -1.9127   0.0000  -0.0000  -0.0000  -0.0000
    18   -0.0000  44.2522  -0.0000   0.0000  -1.9127   0.0000  -0.0000  -1.9127
-   19   -0.0000  -0.0000  44.2522  -0.0000   0.0000  -1.9127   0.0000  -0.0000
-   20   -1.9127   0.0000  -0.0000  44.2522  -0.0000   0.0000  -1.9127  -0.0000
-   21    0.0000  -1.9127   0.0000  -0.0000  44.2522  -0.0000  -0.0000  -0.0000
-   22   -0.0000   0.0000  -1.9127   0.0000  -0.0000  44.2522  -0.0000  -0.0000
-   23   -0.0000  -0.0000   0.0000  -1.9127  -0.0000  -0.0000  44.2522   0.0000
-   24   -0.0000  -1.9127  -0.0000  -0.0000  -0.0000  -0.0000   0.0000  44.2522
+   19   -0.0000  -0.0000  44.2522   0.0000   0.0000  -1.9127   0.0000  -0.0000
+   20   -1.9127   0.0000   0.0000  44.2522   0.0000   0.0000  -1.9127  -0.0000
+   21    0.0000  -1.9127   0.0000   0.0000  44.2522  -0.0000  -0.0000  -0.0000
+   22   -0.0000   0.0000  -1.9127   0.0000  -0.0000  44.2522  -0.0000   0.0000
+   23   -0.0000  -0.0000   0.0000  -1.9127  -0.0000  -0.0000  44.2522  -0.0000
+   24   -0.0000  -1.9127  -0.0000  -0.0000  -0.0000   0.0000  -0.0000  44.2522
 
              25       26       27       28       29       30       31       32
    25    2.2082   0.0000   0.0000   0.0000   0.0083   0.0000   0.0000   0.0000
@@ -1596,13 +1593,13 @@ Time spent doing                        total          step       percent
           --------
           Step   0
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 Si                  14.0000     4.13850000     4.13850000     4.13850000
@@ -1613,37 +1610,37 @@ Time spent doing                        total          step       percent
     6 C                    6.0000     2.06925000     2.06925000     6.20775000
     7 C                    6.0000     2.06925000     6.20775000     2.06925000
     8 C                    6.0000     6.20775000     2.06925000     2.06925000
-
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
       a1=<   8.277   0.000   0.000 >
       a2=<   0.000   8.277   0.000 >
       a3=<   0.000   0.000   8.277 >
       a=       8.277 b=      8.277 c=       8.277
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   567.0
-
+ 
       reciprocal lattice vectors in a.u.
-
+ 
       b1=<   0.759   0.000  -0.000 >
       b2=<  -0.000   0.759  -0.000 >
       b3=<   0.000   0.000   0.759 >
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -1654,23 +1651,16 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:13 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:06 2023  <<<
           ================ input data ========================
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -1686,7 +1676,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -1694,15 +1684,15 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
@@ -1716,14 +1706,14 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       567.0
 
-      density cutoff= 18.440  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.440  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.63  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.440  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.440  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.63  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.13464101)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -1734,72 +1724,82 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:13 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:06 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835361564E+02   -0.90803E-09    0.79073E-10
+      10   -0.3835361547E+02   -0.17764E-14    0.86273E-08
+      20   -0.3835361562E+02   -0.83395E-09    0.17830E-07
+     -  10 steepest descent iterations performed
+      30   -0.3835361563E+02    0.88818E-14    0.50905E-09
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+      40   -0.3835361564E+02   -0.46112E-10    0.30851E-09
+     -  10 steepest descent iterations performed
+      50   -0.3835361564E+02   -0.70219E-11    0.53258E-10
+      60   -0.3835361564E+02   -0.36220E-11    0.22427E-10
+      70   -0.3835361564E+02   -0.32419E-11    0.44726E-11
+      80   -0.3835361564E+02   -0.17621E-11    0.25480E-11
+      90   -0.3835361564E+02   -0.10409E-11    0.18231E-11
+     100   -0.3835361564E+02   -0.19096E-11    0.15934E-11
+     -  10 steepest descent iterations performed
+     110   -0.3835361564E+02    0.00000E+00    0.11330E-11
+     120   -0.3835361564E+02    0.17764E-14    0.32010E-29
+  *** energy going up. iteration not terminated
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:14 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:13 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
  total     energy    :  -0.3835361564E+02 (   -0.47942E+01/ion)
- total orbital energy:   0.4621696315E+01 (    0.28886E+00/electron)
- hartree   energy    :   0.5074196718E+01 (    0.31714E+00/electron)
- exc-corr  energy    :  -0.1221471021E+02 (   -0.76342E+00/electron)
+ total orbital energy:   0.4621680809E+01 (    0.28886E+00/electron)
+ hartree   energy    :   0.5074179369E+01 (    0.31714E+00/electron)
+ exc-corr  energy    :  -0.1221470439E+02 (   -0.76342E+00/electron)
  ion-ion   energy    :  -0.4165217770E+02 (   -0.52065E+01/ion)
 
- kinetic (planewave) :   0.2392882918E+02 (    0.14956E+01/electron)
- V_local (planewave) :  -0.1609674239E+02 (   -0.10060E+01/electron)
- V_nl    (planewave) :   0.2606988765E+01 (    0.16294E+00/electron)
- V_Coul  (planewave) :   0.1014839344E+02 (    0.63427E+00/electron)
- V_xc.   (planewave) :  -0.1596577268E+02 (   -0.99786E+00/electron)
- Virial Coefficient  :  -0.8068565629E+00
+ kinetic (planewave) :   0.2392881835E+02 (    0.14956E+01/electron)
+ V_local (planewave) :  -0.1609669528E+02 (   -0.10060E+01/electron)
+ V_nl    (planewave) :   0.2606964010E+01 (    0.16294E+00/electron)
+ V_Coul  (planewave) :   0.1014835874E+02 (    0.63427E+00/electron)
+ V_xc.   (planewave) :  -0.1596576501E+02 (   -0.99786E+00/electron)
+ Virial Coefficient  :  -0.8068571234E+00
 
  orbital energies:
-     0.3523733E+00 (   9.589eV)
-     0.3523733E+00 (   9.589eV)
-     0.3523733E+00 (   9.589eV)
-     0.2299270E+00 (   6.257eV)
-     0.2299270E+00 (   6.257eV)
-     0.2299269E+00 (   6.257eV)
-     0.2299266E+00 (   6.257eV)
-     0.2299265E+00 (   6.257eV)
-     0.2299265E+00 (   6.257eV)
-     0.5604661E-01 (   1.525eV)
-     0.5604530E-01 (   1.525eV)
-     0.5604472E-01 (   1.525eV)
-    -0.2570619E-01 (  -0.700eV)
-    -0.2570621E-01 (  -0.700eV)
-    -0.2570623E-01 (  -0.700eV)
-    -0.2168501E+00 (  -5.901eV)
+     0.3523727E+00 (   9.589eV)
+     0.3523727E+00 (   9.589eV)
+     0.3523726E+00 (   9.589eV)
+     0.2299263E+00 (   6.257eV)
+     0.2299263E+00 (   6.257eV)
+     0.2299263E+00 (   6.257eV)
+     0.2299263E+00 (   6.257eV)
+     0.2299263E+00 (   6.257eV)
+     0.2299262E+00 (   6.257eV)
+     0.5604516E-01 (   1.525eV)
+     0.5604515E-01 (   1.525eV)
+     0.5604512E-01 (   1.525eV)
+    -0.2570669E-01 (  -0.700eV)
+    -0.2570674E-01 (  -0.700eV)
+    -0.2570677E-01 (  -0.700eV)
+    -0.2168505E+00 (  -5.901eV)
 
- Total PSPW energy   :  -0.3835361564E+02
+ Total PSPW energy     :  -0.3835361564E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,   -0.0000,   -0.0000 )
-spin down   (    0.0000,   -0.0000,   -0.0000 )
-     total  (    0.0000,   -0.0000,   -0.0000 )
+spin up     (    0.0000,    0.0000,   -0.0000 )
+spin down   (    0.0000,    0.0000,   -0.0000 )
+     total  (    0.0000,    0.0000,   -0.0000 )
 ionic       (    1.0346,    1.0346,    1.0346 )
-crystal     (   -0.0000,   -0.0000,   -0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (   -0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0000 au,       0.0000 Debye
 
 
 == Molecular Dipole wrt Center of Mass ==
@@ -1808,29 +1808,29 @@ mu   =  (   33.1080,   33.1080,   33.1080 ) au
 |mu| =    57.3447 au,     145.7474 Debye
 
 
-Translation force removed: (   -0.00000   -0.00000    0.00000)
+Translation force removed: (    0.00000   -0.00000   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 Si   (    0.00000    0.00000    0.00000 )
-        2 Si   (   -0.00000   -0.00000   -0.00000 )
-        3 Si   (    0.00000   -0.00000   -0.00000 )
-        4 Si   (   -0.00000    0.00000    0.00000 )
-        5 C    (   -0.00001   -0.00001    0.00000 )
-        6 C    (   -0.00001    0.00001   -0.00002 )
-        7 C    (    0.00001   -0.00001   -0.00000 )
-        8 C    (    0.00000    0.00001    0.00002 )
-        C.O.M. (   -0.00000    0.00000    0.00000 )
+        1 Si   (    0.000000   -0.000000    0.000000 )
+        2 Si   (   -0.000000   -0.000000   -0.000000 )
+        3 Si   (   -0.000000   -0.000000   -0.000000 )
+        4 Si   (   -0.000000    0.000000   -0.000000 )
+        5 C    (    0.000000    0.000001    0.000001 )
+        6 C    (   -0.000001   -0.000001   -0.000001 )
+        7 C    (    0.000001   -0.000001   -0.000000 )
+        8 C    (   -0.000000    0.000001    0.000000 )
+        C.O.M. (   -0.000000   -0.000000    0.000000 )
           ===============================================
-          |F|       =   0.426908E-04
-          |F|/nion  =   0.533635E-05
-          max|Fatom|=   0.250177E-04 (   0.001eV/Angstrom)
-
+          |F|       =   0.311989E-05
+          |F|/nion  =   0.389986E-06
+          max|Fatom|=   0.184292E-05 (   0.000eV/Angstrom)
 
 
+ 
  Outputing formatted_stress_filename: ./Si.vpp2
-
+ 
  Outputing formatted_stress_filename: ./C.vpp2
 
 
@@ -1840,43 +1840,43 @@ Translation force removed: (   -0.00000   -0.00000    0.00000)
 
 
           ============= total gradient ==============
-      S =  (    0.02048   -0.00000    0.00000 )
+      S =  (    0.02048   -0.00000   -0.00000 )
            (   -0.00000    0.02048    0.00000 )
-           (    0.00000    0.00000    0.02048 )
+           (   -0.00000    0.00000    0.02048 )
           ===================================================
-          |S|      = 0.35465E-01
+          |S|      = 0.35470E-01
           pressure = 0.205E-01 au
-                   = 0.602E+01 Mbar
-                   = 0.602E+03 GPa
+                   = 0.603E+01 Mbar
+                   = 0.603E+03 GPa
                    = 0.595E+07 atm
 
-
+ 
        dE/da     =     0.02048
        dE/db     =     0.02048
        dE/dc     =     0.02048
        dE/dalpha =    -0.00000
-       dE/dbeta  =    -0.00000
+       dE/dbeta  =     0.00000
        dE/dgamma =     0.00000
-
-
-
-
+ 
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
+ 
+                        8
+ 
 Si            2.189999      2.189999      2.189999
 Si            0.000000      0.000000      2.189999
 Si            0.000000      2.189999      0.000000
@@ -1891,8 +1891,8 @@ C            -1.095000      1.095000      1.095000
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -1908,37 +1908,37 @@ C            -1.095000      1.095000      1.095000
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01399   -0.08468    0.06553   -0.05026
+ 1   Si     1    0.01399    0.00135   -0.08423   -0.08305
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01399   -0.08464    0.06553   -0.05030
+ 2   Si     1    0.01399    0.00134   -0.08423   -0.08305
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01400   -0.08464    0.06562   -0.05026
+ 3   Si     1    0.01399    0.00134   -0.08423   -0.08305
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01401   -0.08468    0.06561   -0.05030
+ 4   Si     1    0.01399    0.00135   -0.08423   -0.08305
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23600    0.34765   -0.26928    0.20647
+ 5   C      1    0.23601   -0.00553    0.34592    0.34105
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23601    0.34766   -0.26928    0.20647
+ 6   C      1    0.23601   -0.00553    0.34592    0.34105
                             s
- 7   C      0    0.00000    0.00003
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23600    0.34765   -0.26928    0.20647
+ 7   C      1    0.23601   -0.00553    0.34592    0.34105
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23601    0.34765   -0.26928    0.20647
+ 8   C      1    0.23601   -0.00553    0.34592    0.34105
 
 
 === DISTRIBUTION ===
@@ -1962,35 +1962,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01399    0.00199   -0.07036   -0.09504
+ 1   Si     1    0.01399   -0.00001    0.08306   -0.08424
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01400    0.00192   -0.07036   -0.09510
+ 2   Si     1    0.01399   -0.00002    0.08306   -0.08424
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01399    0.00192   -0.07039   -0.09504
+ 3   Si     1    0.01399   -0.00002    0.08306   -0.08424
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01400    0.00199   -0.07039   -0.09510
+ 4   Si     1    0.01399   -0.00001    0.08306   -0.08424
                             s
- 5   C      0    0.00000    0.00003
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23600   -0.00803    0.28899    0.39042
+ 5   C      1    0.23601    0.00006   -0.34108    0.34594
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23600   -0.00803    0.28899    0.39042
+ 6   C      1    0.23601    0.00006   -0.34108    0.34594
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23600   -0.00803    0.28899    0.39042
+ 7   C      1    0.23601    0.00006   -0.34108    0.34594
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23601   -0.00803    0.28899    0.39042
+ 8   C      1    0.23601    0.00006   -0.34108    0.34594
 
 
 === DISTRIBUTION ===
@@ -2014,35 +2014,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01399   -0.08258   -0.06888    0.04927
+ 1   Si     1    0.01399    0.11829    0.00097    0.00093
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01400   -0.08264   -0.06887    0.04929
+ 2   Si     1    0.01399    0.11829    0.00097    0.00094
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01400   -0.08264   -0.06886    0.04926
+ 3   Si     1    0.01399    0.11829    0.00097    0.00093
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01399   -0.08258   -0.06886    0.04929
+ 4   Si     1    0.01399    0.11829    0.00097    0.00094
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23601    0.33923    0.28281   -0.20235
+ 5   C      1    0.23601   -0.48577   -0.00397   -0.00384
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23600    0.33923    0.28281   -0.20236
+ 6   C      1    0.23601   -0.48577   -0.00397   -0.00384
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23601    0.33923    0.28281   -0.20236
+ 7   C      1    0.23601   -0.48577   -0.00397   -0.00384
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23600    0.33923    0.28280   -0.20236
+ 8   C      1    0.23601   -0.48577   -0.00397   -0.00384
 
 
 === DISTRIBUTION ===
@@ -2066,41 +2066,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.20089   -0.05235    0.12041   -0.42854
+ 1   Si     1    0.17148   -0.32713    0.03657   -0.25125
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01679    0.04785   -0.12041   -0.00150
+ 2   Si     1    0.02946    0.12750   -0.03657    0.10892
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.18595   -0.04785   -0.00464    0.42853
+ 3   Si     1    0.08298   -0.12750   -0.05997    0.25125
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.00276    0.05235    0.00463    0.00153
+ 4   Si     1    0.12247    0.32713    0.05997   -0.10892
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.14288    0.18992    0.31860   -0.07285
+ 5   C      1    0.25635    0.10015    0.49238    0.06229
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.21642    0.32984   -0.31860    0.07828
+ 6   C      1    0.27964    0.07188   -0.49238    0.17897
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.15310   -0.32984   -0.19750    0.07284
+ 7   C      1    0.01230   -0.07188    0.05708   -0.06229
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.08120   -0.18992    0.19750   -0.07829
+ 8   C      1    0.04532   -0.10015   -0.05708   -0.17897
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.2009     2(Si  )   0.0168     3(Si  )   0.1859     4(Si  )   0.0028
-     5(C   )   0.1429     6(C   )   0.2164     7(C   )   0.1531     8(C   )   0.0812
+     1(Si  )   0.1715     2(Si  )   0.0295     3(Si  )   0.0830     4(Si  )   0.1225
+     5(C   )   0.2563     6(C   )   0.2796     7(C   )   0.0123     8(C   )   0.0453
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2118,41 +2118,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17158   -0.08101   -0.38868   -0.11808
+ 1   Si     1    0.04151    0.14968   -0.11032   -0.08325
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.18074   -0.17228    0.38866    0.00207
+ 2   Si     1    0.14387    0.36138    0.11032   -0.03315
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.04556    0.17228   -0.04403    0.11808
+ 3   Si     1    0.16752   -0.36138    0.17319    0.08325
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.00851    0.08101    0.04405   -0.00206
+ 4   Si     1    0.05350   -0.14968   -0.17319    0.03315
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.24081    0.33159    0.01745    0.36132
+ 5   C      1    0.04499    0.03235    0.15821   -0.13750
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.03998   -0.19138   -0.01745   -0.05520
+ 6   C      1    0.26732    0.10833   -0.15821   -0.48016
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18350    0.19138   -0.12775   -0.36132
+ 7   C      1    0.04018   -0.10833    0.09765    0.13750
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.12932   -0.33159    0.12775    0.05520
+ 8   C      1    0.24113   -0.03235   -0.09765    0.48016
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1716     2(Si  )   0.1807     3(Si  )   0.0456     4(Si  )   0.0085
-     5(C   )   0.2408     6(C   )   0.0400     7(C   )   0.1835     8(C   )   0.1293
+     1(Si  )   0.0415     2(Si  )   0.1439     3(Si  )   0.1675     4(Si  )   0.0535
+     5(C   )   0.0450     6(C   )   0.2673     7(C   )   0.0402     8(C   )   0.2411
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2168,43 +2168,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.16595   -0.39380    0.07450    0.07294
+ 1   Si     1    0.10127   -0.03451   -0.30099   -0.09739
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00582    0.01624   -0.07450   -0.00300
+ 2   Si     1    0.14358   -0.19480    0.30099    0.12261
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.04256   -0.01623   -0.19228   -0.07294
+ 3   Si     1    0.09637    0.19480    0.22122    0.09739
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.19206    0.39380    0.19228    0.00300
+ 4   Si     1    0.06516    0.03451   -0.22122   -0.12261
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.04608    0.02891    0.20189    0.06695
+ 5   C      1    0.20864    0.03297    0.03608    0.45415
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.20524   -0.11345   -0.20189    0.38938
+ 6   C      1    0.03666   -0.06345   -0.03608   -0.17700
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.10360    0.11344    0.29367   -0.06695
+ 7   C      1    0.26309    0.06345   -0.22981   -0.45415
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23869   -0.02891   -0.29367   -0.38938
+ 8   C      1    0.08523   -0.03297    0.22981    0.17700
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1659     2(Si  )   0.0058     3(Si  )   0.0426     4(Si  )   0.1921
-     5(C   )   0.0461     6(C   )   0.2052     7(C   )   0.1036     8(C   )   0.2387
+     1(Si  )   0.1013     2(Si  )   0.1436     3(Si  )   0.0964     4(Si  )   0.0652
+     5(C   )   0.2086     6(C   )   0.0367     7(C   )   0.2631     8(C   )   0.0852
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2220,43 +2220,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.03342   -0.06141   -0.17218    0.00205
+ 1   Si     1    0.05579   -0.18335   -0.14059    0.04902
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.19054    0.39072    0.17216   -0.09073
+ 2   Si     1    0.16693    0.00160    0.14059   -0.38361
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.16155   -0.39072    0.09425   -0.00205
+ 3   Si     1    0.00265   -0.00160    0.01571   -0.04902
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.02088    0.06141   -0.09424    0.09073
+ 4   Si     1    0.18102    0.18335   -0.01571    0.38361
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.05874    0.10068    0.21715   -0.03801
+ 5   C      1    0.14123    0.27766   -0.14968    0.20428
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.17680    0.00649   -0.21716   -0.36000
+ 6   C      1    0.03870    0.12673    0.14968    0.01538
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.10992   -0.00650    0.32929    0.03801
+ 7   C      1    0.19707   -0.12673    0.37320   -0.20428
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.24816   -0.10068   -0.32929    0.36000
+ 8   C      1    0.21661   -0.27766   -0.37320   -0.01538
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0334     2(Si  )   0.1905     3(Si  )   0.1616     4(Si  )   0.0209
-     5(C   )   0.0587     6(C   )   0.1768     7(C   )   0.1099     8(C   )   0.2482
+     1(Si  )   0.0558     2(Si  )   0.1669     3(Si  )   0.0027     4(Si  )   0.1810
+     5(C   )   0.1412     6(C   )   0.0387     7(C   )   0.1971     8(C   )   0.2166
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2272,43 +2272,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.00447    0.06300    0.02191   -0.00438
+ 1   Si     1    0.08002    0.07885   -0.27127   -0.01446
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.18485   -0.05053   -0.02190   -0.42640
+ 2   Si     1    0.07825    0.05041    0.27127    0.04600
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01693    0.05053   -0.11982    0.00438
+ 3   Si     1    0.12127   -0.05041   -0.34427    0.01446
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.20014   -0.06300    0.11981    0.42640
+ 4   Si     1    0.12686   -0.07885    0.34427   -0.04600
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.21549    0.31949   -0.32363   -0.09317
+ 5   C      1    0.13986    0.35291    0.01935   -0.12222
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.15130    0.20115    0.32363    0.07811
+ 6   C      1    0.15444   -0.39103   -0.01935   -0.03400
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.08390   -0.20115    0.18642    0.09317
+ 7   C      1    0.17073    0.39103   -0.05372    0.12222
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.14292   -0.31948   -0.18642   -0.07811
+ 8   C      1    0.12859   -0.35291    0.05372    0.03400
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0045     2(Si  )   0.1849     3(Si  )   0.0169     4(Si  )   0.2001
-     5(C   )   0.2155     6(C   )   0.1513     7(C   )   0.0839     8(C   )   0.1429
+     1(Si  )   0.0800     2(Si  )   0.0782     3(Si  )   0.1213     4(Si  )   0.1269
+     5(C   )   0.1399     6(C   )   0.1544     7(C   )   0.1707     8(C   )   0.1286
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2324,43 +2324,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.03330    0.17627   -0.04424   -0.01630
+ 1   Si     1    0.15953    0.18098    0.07571   -0.34790
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.03083    0.12548    0.04425    0.11459
+ 2   Si     1    0.04751   -0.12589   -0.07571   -0.16101
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.15704   -0.12548   -0.37553    0.01630
+ 3   Si     1    0.13878    0.12589   -0.04354    0.34790
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.18522   -0.17627    0.37553   -0.11459
+ 4   Si     1    0.06058   -0.18098    0.04354    0.16101
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18642    0.19428    0.04840   -0.38254
+ 5   C      1    0.09936    0.28809   -0.07251   -0.10536
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.10067   -0.31307   -0.04840    0.01785
+ 6   C      1    0.11367    0.32697    0.07251    0.03878
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.25640    0.31307   -0.10979    0.38254
+ 7   C      1    0.20705   -0.32697   -0.29839    0.10536
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.05011   -0.19427    0.10979   -0.01785
+ 8   C      1    0.17354   -0.28809    0.29839   -0.03878
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0333     2(Si  )   0.0308     3(Si  )   0.1570     4(Si  )   0.1852
-     5(C   )   0.1864     6(C   )   0.1007     7(C   )   0.2564     8(C   )   0.0501
+     1(Si  )   0.1595     2(Si  )   0.0475     3(Si  )   0.1388     4(Si  )   0.0606
+     5(C   )   0.0994     6(C   )   0.1137     7(C   )   0.2070     8(C   )   0.1735
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2372,46 +2372,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56047E-01 (   1.525eV)
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18283E+01 E= 0.56045E-01 (   1.525eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19870    0.44576
+ 1   Si     0    0.16557    0.40691
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.02041   -0.14287
+ 2   Si     0    0.00004   -0.00665
                             px         pz         py
  2   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.03955   -0.19887
+ 3   Si     0    0.00830   -0.09113
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.01081   -0.10399
+ 4   Si     0    0.09556   -0.30913
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18263    0.28135    0.24934    0.20324
+ 5   C      1    0.18263    0.08049    0.32950    0.25996
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18263   -0.28135    0.24934   -0.20324
+ 6   C      1    0.18263   -0.08049    0.32950   -0.25996
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18263   -0.28135   -0.24934    0.20324
+ 7   C      1    0.18263   -0.08049   -0.32950    0.25996
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18263    0.28135   -0.24934   -0.20324
+ 8   C      1    0.18263    0.08049   -0.32950   -0.25996
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1987     2(Si  )   0.0204     3(Si  )   0.0396     4(Si  )   0.0108
+     1(Si  )   0.1656     2(Si  )   0.0000     3(Si  )   0.0083     4(Si  )   0.0956
      5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
 
 
@@ -2428,42 +2428,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00185    0.04299
+ 1   Si     0    0.00030   -0.01732
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00000
+ 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 2   Si     0    0.11013   -0.33186
+ 2   Si     0    0.10592    0.32546
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 2   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
- 3   Si     0    0.14826    0.38504
+ 3   Si     0    0.15577   -0.39468
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 4   Si     0    0.00925   -0.09617
+ 4   Si     0    0.00749    0.08654
                             px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18263   -0.04378   -0.23781    0.35236
+ 5   C      1    0.18263    0.05698    0.25366   -0.33917
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18263    0.04378   -0.23781   -0.35236
+ 6   C      1    0.18263   -0.05698    0.25366    0.33917
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18263    0.04378    0.23781    0.35236
+ 7   C      1    0.18263   -0.05698   -0.25366   -0.33917
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18263   -0.04378    0.23781   -0.35236
+ 8   C      1    0.18263    0.05698   -0.25366    0.33917
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.1101     3(Si  )   0.1483     4(Si  )   0.0092
+     1(Si  )   0.0003     2(Si  )   0.1059     3(Si  )   0.1558     4(Si  )   0.0075
      5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
 
 
@@ -2480,42 +2480,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00157    0.03956
+ 1   Si     0    0.03624   -0.19037
                             px         pz         py
  1   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 2   Si     0    0.07157    0.26753
+ 2   Si     0    0.09614    0.31007
                             px         pz         py
- 2   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 2   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
- 3   Si     0    0.01430    0.11959
+ 3   Si     0    0.03804    0.19503
                             px         pz         py
  3   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 4   Si     0    0.18205   -0.42667
+ 4   Si     0    0.09906   -0.31474
                             px         pz         py
  4   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18263   -0.31868    0.25280    0.13102
+ 5   C      1    0.18263   -0.41582    0.09855    0.00384
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18263    0.31868    0.25280   -0.13102
+ 6   C      1    0.18263    0.41582    0.09855   -0.00384
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18263    0.31868   -0.25280    0.13102
+ 7   C      1    0.18263    0.41582   -0.09855    0.00384
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18263   -0.31868   -0.25280   -0.13102
+ 8   C      1    0.18263   -0.41582   -0.09855   -0.00384
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0016     2(Si  )   0.0716     3(Si  )   0.0143     4(Si  )   0.1820
+     1(Si  )   0.0362     2(Si  )   0.0961     3(Si  )   0.0380     4(Si  )   0.0991
      5(C   )   0.1826     6(C   )   0.1826     7(C   )   0.1826     8(C   )   0.1826
 
 
@@ -2528,47 +2528,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25706E-01 (  -0.700eV)
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25707E-01 (  -0.700eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17134    0.28555   -0.29716    0.03875
+ 1   Si     1    0.17135    0.31738   -0.09884    0.24667
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17135   -0.28555   -0.29716   -0.03875
+ 2   Si     1    0.17135   -0.31738   -0.09884   -0.24667
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17135   -0.28555    0.29716    0.03875
+ 3   Si     1    0.17135   -0.31738    0.09884    0.24667
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17135    0.28556    0.29716   -0.03875
+ 4   Si     1    0.17135    0.31738    0.09884   -0.24667
                             s
- 5   C      0    0.00034   -0.01839
+ 5   C      0    0.09934   -0.31518
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 5   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 6   C      0    0.17728    0.42105
+ 6   C      0    0.20171    0.44912
                             px         pz         py
- 6   C      1    0.00000    0.00000   -0.00000    0.00001
+ 6   C      1    0.00000    0.00000    0.00000    0.00000
                             s
- 7   C      0    0.00116   -0.03412
+ 7   C      0    0.00036   -0.01906
                             px         pz         py
- 7   C      1    0.00000   -0.00000    0.00000    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 8   C      0    0.13583   -0.36855
+ 8   C      0    0.01320   -0.11487
                             px         pz         py
- 8   C      1    0.00000    0.00000   -0.00000   -0.00001
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1714
-     5(C   )   0.0003     6(C   )   0.1773     7(C   )   0.0012     8(C   )   0.1358
+     1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1713
+     5(C   )   0.0993     6(C   )   0.2017     7(C   )   0.0004     8(C   )   0.0132
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2580,39 +2580,39 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25706E-01 (  -0.700eV)
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25707E-01 (  -0.700eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17134    0.09801    0.04203   -0.39996
+ 1   Si     1    0.17135   -0.01111    0.37897    0.16615
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17135   -0.09801    0.04203    0.39997
+ 2   Si     1    0.17135    0.01111    0.37897   -0.16615
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17135   -0.09801   -0.04203   -0.39997
+ 3   Si     1    0.17135    0.01111   -0.37897    0.16615
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17135    0.09801   -0.04203    0.39997
+ 4   Si     1    0.17135   -0.01111   -0.37897   -0.16615
                             s
- 5   C      0    0.03101    0.17610
+ 5   C      0    0.13090   -0.36180
                             px         pz         py
- 5   C      1    0.00000    0.00000   -0.00000   -0.00000
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
                             s
- 6   C      0    0.05432   -0.23306
+ 6   C      0    0.02302   -0.15171
                             px         pz         py
- 6   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 7   C      0    0.13386    0.36586
+ 7   C      0    0.01868    0.13666
                             px         pz         py
- 7   C      1    0.00000   -0.00000    0.00001   -0.00000
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.09543   -0.30891
+ 8   C      0    0.14202    0.37685
                             px         pz         py
  8   C      1    0.00000    0.00000   -0.00000   -0.00000
 
@@ -2620,7 +2620,7 @@ NO  ATOM  L  POPULATION
 === DISTRIBUTION ===
 
      1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1713
-     5(C   )   0.0310     6(C   )   0.0543     7(C   )   0.1339     8(C   )   0.0954
+     5(C   )   0.1309     6(C   )   0.0230     7(C   )   0.0187     8(C   )   0.1420
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2632,47 +2632,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25706E-01 (  -0.700eV)
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25254E+01 E=-0.25707E-01 (  -0.700eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17134    0.28319    0.28509    0.09935
+ 1   Si     1    0.17135    0.26551    0.13401   -0.28791
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17135   -0.28320    0.28509   -0.09935
+ 2   Si     1    0.17135   -0.26551    0.13401    0.28791
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17135   -0.28320   -0.28509    0.09936
+ 3   Si     1    0.17135   -0.26551   -0.13401   -0.28791
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17135    0.28320   -0.28509   -0.09936
+ 4   Si     1    0.17135    0.26551   -0.13401    0.28791
                             s
- 5   C      0    0.20461   -0.45234
+ 5   C      0    0.00572   -0.07561
                             px         pz         py
- 5   C      1    0.00000    0.00000    0.00001    0.00001
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.00436    0.06603
+ 6   C      0    0.01123   -0.10598
                             px         pz         py
- 6   C      1    0.00000    0.00000   -0.00000    0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 7   C      0    0.10094    0.31771
+ 7   C      0    0.21692    0.46574
                             px         pz         py
- 7   C      1    0.00000    0.00000    0.00000   -0.00001
+ 7   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 8   C      0    0.00471    0.06860
+ 8   C      0    0.08074   -0.28415
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1714
-     5(C   )   0.2046     6(C   )   0.0044     7(C   )   0.1009     8(C   )   0.0047
+     1(Si  )   0.1713     2(Si  )   0.1713     3(Si  )   0.1713     4(Si  )   0.1713
+     5(C   )   0.0057     6(C   )   0.0112     7(C   )   0.2169     8(C   )   0.0807
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -2690,19 +2690,19 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.15164   -0.38941
                             px         pz         py
- 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
  2   Si     0    0.15164   -0.38941
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00000
+ 2   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  3   Si     0    0.15164   -0.38941
                             px         pz         py
- 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 4   Si     0    0.15164   -0.38942
+ 4   Si     0    0.15164   -0.38941
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
  5   C      0    0.09836   -0.31362
                             px         pz         py
@@ -2710,15 +2710,15 @@ NO  ATOM  L  POPULATION
                             s
  6   C      0    0.09836   -0.31362
                             px         pz         py
- 6   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  7   C      0    0.09836   -0.31362
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
  8   C      0    0.09836   -0.31362
                             px         pz         py
- 8   C      1    0.00000    0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -2731,30 +2731,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51936    0.35376    1.16560
- 1   Si     DOWN    1.51936    0.35376    1.16560
+ 1   Si     UP      1.51936    0.35375    1.16561
+ 1   Si     DOWN    1.51936    0.35375    1.16561
  2   Si     UP      1.51936    0.35375    1.16561
  2   Si     DOWN    1.51936    0.35375    1.16561
  3   Si     UP      1.51936    0.35375    1.16561
  3   Si     DOWN    1.51936    0.35375    1.16561
- 4   Si     UP      1.51938    0.35375    1.16563
- 4   Si     DOWN    1.51938    0.35375    1.16563
- 5   C      UP      2.48063    0.33432    2.14632
- 5   C      DOWN    2.48063    0.33432    2.14632
- 6   C      UP      2.48064    0.33432    2.14632
- 6   C      DOWN    2.48064    0.33432    2.14632
- 7   C      UP      2.48064    0.33432    2.14632
- 7   C      DOWN    2.48064    0.33432    2.14632
- 8   C      UP      2.48064    0.33432    2.14632
- 8   C      DOWN    2.48064    0.33432    2.14632
+ 4   Si     UP      1.51936    0.35375    1.16561
+ 4   Si     DOWN    1.51936    0.35375    1.16561
+ 5   C      UP      2.48064    0.33431    2.14632
+ 5   C      DOWN    2.48064    0.33431    2.14632
+ 6   C      UP      2.48064    0.33431    2.14632
+ 6   C      DOWN    2.48064    0.33431    2.14632
+ 7   C      UP      2.48064    0.33431    2.14632
+ 7   C      DOWN    2.48064    0.33431    2.14632
+ 8   C      UP      2.48064    0.33431    2.14632
+ 8   C      DOWN    2.48064    0.33431    2.14632
 
 
 
@@ -2764,7 +2764,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       17.20%      82.80%       0.00%       0.00% 
   UP       17.20%      82.80%       0.00%       0.00% 
  TOTAL     17.20%      82.80%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -2773,72 +2773,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -1.720       4.000       2.280
-     2  Si        -0.703       4.000       3.297
-     3  Si        -1.708       4.000       2.292
-     4  Si        -1.671       4.000       2.329
-     5  C         -4.730       4.000      -0.730
-     6  C         -7.277       4.000      -3.277
-     7  C         -7.141       4.000      -3.141
-     8  C         -7.090       4.000      -3.090
-     Total Q     -32.040      32.000      -0.040
-
-
+     1  Si        -2.614       4.000       1.386
+     2  Si        -2.614       4.000       1.386
+     3  Si        -2.614       4.000       1.386
+     4  Si        -2.614       4.000       1.386
+     5  C         -5.386       4.000      -1.386
+     6  C         -5.386       4.000      -1.386
+     7  C         -5.386       4.000      -1.386
+     8  C         -5.386       4.000      -1.386
+     Total Q     -32.000      32.000      -0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -7.823      13.977      -7.873
-     2  Si         4.000       9.651     -17.461       7.107
-     3  Si         4.000      -7.594      13.563      -7.676
-     4  Si         4.000      -6.902      12.314      -7.084
-     5  C          4.000      37.082     -63.102      21.289
-     6  C          4.000       4.012      -1.344      -9.945
-     7  C          4.000      -6.375      14.359     -15.125
-     8  C          4.000      -6.559      14.773     -15.305
+     1  Si         4.000       2.165      -1.348      -3.430
+     2  Si         4.000       2.165      -1.348      -3.430
+     3  Si         4.000       2.165      -1.348      -3.430
+     4  Si         4.000       2.165      -1.348      -3.430
+     5  C          4.000       1.986      -2.292      -5.081
+     6  C          4.000       1.986      -2.292      -5.081
+     7  C          4.000       1.986      -2.292      -5.081
+     8  C          4.000       1.986      -2.292      -5.081
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
+      1 Si   Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
                     (ion)          =(    0.00000    0.00000    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
-      2 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
-                    (ion)          =(   -0.00000   -0.00000    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00000   -0.00000 )
+      2 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
       3 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
                     (ion)          =(    0.00000    0.00000    0.00000 )
                     (electronic)   =(   -0.00000    0.00000    0.00000 )
-      4 Si   Atomic Electric Field =(    0.00000   -0.00000    0.00000 )
-                    (ion)          =(    0.00000   -0.00000    0.00000 )
-                    (electronic)   =(    0.00000   -0.00000    0.00000 )
-      5 C    Atomic Electric Field =(    0.00001   -0.00002   -0.00003 )
-                    (ion)          =(    0.00000    0.00000   -0.00000 )
-                    (electronic)   =(    0.00001   -0.00002   -0.00003 )
-      6 C    Atomic Electric Field =(    0.00001    0.00002   -0.00000 )
-                    (ion)          =(   -0.00000   -0.00000    0.00000 )
-                    (electronic)   =(    0.00001    0.00002   -0.00000 )
-      7 C    Atomic Electric Field =(   -0.00001   -0.00002    0.00003 )
+      4 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
                     (ion)          =(   -0.00000   -0.00000   -0.00000 )
-                    (electronic)   =(   -0.00001   -0.00002    0.00003 )
-      8 C    Atomic Electric Field =(   -0.00001    0.00002    0.00000 )
-                    (ion)          =(    0.00000   -0.00000   -0.00000 )
-                    (electronic)   =(   -0.00001    0.00002    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      6 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      7 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      8 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -2846,46 +2846,51 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.194632E+00
-  main loop   :   0.769806E+00
-  epilogue    :   0.979121E-01
-  total       :   0.106235E+01
-  cputime/step:   0.641505E-01       (      12 evalulations,       5 linesearches)
+  prologue    :   0.250701E-01
+  main loop   :   0.738329E+01
+  epilogue    :   0.836701E-01
+  total       :   0.749203E+01
+  cputime/step:   0.104284E-01       (     708 evalulations,     112 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.106828E+01  0.890233E-01       100.0 %
-  i/o time                   :   0.243528E-01  0.202940E-02         2.3 %
-  FFTs                       :   0.327967E-02  0.273306E-03         0.3 %
-  dot products               :   0.304114E-01  0.253428E-02         2.8 %
-  geodesic                   :   0.212488E-01  0.177073E-02         2.0 %
-  ffm_dgemm                  :   0.278999E-02  0.232499E-03         0.3 %
-  fmf_dgemm                  :   0.174555E-01  0.145463E-02         1.6 %
-  m_diagonalize              :   0.526662E-03  0.438885E-04         0.0 %
-  exchange correlation       :   0.813627E-02  0.678023E-03         0.8 %
-  local pseudopotentials     :   0.721931E-03  0.601610E-04         0.1 %
-  non-local pseudopotentials :   0.418673E-01  0.348894E-02         3.9 %
-  hartree potentials         :   0.352849E-03  0.294041E-04         0.0 %
-  ion-ion interaction        :   0.243201E+00  0.202668E-01        22.8 %
-  structure factors          :   0.245162E-01  0.204301E-02         2.3 %
-  phase factors              :   0.231266E-04  0.192722E-05         0.0 %
-  masking and packing        :   0.184983E-01  0.154152E-02         1.7 %
-  queue fft                  :   0.422124E-01  0.351770E-02         4.0 %
-  queue fft (serial)         :   0.228902E-01  0.190752E-02         2.1 %
-  queue fft (message passing):   0.181976E-01  0.151646E-02         1.7 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:14 2013  <<<
+  total time                 :   0.749414E+01  0.105850E-01       100.0 %
+  i/o time                   :   0.312771E-01  0.441766E-04         0.4 %
+  FFTs                       :   0.416300E+00  0.587995E-03         5.6 %
+  dot products               :   0.788455E+00  0.111364E-02        10.5 %
+  geodesic                   :   0.724904E+00  0.102388E-02         9.7 %
+  ffm_dgemm                  :   0.520437E-01  0.735081E-04         0.7 %
+  fmf_dgemm                  :   0.146182E+00  0.206472E-03         2.0 %
+  mmm_dgemm                  :   0.773852E-02  0.109301E-04         0.1 %
+  m_diagonalize              :   0.982767E-02  0.138809E-04         0.1 %
+  exchange correlation       :   0.228516E+00  0.322763E-03         3.0 %
+  local pseudopotentials     :   0.510404E-03  0.720910E-06         0.0 %
+  non-local pseudopotentials :   0.464803E+00  0.656501E-03         6.2 %
+  hartree potentials         :   0.348199E-01  0.491807E-04         0.5 %
+  ion-ion interaction        :   0.130741E+00  0.184663E-03         1.7 %
+  structure factors          :   0.407556E-01  0.575644E-04         0.5 %
+  phase factors              :   0.572920E-04  0.809209E-07         0.0 %
+  masking and packing        :   0.105430E+01  0.148913E-02        14.1 %
+  queue fft                  :   0.458044E+01  0.646955E-02        61.1 %
+  queue fft (serial)         :   0.646239E+00  0.912768E-03         8.6 %
+  queue fft (message passing):   0.389530E+01  0.550183E-02        52.0 %
+  non-local psp FFM          :   0.333343E+00  0.470823E-03         4.4 %
+  non-local psp FMF          :   0.692027E-01  0.977439E-04         0.9 %
+  non-local psp FFM A        :   0.140190E-01  0.198008E-04         0.2 %
+  non-local psp FFM B        :   0.166135E+00  0.234654E-03         2.2 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:13 2023  <<<
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0     -38.35361564  0.0D+00  0.02048  0.00617  0.00000  0.00000      7.3
+@    0     -38.35361564  0.0D+00  0.02048  0.00617  0.00000  0.00000     14.3
                                                                     
 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -2896,13 +2901,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:14 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:13 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -2916,18 +2923,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -2943,7 +2943,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -2951,36 +2951,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.268   0.000  -0.000 >
+      lattice:    a1=<   8.268   0.000   0.000 >
                   a2=<   0.000   8.268  -0.000 >
-                  a3=<  -0.000  -0.000   8.268 >
-      reciprocal: b1=<   0.760  -0.000   0.000 >
+                  a3=<   0.000  -0.000   8.268 >
+      reciprocal: b1=<   0.760  -0.000  -0.000 >
                   b2=<  -0.000   0.760   0.000 >
-                  b3=<   0.000   0.000   0.760 >
+                  b3=<  -0.000   0.000   0.760 >
       lattice:    a=       8.268 b=      8.268 c=       8.268
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       565.2
 
-      density cutoff= 18.440  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.440  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.63  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.440  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.440  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.63  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.12893065)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -2991,125 +2991,131 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:15 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:13 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835415681E+02   -0.13666E-06    0.56453E-05
-      20   -0.3835415700E+02   -0.21948E-08    0.17530E-08
-      30   -0.3835415700E+02   -0.53966E-09    0.83662E-11
+      10   -0.3835415647E+02   -0.24018E-06    0.58870E-05
+      20   -0.3835415688E+02   -0.26805E-11    0.14488E-07
+      30   -0.3835415691E+02   -0.30779E-08    0.10929E-08
+     -  10 steepest descent iterations performed
+      40   -0.3835415702E+02    0.00000E+00    0.71479E-09
+      50   -0.3835415708E+02   -0.83309E-10    0.26355E-08
+     -  10 steepest descent iterations performed
+      60   -0.3835415708E+02    0.35527E-14    0.15991E-10
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+      70   -0.3835415708E+02   -0.58726E-11    0.26543E-10
+     -  10 steepest descent iterations performed
+      80   -0.3835415708E+02   -0.54001E-12    0.31156E-11
+      90   -0.3835415708E+02   -0.94857E-12    0.20190E-13
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:15 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:18 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835415700E+02 (   -0.47943E+01/ion)
- total orbital energy:   0.4660178753E+01 (    0.29126E+00/electron)
- hartree   energy    :   0.5069884850E+01 (    0.31687E+00/electron)
- exc-corr  energy    :  -0.1222430188E+02 (   -0.76402E+00/electron)
- ion-ion   energy    :  -0.4169854460E+02 (   -0.52123E+01/ion)
+ total     energy    :  -0.3835415708E+02 (   -0.47943E+01/ion)
+ total orbital energy:   0.4660192583E+01 (    0.29126E+00/electron)
+ hartree   energy    :   0.5069892979E+01 (    0.31687E+00/electron)
+ exc-corr  energy    :  -0.1222430618E+02 (   -0.76402E+00/electron)
+ ion-ion   energy    :  -0.4169855174E+02 (   -0.52123E+01/ion)
 
- kinetic (planewave) :   0.2396340905E+02 (    0.14977E+01/electron)
- V_local (planewave) :  -0.1607030549E+02 (   -0.10044E+01/electron)
- V_nl    (planewave) :   0.2605701070E+01 (    0.16286E+00/electron)
- V_Coul  (planewave) :   0.1013976970E+02 (    0.63374E+00/electron)
- V_xc.   (planewave) :  -0.1597839558E+02 (   -0.99865E+00/electron)
- Virial Coefficient  :  -0.8055293909E+00
+ kinetic (planewave) :   0.2396342070E+02 (    0.14977E+01/electron)
+ V_local (planewave) :  -0.1607031667E+02 (   -0.10044E+01/electron)
+ V_nl    (planewave) :   0.2605703834E+01 (    0.16286E+00/electron)
+ V_Coul  (planewave) :   0.1013978596E+02 (    0.63374E+00/electron)
+ V_xc.   (planewave) :  -0.1597840124E+02 (   -0.99865E+00/electron)
+ Virial Coefficient  :  -0.8055289084E+00
 
  orbital energies:
-     0.3538536E+00 (   9.629eV)
-     0.3538535E+00 (   9.629eV)
-     0.3538535E+00 (   9.629eV)
-     0.2311801E+00 (   6.291eV)
+     0.3538541E+00 (   9.629eV)
+     0.3538541E+00 (   9.629eV)
+     0.3538541E+00 (   9.629eV)
+     0.2311798E+00 (   6.291eV)
      0.2311798E+00 (   6.291eV)
      0.2311797E+00 (   6.291eV)
-     0.2311789E+00 (   6.291eV)
-     0.2311787E+00 (   6.291eV)
-     0.2311784E+00 (   6.291eV)
-     0.5716111E-01 (   1.555eV)
-     0.5716108E-01 (   1.555eV)
-     0.5716092E-01 (   1.555eV)
-    -0.2457578E-01 (  -0.669eV)
-    -0.2457578E-01 (  -0.669eV)
-    -0.2457578E-01 (  -0.669eV)
-    -0.2163026E+00 (  -5.886eV)
+     0.2311797E+00 (   6.291eV)
+     0.2311796E+00 (   6.291eV)
+     0.2311796E+00 (   6.291eV)
+     0.5716139E-01 (   1.555eV)
+     0.5716138E-01 (   1.555eV)
+     0.5716136E-01 (   1.555eV)
+    -0.2457530E-01 (  -0.669eV)
+    -0.2457532E-01 (  -0.669eV)
+    -0.2457533E-01 (  -0.669eV)
+    -0.2163024E+00 (  -5.886eV)
 
- Total PSPW energy   :  -0.3835415700E+02
+ Total PSPW energy     :  -0.3835415708E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0000,   -0.0000 )
-spin down   (   -0.0000,   -0.0000,   -0.0000 )
-     total  (   -0.0000,   -0.0000,   -0.0000 )
-ionic       (   -0.0000,   -0.0000,    0.0000 )
-crystal     (   -0.0000,   -0.0000,    0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (   -0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0000 au,       0.0001 Debye
+spin up     (   -0.0000,    0.0000,   -0.0000 )
+spin down   (   -0.0000,    0.0000,   -0.0000 )
+     total  (   -0.0000,    0.0000,   -0.0000 )
+ionic       (    0.0000,    0.0000,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0000 au,       0.0001 Debye
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+mu   =  (    0.0000,   -0.0000,    0.0000 ) au
+|mu| =     0.0000 au,       0.0000 Debye
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.187564     -2.187562     -2.187562
-Si           -0.000001     -0.000010      2.187562
-Si            0.000001      2.187562     -0.000000
-Si            2.187564      0.000010      0.000000
-C            -1.093792     -1.093791     -1.093775
-C             1.093774      1.093789     -1.093802
-C             1.093795     -1.093793      1.093777
-C            -1.093777      1.093794      1.093801
+ 
+                        8
+ 
+Si           -2.187563      2.187563     -2.187562
+Si           -0.000000     -0.000000      2.187562
+Si            0.000000     -2.187563     -0.000000
+Si            2.187563      0.000000      0.000000
+C            -1.093781     -1.093780     -1.093781
+C             1.093780      1.093780     -1.093782
+C             1.093783     -1.093783      1.093782
+C            -1.093782      1.093783      1.093782
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -3127,35 +3133,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01391   -0.08123    0.06933   -0.05010
+ 1   Si     1    0.01392    0.00262   -0.10277   -0.05787
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01391   -0.08119    0.06934   -0.05012
+ 2   Si     1    0.01392    0.00262   -0.10277   -0.05787
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01392   -0.08119    0.06940   -0.05010
+ 3   Si     1    0.01392    0.00262   -0.10277   -0.05787
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01393   -0.08123    0.06940   -0.05013
+ 4   Si     1    0.01392    0.00262   -0.10277   -0.05787
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23609    0.33447   -0.28569    0.20639
+ 5   C      1    0.23608   -0.01079    0.42328    0.23833
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23608    0.33446   -0.28569    0.20639
+ 6   C      1    0.23608   -0.01079    0.42328    0.23833
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23608    0.33447   -0.28569    0.20639
+ 7   C      1    0.23608   -0.01079    0.42328    0.23833
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23608    0.33447   -0.28569    0.20639
+ 8   C      1    0.23608   -0.01079    0.42328    0.23833
 
 
 === DISTRIBUTION ===
@@ -3177,37 +3183,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01391   -0.00671    0.06372    0.09902
+ 1   Si     1    0.01392   -0.00404   -0.05792    0.10269
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01392   -0.00666    0.06372    0.09908
+ 2   Si     1    0.01392   -0.00403   -0.05792    0.10269
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01391   -0.00666    0.06374    0.09903
+ 3   Si     1    0.01392   -0.00403   -0.05792    0.10269
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01392   -0.00671    0.06374    0.09908
+ 4   Si     1    0.01392   -0.00404   -0.05792    0.10269
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23608    0.02753   -0.26248   -0.40795
+ 5   C      1    0.23608    0.01662    0.23857   -0.42295
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23608    0.02754   -0.26248   -0.40795
+ 6   C      1    0.23608    0.01662    0.23857   -0.42296
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23609    0.02754   -0.26249   -0.40796
+ 7   C      1    0.23608    0.01662    0.23857   -0.42295
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23608    0.02752   -0.26249   -0.40795
+ 8   C      1    0.23608    0.01662    0.23857   -0.42296
 
 
 === DISTRIBUTION ===
@@ -3231,35 +3237,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01391   -0.08528   -0.07103    0.03993
+ 1   Si     1    0.01392   -0.11787   -0.00030   -0.00480
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01392   -0.08533   -0.07103    0.03995
+ 2   Si     1    0.01392   -0.11787   -0.00030   -0.00480
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01392   -0.08534   -0.07101    0.03994
+ 3   Si     1    0.01392   -0.11787   -0.00030   -0.00480
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01391   -0.08529   -0.07102    0.03995
+ 4   Si     1    0.01392   -0.11787   -0.00030   -0.00481
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23608    0.35136    0.29252   -0.16450
+ 5   C      1    0.23608    0.48548    0.00124    0.01978
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23609    0.35137    0.29252   -0.16450
+ 6   C      1    0.23608    0.48548    0.00124    0.01978
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23608    0.35136    0.29251   -0.16450
+ 7   C      1    0.23608    0.48548    0.00124    0.01978
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23608    0.35136    0.29252   -0.16449
+ 8   C      1    0.23608    0.48548    0.00124    0.01978
 
 
 === DISTRIBUTION ===
@@ -3283,41 +3289,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.07261    0.24123    0.11994    0.00552
+ 1   Si     1    0.03869   -0.15394    0.08518   -0.08798
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.04106    0.16231   -0.11994   -0.01821
+ 2   Si     1    0.17047    0.30312   -0.08518   -0.26709
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.13020   -0.16231    0.32222   -0.00552
+ 3   Si     1    0.10082   -0.30312   -0.03469    0.08799
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.16235   -0.24123   -0.32222    0.01821
+ 4   Si     1    0.09624    0.15394    0.03469    0.26709
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.08605   -0.25962   -0.06205   -0.12166
+ 5   C      1    0.08858    0.18412    0.16802   -0.16264
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.21357    0.27496    0.06205   -0.36622
+ 6   C      1    0.08865    0.24516   -0.16802   -0.01772
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.09152   -0.27496   -0.03336    0.12166
+ 7   C      1    0.23444   -0.24516    0.38456    0.16264
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.20263    0.25962    0.03336    0.36622
+ 8   C      1    0.18210   -0.18412   -0.38456    0.01772
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0726     2(Si  )   0.0411     3(Si  )   0.1302     4(Si  )   0.1624
-     5(C   )   0.0861     6(C   )   0.2136     7(C   )   0.0915     8(C   )   0.2026
+     1(Si  )   0.0387     2(Si  )   0.1705     3(Si  )   0.1008     4(Si  )   0.0962
+     5(C   )   0.0886     6(C   )   0.0886     7(C   )   0.2344     8(C   )   0.1821
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3335,41 +3341,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.06604   -0.12117    0.22653   -0.00659
+ 1   Si     1    0.17470    0.30043    0.09591    0.27431
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.16322    0.31530   -0.22653   -0.11176
+ 2   Si     1    0.03447    0.11447   -0.09591   -0.11030
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.12463   -0.31530   -0.15864    0.00659
+ 3   Si     1    0.09149   -0.11447    0.05604   -0.27431
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.05234    0.12117    0.15864    0.11176
+ 4   Si     1    0.10556   -0.30043   -0.05604    0.11030
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.16367    0.03050    0.20027   -0.35019
+ 5   C      1    0.23102   -0.19100   -0.34491   -0.27490
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.06612    0.11258   -0.20027    0.11548
+ 6   C      1    0.17042   -0.00729    0.34491   -0.22671
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.24251   -0.11258    0.32742    0.35019
+ 7   C      1    0.09005    0.00729    0.12009    0.27490
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.12147   -0.03050   -0.32742   -0.11548
+ 8   C      1    0.10230    0.19100   -0.12009    0.22671
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0660     2(Si  )   0.1632     3(Si  )   0.1246     4(Si  )   0.0523
-     5(C   )   0.1637     6(C   )   0.0661     7(C   )   0.2425     8(C   )   0.1215
+     1(Si  )   0.1747     2(Si  )   0.0345     3(Si  )   0.0915     4(Si  )   0.1056
+     5(C   )   0.2310     6(C   )   0.1704     7(C   )   0.0900     8(C   )   0.1023
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3387,41 +3393,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.00832    0.01568   -0.08983    0.00060
+ 1   Si     1    0.07638   -0.05650    0.25424    0.09249
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.20189   -0.06786    0.08983   -0.43499
+ 2   Si     1    0.07762   -0.01206   -0.25424    0.11329
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.00558    0.06786    0.03129   -0.00059
+ 3   Si     1    0.12245    0.01206   -0.33727   -0.09249
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.19044   -0.01568   -0.03129    0.43498
+ 4   Si     1    0.12978    0.05650    0.33727   -0.11329
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.19824    0.29797   -0.31381    0.10477
+ 5   C      1    0.10699   -0.07420    0.03944   -0.31612
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.15183    0.22720    0.31381   -0.04168
+ 6   C      1    0.19125   -0.17458   -0.03944    0.39901
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.10789   -0.22720    0.21281   -0.10476
+ 7   C      1    0.13062    0.17459    0.01429    0.31612
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.13582   -0.29798   -0.21281    0.04167
+ 8   C      1    0.16492    0.07420   -0.01429   -0.39901
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0083     2(Si  )   0.2019     3(Si  )   0.0056     4(Si  )   0.1904
-     5(C   )   0.1982     6(C   )   0.1518     7(C   )   0.1079     8(C   )   0.1358
+     1(Si  )   0.0764     2(Si  )   0.0776     3(Si  )   0.1224     4(Si  )   0.1298
+     5(C   )   0.1070     6(C   )   0.1912     7(C   )   0.1306     8(C   )   0.1649
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3439,41 +3445,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.19106    0.12963    0.04091    0.41543
+ 1   Si     1    0.11444    0.04296    0.29623   -0.15762
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.00243   -0.02675   -0.04091   -0.00668
+ 2   Si     1    0.12391    0.07357   -0.29623    0.17536
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.18459    0.02674   -0.10630   -0.41542
+ 3   Si     1    0.08277   -0.07357    0.22915    0.15762
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.02815   -0.12963    0.10629    0.00668
+ 4   Si     1    0.08511   -0.04296   -0.22915   -0.17536
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18822   -0.20756   -0.34969   -0.15118
+ 5   C      1    0.16842   -0.32832    0.21979   -0.11098
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.20515   -0.28661    0.34969    0.02679
+ 6   C      1    0.14337    0.30687   -0.21979   -0.02989
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.13080    0.28661    0.16063    0.15118
+ 7   C      1    0.13990   -0.30687   -0.18278    0.11098
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.06960    0.20756   -0.16063   -0.02679
+ 8   C      1    0.14210    0.32832    0.18278    0.02989
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1911     2(Si  )   0.0024     3(Si  )   0.1846     4(Si  )   0.0281
-     5(C   )   0.1882     6(C   )   0.2051     7(C   )   0.1308     8(C   )   0.0696
+     1(Si  )   0.1144     2(Si  )   0.1239     3(Si  )   0.0828     4(Si  )   0.0851
+     5(C   )   0.1684     6(C   )   0.1434     7(C   )   0.1399     8(C   )   0.1421
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3491,41 +3497,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.14102    0.29074    0.16580   -0.17028
+ 1   Si     1    0.10067   -0.21266    0.15704    0.17545
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.04369   -0.12574   -0.16578   -0.01979
+ 2   Si     1    0.10295   -0.22725   -0.15704   -0.16324
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.09071    0.12574   -0.21424    0.17028
+ 3   Si     1    0.10658    0.22725    0.15541   -0.17545
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.13082   -0.29074    0.21423    0.01979
+ 4   Si     1    0.09603    0.21266   -0.15541    0.16324
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15519    0.14418   -0.16079   -0.32947
+ 5   C      1    0.15432   -0.19626   -0.21356    0.26495
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.05008    0.08561    0.16079    0.12998
+ 6   C      1    0.14979    0.18150    0.21356    0.26691
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23335   -0.08561   -0.34274    0.32947
+ 7   C      1    0.14152   -0.18150    0.19592   -0.26495
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.15515   -0.14418    0.34274   -0.12998
+ 8   C      1    0.14814    0.19626   -0.19592   -0.26691
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1410     2(Si  )   0.0437     3(Si  )   0.0907     4(Si  )   0.1308
-     5(C   )   0.1552     6(C   )   0.0501     7(C   )   0.2333     8(C   )   0.1552
+     1(Si  )   0.1007     2(Si  )   0.1030     3(Si  )   0.1066     4(Si  )   0.0960
+     5(C   )   0.1543     6(C   )   0.1498     7(C   )   0.1415     8(C   )   0.1481
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3541,43 +3547,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.13031   -0.16929    0.31652    0.03829
+ 1   Si     1    0.10445   -0.19722   -0.09804    0.23653
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.15704   -0.23711   -0.31651   -0.02534
+ 2   Si     1    0.09992    0.20231    0.09804    0.22221
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.07363    0.23711    0.12627   -0.03829
+ 3   Si     1    0.10523   -0.20231    0.09140   -0.23653
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.04524    0.16928   -0.12627    0.02534
+ 4   Si     1    0.09663    0.19722   -0.09140   -0.22221
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.09928   -0.27549   -0.07946    0.13066
+ 5   C      1    0.14133   -0.27330    0.23286    0.11144
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.20391    0.25984    0.07946    0.36067
+ 6   C      1    0.14719   -0.28132   -0.23286   -0.11760
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.08459   -0.25983   -0.00253   -0.13066
+ 7   C      1    0.15414    0.28132    0.25017   -0.11144
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.20599    0.27549    0.00253   -0.36067
+ 8   C      1    0.15110    0.27330   -0.25017    0.11760
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1303     2(Si  )   0.1570     3(Si  )   0.0736     4(Si  )   0.0452
-     5(C   )   0.0993     6(C   )   0.2039     7(C   )   0.0846     8(C   )   0.2060
+     1(Si  )   0.1045     2(Si  )   0.0999     3(Si  )   0.1052     4(Si  )   0.0966
+     5(C   )   0.1413     6(C   )   0.1472     7(C   )   0.1541     8(C   )   0.1511
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3593,42 +3599,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00005   -0.00695
+ 1   Si     0    0.01581    0.12572
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00001
+ 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 2   Si     0    0.14816    0.38491
+ 2   Si     0    0.12951    0.35987
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000    0.00001
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.00107   -0.03275
+ 3   Si     0    0.03673   -0.19166
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00001
+ 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 4   Si     0    0.11917   -0.34521
+ 4   Si     0    0.08640   -0.29394
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00001
+ 4   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18289   -0.29067    0.31197   -0.03277
+ 5   C      1    0.18289   -0.13884    0.40081   -0.05442
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18289    0.29067    0.31197    0.03277
+ 6   C      1    0.18289    0.13884    0.40081    0.05442
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18289    0.29067   -0.31197   -0.03277
+ 7   C      1    0.18289    0.13884   -0.40081   -0.05442
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18289   -0.29067   -0.31197    0.03277
+ 8   C      1    0.18289   -0.13884   -0.40081    0.05442
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0000     2(Si  )   0.1482     3(Si  )   0.0011     4(Si  )   0.1192
+     1(Si  )   0.0158     2(Si  )   0.1295     3(Si  )   0.0367     4(Si  )   0.0864
      5(C   )   0.1829     6(C   )   0.1829     7(C   )   0.1829     8(C   )   0.1829
 
 
@@ -3645,42 +3651,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00094    0.03071
+ 1   Si     0    0.07004   -0.26465
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00000
+ 1   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
- 2   Si     0    0.03603   -0.18982
+ 2   Si     0    0.04360    0.20880
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000    0.00001
+ 2   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 3   Si     0    0.16837    0.41033
+ 3   Si     0    0.06195   -0.24889
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.06310   -0.25121
+ 4   Si     0    0.09286    0.30473
                             px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00001
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18289   -0.18200   -0.13134    0.36403
+ 5   C      1    0.18289    0.03309   -0.04609   -0.42387
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18289    0.18200   -0.13134   -0.36402
+ 6   C      1    0.18289   -0.03309   -0.04609    0.42387
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18289    0.18200    0.13134    0.36403
+ 7   C      1    0.18289   -0.03309    0.04609   -0.42387
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18289   -0.18200    0.13134   -0.36402
+ 8   C      1    0.18289    0.03309    0.04609    0.42387
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0009     2(Si  )   0.0360     3(Si  )   0.1684     4(Si  )   0.0631
+     1(Si  )   0.0700     2(Si  )   0.0436     3(Si  )   0.0619     4(Si  )   0.0929
      5(C   )   0.1829     6(C   )   0.1829     7(C   )   0.1829     8(C   )   0.1829
 
 
@@ -3697,42 +3703,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.20034   -0.44760
+ 1   Si     0    0.11549    0.33984
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 1   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 2   Si     0    0.01714    0.13094
+ 2   Si     0    0.02823   -0.16801
                             px         pz         py
- 2   Si     1    0.00000   -0.00000    0.00000   -0.00001
+ 2   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 3   Si     0    0.03190    0.17859
+ 3   Si     0    0.10266   -0.32040
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000    0.00000
+ 3   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
- 4   Si     0    0.01906    0.13806
+ 4   Si     0    0.02207    0.14857
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000    0.00000
+ 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18289   -0.25549   -0.26137   -0.22204
+ 5   C      1    0.18289    0.40313    0.14183    0.01604
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18289    0.25549   -0.26137    0.22204
+ 6   C      1    0.18289   -0.40313    0.14183   -0.01604
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18289    0.25549    0.26137   -0.22204
+ 7   C      1    0.18289   -0.40313   -0.14183    0.01604
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18289   -0.25549    0.26137    0.22204
+ 8   C      1    0.18289    0.40313   -0.14183   -0.01604
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.2003     2(Si  )   0.0171     3(Si  )   0.0319     4(Si  )   0.0191
+     1(Si  )   0.1155     2(Si  )   0.0282     3(Si  )   0.1027     4(Si  )   0.0221
      5(C   )   0.1829     6(C   )   0.1829     7(C   )   0.1829     8(C   )   0.1829
 
 
@@ -3745,47 +3751,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25283E+01 E=-0.24576E-01 (  -0.669eV)
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25283E+01 E=-0.24575E-01 (  -0.669eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17152   -0.30926    0.26296    0.08205
+ 1   Si     1    0.17152    0.31511    0.15035   -0.22275
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17152    0.30926    0.26296   -0.08205
+ 2   Si     1    0.17152   -0.31511    0.15035    0.22275
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17152    0.30926   -0.26296    0.08205
+ 3   Si     1    0.17152   -0.31511   -0.15035   -0.22275
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17152   -0.30926   -0.26296   -0.08205
+ 4   Si     1    0.17152    0.31511   -0.15035    0.22275
                             s
- 5   C      0    0.00058   -0.02418
+ 5   C      0    0.02696   -0.16418
                             px         pz         py
- 5   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.10994   -0.33156
+ 6   C      0    0.00154   -0.03922
                             px         pz         py
- 6   C      1    0.00000    0.00000    0.00001   -0.00000
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.00754   -0.08682
+ 7   C      0    0.21672    0.46553
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 8   C      0    0.19587    0.44257
+ 8   C      0    0.06871   -0.26213
                             px         pz         py
- 8   C      1    0.00000    0.00000    0.00001    0.00000
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1715     2(Si  )   0.1715     3(Si  )   0.1715     4(Si  )   0.1715
-     5(C   )   0.0006     6(C   )   0.1099     7(C   )   0.0075     8(C   )   0.1959
+     5(C   )   0.0270     6(C   )   0.0015     7(C   )   0.2167     8(C   )   0.0687
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3797,91 +3803,91 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25283E+01 E=-0.24576E-01 (  -0.669eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17152    0.09727   -0.01117    0.40241
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.17152   -0.09727   -0.01117   -0.40241
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.17152   -0.09727    0.01117    0.40241
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.17152    0.09727    0.01117   -0.40241
-                            s
- 5   C      0    0.10919   -0.33045
-                            px         pz         py
- 5   C      1    0.00000   -0.00000    0.00001    0.00001
-                            s
- 6   C      0    0.11941    0.34555
-                            px         pz         py
- 6   C      1    0.00000    0.00000    0.00000    0.00001
-                            s
- 7   C      0    0.04578   -0.21396
-                            px         pz         py
- 7   C      1    0.00000    0.00000   -0.00001    0.00000
-                            s
- 8   C      0    0.03954    0.19885
-                            px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000    0.00001
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1715     2(Si  )   0.1715     3(Si  )   0.1715     4(Si  )   0.1715
-     5(C   )   0.1092     6(C   )   0.1194     7(C   )   0.0458     8(C   )   0.0395
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3139    0.6861    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25283E+01 E=-0.24576E-01 (  -0.669eV)
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25283E+01 E=-0.24575E-01 (  -0.669eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17152   -0.25772   -0.31976    0.05342
+ 1   Si     1    0.17152   -0.04443   -0.30940   -0.27169
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17152    0.25772   -0.31976   -0.05342
+ 2   Si     1    0.17152    0.04443   -0.30940    0.27169
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17152    0.25772    0.31976    0.05342
+ 3   Si     1    0.17152    0.04443    0.30940   -0.27169
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17152   -0.25772    0.31976   -0.05342
+ 4   Si     1    0.17152   -0.04443    0.30940    0.27169
                             s
- 5   C      0    0.12566    0.35449
+ 5   C      0    0.17904    0.42313
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 5   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 6   C      0    0.00610    0.07810
+ 6   C      0    0.00002   -0.00455
                             px         pz         py
  6   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 7   C      0    0.18213   -0.42676
+ 7   C      0    0.00309   -0.05556
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
- 8   C      0    0.00003   -0.00583
+ 8   C      0    0.13178   -0.36302
+                            px         pz         py
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1715     2(Si  )   0.1715     3(Si  )   0.1715     4(Si  )   0.1715
+     5(C   )   0.1790     6(C   )   0.0000     7(C   )   0.0031     8(C   )   0.1318
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3139    0.6861    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25283E+01 E=-0.24575E-01 (  -0.669eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.17152    0.26504   -0.23062    0.21928
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17152   -0.26504   -0.23062   -0.21928
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17152   -0.26504    0.23062    0.21928
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17152    0.26504    0.23062   -0.21928
+                            s
+ 5   C      0    0.02945   -0.17161
+                            px         pz         py
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 6   C      0    0.23389    0.48362
+                            px         pz         py
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
+                            s
+ 7   C      0    0.01564   -0.12505
+                            px         pz         py
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 8   C      0    0.03495   -0.18696
                             px         pz         py
  8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
@@ -3889,7 +3895,7 @@ NO  ATOM  L  POPULATION
 === DISTRIBUTION ===
 
      1(Si  )   0.1715     2(Si  )   0.1715     3(Si  )   0.1715     4(Si  )   0.1715
-     5(C   )   0.1257     6(C   )   0.0061     7(C   )   0.1821     8(C   )   0.0000
+     5(C   )   0.0295     6(C   )   0.2339     7(C   )   0.0156     8(C   )   0.0350
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -3905,9 +3911,9 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.15166   -0.38944
+ 1   Si     0    0.15167   -0.38944
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  2   Si     0    0.15167   -0.38944
                             px         pz         py
@@ -3915,27 +3921,27 @@ NO  ATOM  L  POPULATION
                             s
  3   Si     0    0.15167   -0.38944
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
  4   Si     0    0.15167   -0.38944
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
  5   C      0    0.09833   -0.31358
                             px         pz         py
- 5   C      1    0.00000    0.00000    0.00000    0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  6   C      0    0.09833   -0.31358
                             px         pz         py
- 6   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 6   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
  7   C      0    0.09833   -0.31358
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
  8   C      0    0.09833   -0.31358
                             px         pz         py
- 8   C      1    0.00000    0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -3948,30 +3954,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
  1   Si     UP      1.51864    0.35300    1.16564
  1   Si     DOWN    1.51864    0.35300    1.16564
- 2   Si     UP      1.51865    0.35300    1.16565
- 2   Si     DOWN    1.51865    0.35300    1.16565
- 3   Si     UP      1.51865    0.35300    1.16565
- 3   Si     DOWN    1.51865    0.35300    1.16565
- 4   Si     UP      1.51865    0.35300    1.16565
- 4   Si     DOWN    1.51865    0.35300    1.16565
- 5   C      UP      2.48135    0.33378    2.14757
- 5   C      DOWN    2.48135    0.33378    2.14757
- 6   C      UP      2.48135    0.33378    2.14757
- 6   C      DOWN    2.48135    0.33378    2.14757
- 7   C      UP      2.48135    0.33378    2.14757
- 7   C      DOWN    2.48135    0.33378    2.14757
- 8   C      UP      2.48135    0.33378    2.14757
- 8   C      DOWN    2.48135    0.33378    2.14757
+ 2   Si     UP      1.51864    0.35300    1.16564
+ 2   Si     DOWN    1.51864    0.35300    1.16564
+ 3   Si     UP      1.51864    0.35300    1.16564
+ 3   Si     DOWN    1.51864    0.35300    1.16564
+ 4   Si     UP      1.51864    0.35300    1.16564
+ 4   Si     DOWN    1.51864    0.35300    1.16564
+ 5   C      UP      2.48136    0.33378    2.14758
+ 5   C      DOWN    2.48136    0.33378    2.14758
+ 6   C      UP      2.48136    0.33378    2.14758
+ 6   C      DOWN    2.48136    0.33378    2.14758
+ 7   C      UP      2.48136    0.33378    2.14758
+ 7   C      DOWN    2.48136    0.33378    2.14758
+ 8   C      UP      2.48136    0.33378    2.14758
+ 8   C      DOWN    2.48136    0.33378    2.14758
 
 
 
@@ -3981,7 +3987,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       17.17%      82.83%       0.00%       0.00% 
   UP       17.17%      82.83%       0.00%       0.00% 
  TOTAL     17.17%      82.83%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -3990,72 +3996,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.657       4.000       1.343
-     2  Si        -2.657       4.000       1.343
-     3  Si        -2.661       4.000       1.339
-     4  Si        -2.669       4.000       1.331
-     5  C         -5.354       4.000      -1.354
-     6  C         -5.334       4.000      -1.334
-     7  C         -5.335       4.000      -1.335
-     8  C         -5.334       4.000      -1.334
-     Total Q     -32.000      32.000       0.000
-
-
+     1  Si        -2.611       4.000       1.389
+     2  Si        -2.611       4.000       1.389
+     3  Si        -2.611       4.000       1.389
+     4  Si        -2.611       4.000       1.389
+     5  C         -5.389       4.000      -1.389
+     6  C         -5.389       4.000      -1.389
+     7  C         -5.389       4.000      -1.389
+     8  C         -5.389       4.000      -1.389
+     Total Q     -32.000      32.000      -0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -1.347       4.586      -5.896
-     2  Si         4.000      -1.346       4.582      -5.894
-     3  Si         4.000      -1.415       4.707      -5.953
-     4  Si         4.000      -1.556       4.961      -6.075
-     5  C          4.000      -1.406       3.346      -7.294
-     6  C          4.000      -1.113       2.805      -7.026
-     7  C          4.000      -1.128       2.831      -7.038
-     8  C          4.000      -1.123       2.824      -7.035
+     1  Si         4.000       2.164      -1.350      -3.424
+     2  Si         4.000       2.164      -1.350      -3.424
+     3  Si         4.000       2.164      -1.350      -3.424
+     4  Si         4.000       2.164      -1.350      -3.424
+     5  C          4.000       1.986      -2.296      -5.079
+     6  C          4.000       1.986      -2.296      -5.079
+     7  C          4.000       1.986      -2.296      -5.079
+     8  C          4.000       1.986      -2.296      -5.079
 
 
 === Electric Field at Atoms ===
 
       1 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
-                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
                     (electronic)   =(   -0.00000   -0.00000   -0.00000 )
       2 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00000 )
-                    (electronic)   =(    0.00000    0.00001    0.00000 )
-      3 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
-                    (ion)          =(    0.00000   -0.00000   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      3 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
       4 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
-                    (ion)          =(   -0.00000    0.00001    0.00000 )
-                    (electronic)   =(    0.00000   -0.00001   -0.00000 )
-      5 C    Atomic Electric Field =(   -0.00000   -0.00002   -0.00002 )
-                    (ion)          =(    0.00000    0.00001    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00002   -0.00002 )
-      6 C    Atomic Electric Field =(    0.00001    0.00002   -0.00001 )
-                    (ion)          =(   -0.00000   -0.00001    0.00001 )
-                    (electronic)   =(    0.00001    0.00003   -0.00002 )
-      7 C    Atomic Electric Field =(    0.00000   -0.00002    0.00002 )
-                    (ion)          =(   -0.00000    0.00001   -0.00000 )
-                    (electronic)   =(    0.00000   -0.00002    0.00002 )
-      8 C    Atomic Electric Field =(   -0.00001    0.00002    0.00001 )
-                    (ion)          =(    0.00000   -0.00001   -0.00001 )
-                    (electronic)   =(   -0.00001    0.00002    0.00002 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      6 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      7 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      8 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -4063,90 +4069,95 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.497653E+00
-  main loop   :   0.621738E+00
-  epilogue    :   0.300486E+00
-  total       :   0.141988E+01
-  cputime/step:   0.124348E-01       (      50 evalulations,      22 linesearches)
+  prologue    :   0.193969E+00
+  main loop   :   0.467649E+01
+  epilogue    :   0.164033E+00
+  total       :   0.503449E+01
+  cputime/step:   0.885698E-02       (     528 evalulations,      82 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.142282E+01  0.284564E-01       100.0 %
-  i/o time                   :   0.383605E+00  0.767210E-02        27.0 %
-  FFTs                       :   0.157506E-01  0.315012E-03         1.1 %
-  dot products               :   0.606472E-01  0.121294E-02         4.3 %
-  geodesic                   :   0.120372E+00  0.240744E-02         8.5 %
-  ffm_dgemm                  :   0.141085E-01  0.282170E-03         1.0 %
-  fmf_dgemm                  :   0.955182E-01  0.191036E-02         6.7 %
-  m_diagonalize              :   0.228689E-02  0.457378E-04         0.2 %
-  exchange correlation       :   0.379124E-01  0.758247E-03         2.7 %
-  local pseudopotentials     :   0.929832E-04  0.185966E-05         0.0 %
-  non-local pseudopotentials :   0.108327E+00  0.216654E-02         7.6 %
-  hartree potentials         :   0.147052E-02  0.294105E-04         0.1 %
-  ion-ion interaction        :   0.132195E+00  0.264390E-02         9.3 %
-  structure factors          :   0.260576E-01  0.521152E-03         1.8 %
-  phase factors              :   0.181198E-04  0.362396E-06         0.0 %
-  masking and packing        :   0.320459E-01  0.640919E-03         2.3 %
-  queue fft                  :   0.158786E+00  0.317572E-02        11.2 %
-  queue fft (serial)         :   0.109522E+00  0.219044E-02         7.7 %
-  queue fft (message passing):   0.441207E-01  0.882414E-03         3.1 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:16 2013  <<<
+  total time                 :   0.504512E+01  0.955514E-02       100.0 %
+  i/o time                   :   0.193146E+00  0.365807E-03         3.8 %
+  FFTs                       :   0.270621E+00  0.512539E-03         5.4 %
+  dot products               :   0.465323E+00  0.881294E-03         9.2 %
+  geodesic                   :   0.502676E+00  0.952038E-03        10.0 %
+  ffm_dgemm                  :   0.188944E-01  0.357849E-04         0.4 %
+  fmf_dgemm                  :   0.110333E+00  0.208965E-03         2.2 %
+  mmm_dgemm                  :   0.429069E-02  0.812631E-05         0.1 %
+  m_diagonalize              :   0.134453E-01  0.254646E-04         0.3 %
+  exchange correlation       :   0.184393E+00  0.349230E-03         3.7 %
+  local pseudopotentials     :   0.501370E-04  0.949564E-07         0.0 %
+  non-local pseudopotentials :   0.343627E+00  0.650809E-03         6.8 %
+  hartree potentials         :   0.124692E-01  0.236158E-04         0.2 %
+  ion-ion interaction        :   0.576717E-01  0.109227E-03         1.1 %
+  structure factors          :   0.339591E-01  0.643164E-04         0.7 %
+  phase factors              :   0.173180E-04  0.327992E-07         0.0 %
+  masking and packing        :   0.797887E+00  0.151115E-02        15.8 %
+  queue fft                  :   0.293304E+01  0.555500E-02        58.1 %
+  queue fft (serial)         :   0.475966E+00  0.901451E-03         9.4 %
+  queue fft (message passing):   0.242148E+01  0.458614E-02        48.0 %
+  non-local psp FFM          :   0.254448E+00  0.481909E-03         5.0 %
+  non-local psp FMF          :   0.618237E-01  0.117090E-03         1.2 %
+  non-local psp FFM A        :   0.161881E-01  0.306592E-04         0.3 %
+  non-local psp FFM B        :   0.111363E+00  0.210914E-03         2.2 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:18 2023  <<<
  Line search: 
      step= 1.00 grad=-5.7D-04 hess= 2.4D-05 energy=    -38.354157 mode=restrict
- new step= 4.00                   predicted energy=    -38.355493
+ new step= 4.00                   predicted energy=    -38.355492
 
           --------
           Step   1
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 Si                  14.0000     4.12009422     4.12010522     4.12010321
-    2 Si                  14.0000     8.24018114     8.24011062     4.12008192
-    3 Si                  14.0000     0.00000393     4.12007952     8.24018463
-    4 Si                  14.0000     4.12009094     0.00007463     0.00000096
-    5 C                    6.0000     6.18006200     6.18007381     6.18018832
-    6 C                    6.0000     2.05998752     2.06010272     6.17998435
-    7 C                    6.0000     2.06014304     6.18005779     2.06000858
-    8 C                    6.0000     6.18017747     2.06013432     2.06019031
-
+    1 Si                  14.0000     4.12009125     4.12008949     4.12009764
+    2 Si                  14.0000     8.24017971     8.24017637     4.12008186
+    3 Si                  14.0000     0.00000068     4.12008954     8.24017740
+    4 Si                  14.0000     4.12008905     0.00000332     0.00000176
+    5 C                    6.0000     6.18013793     6.18014533     6.18013951
+    6 C                    6.0000     2.06003550     2.06003519     6.18012959
+    7 C                    6.0000     2.06005551     6.18012305     2.06004301
+    8 C                    6.0000     6.18013226     2.06005517     2.06004654
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
-      a1=<   8.240   0.000  -0.000 >
+ 
+      a1=<   8.240   0.000   0.000 >
       a2=<   0.000   8.240  -0.000 >
-      a3=<  -0.000  -0.000   8.240 >
+      a3=<   0.000  -0.000   8.240 >
       a=       8.240 b=      8.240 c=       8.240
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   559.5
-
+ 
       reciprocal lattice vectors in a.u.
-
-      b1=<   0.763  -0.000   0.000 >
+ 
+      b1=<   0.763  -0.000  -0.000 >
       b2=<  -0.000   0.763   0.000 >
-      b3=<   0.000   0.000   0.763 >
-
+      b3=<  -0.000   0.000   0.763 >
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -4157,13 +4168,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:16 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:18 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -4177,18 +4190,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -4204,7 +4210,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -4212,36 +4218,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.240   0.000  -0.000 >
+      lattice:    a1=<   8.240   0.000   0.000 >
                   a2=<   0.000   8.240  -0.000 >
-                  a3=<  -0.000  -0.000   8.240 >
-      reciprocal: b1=<   0.763  -0.000   0.000 >
+                  a3=<   0.000  -0.000   8.240 >
+      reciprocal: b1=<   0.763  -0.000  -0.000 >
                   b2=<  -0.000   0.763   0.000 >
-                  b3=<   0.000   0.000   0.763 >
+                  b3=<  -0.000   0.000   0.763 >
       lattice:    a=       8.240 b=      8.240 c=       8.240
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       559.5
 
-      density cutoff= 18.605  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.605  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.62  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.605  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.605  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.62  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.11179954)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -4252,107 +4258,121 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:16 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:18 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835548721E+02   -0.12319E-05    0.51170E-04
-      20   -0.3835548891E+02   -0.19774E-07    0.15616E-07
-      30   -0.3835548893E+02   -0.62147E-09    0.14249E-09
+      10   -0.3835548631E+02   -0.16022E-05    0.51989E-04
+      20   -0.3835548894E+02   -0.52156E-07    0.57158E-07
+      30   -0.3835548900E+02   -0.35527E-14    0.27707E-08
+      40   -0.3835548911E+02   -0.15099E-08    0.16933E-08
+     -  10 steepest descent iterations performed
+      50   -0.3835548916E+02   -0.71054E-14    0.17024E-08
+      60   -0.3835548916E+02   -0.14853E-09    0.72645E-09
+     -  10 steepest descent iterations performed
+      70   -0.3835548917E+02    0.35527E-14    0.21433E-09
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+      80   -0.3835548917E+02    0.00000E+00    0.79496E-11
+      90   -0.3835548917E+02   -0.41833E-10    0.32303E-09
+     -  10 steepest descent iterations performed
+     100   -0.3835548917E+02   -0.52189E-11    0.84528E-10
+     110   -0.3835548917E+02   -0.11486E-10    0.14720E-10
+     -  10 steepest descent iterations performed
+     120   -0.3835548917E+02   -0.14211E-13    0.51400E-11
+     130   -0.3835548917E+02   -0.26716E-11    0.68563E-11
+     -  10 steepest descent iterations performed
+     140   -0.3835548917E+02   -0.34639E-12    0.19066E-11
+     150   -0.3835548917E+02   -0.42100E-12    0.12688E-13
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:17 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:25 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835548893E+02 (   -0.47944E+01/ion)
- total orbital energy:   0.4776511680E+01 (    0.29853E+00/electron)
- hartree   energy    :   0.5056973963E+01 (    0.31606E+00/electron)
- exc-corr  energy    :  -0.1225324183E+02 (   -0.76583E+00/electron)
- ion-ion   energy    :  -0.4183826675E+02 (   -0.52298E+01/ion)
+ total     energy    :  -0.3835548917E+02 (   -0.47944E+01/ion)
+ total orbital energy:   0.4776540531E+01 (    0.29853E+00/electron)
+ hartree   energy    :   0.5056976725E+01 (    0.31606E+00/electron)
+ exc-corr  energy    :  -0.1225324957E+02 (   -0.76583E+00/electron)
+ ion-ion   energy    :  -0.4183829553E+02 (   -0.52298E+01/ion)
 
- kinetic (planewave) :   0.2406789606E+02 (    0.15042E+01/electron)
- V_local (planewave) :  -0.1599094481E+02 (   -0.99943E+00/electron)
- V_nl    (planewave) :   0.2602094429E+01 (    0.16263E+00/electron)
- V_Coul  (planewave) :   0.1011394793E+02 (    0.63212E+00/electron)
- V_xc.   (planewave) :  -0.1601648193E+02 (   -0.10010E+01/electron)
- Virial Coefficient  :  -0.8015401235E+00
+ kinetic (planewave) :   0.2406791849E+02 (    0.15042E+01/electron)
+ V_local (planewave) :  -0.1599093361E+02 (   -0.99943E+00/electron)
+ V_nl    (planewave) :   0.2602094321E+01 (    0.16263E+00/electron)
+ V_Coul  (planewave) :   0.1011395345E+02 (    0.63212E+00/electron)
+ V_xc.   (planewave) :  -0.1601649212E+02 (   -0.10010E+01/electron)
+ Virial Coefficient  :  -0.8015391097E+00
 
  orbital energies:
-     0.3583266E+00 (   9.751eV)
-     0.3583266E+00 (   9.751eV)
-     0.3583266E+00 (   9.751eV)
-     0.2349713E+00 (   6.394eV)
-     0.2349703E+00 (   6.394eV)
-     0.2349699E+00 (   6.394eV)
-     0.2349664E+00 (   6.394eV)
-     0.2349657E+00 (   6.394eV)
-     0.2349648E+00 (   6.394eV)
-     0.6053117E-01 (   1.647eV)
-     0.6052983E-01 (   1.647eV)
-     0.6052727E-01 (   1.647eV)
-    -0.2115844E-01 (  -0.576eV)
-    -0.2115845E-01 (  -0.576eV)
-    -0.2115846E-01 (  -0.576eV)
-    -0.2146454E+00 (  -5.841eV)
+     0.3583278E+00 (   9.751eV)
+     0.3583277E+00 (   9.751eV)
+     0.3583277E+00 (   9.751eV)
+     0.2349693E+00 (   6.394eV)
+     0.2349692E+00 (   6.394eV)
+     0.2349690E+00 (   6.394eV)
+     0.2349690E+00 (   6.394eV)
+     0.2349688E+00 (   6.394eV)
+     0.2349686E+00 (   6.394eV)
+     0.6053022E-01 (   1.647eV)
+     0.6053021E-01 (   1.647eV)
+     0.6053019E-01 (   1.647eV)
+    -0.2115754E-01 (  -0.576eV)
+    -0.2115756E-01 (  -0.576eV)
+    -0.2115759E-01 (  -0.576eV)
+    -0.2146449E+00 (  -5.841eV)
 
- Total PSPW energy   :  -0.3835548893E+02
+ Total PSPW energy     :  -0.3835548917E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0000,   -0.0000 )
-spin down   (   -0.0000,   -0.0000,   -0.0000 )
-     total  (   -0.0000,   -0.0000,   -0.0000 )
-ionic       (   -0.0000,   -0.0000,    0.0000 )
-crystal     (   -0.0000,   -0.0000,    0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0001 au,       0.0002 Debye
+spin up     (   -0.0000,    0.0000,   -0.0000 )
+spin down   (   -0.0000,    0.0000,   -0.0000 )
+     total  (   -0.0000,    0.0000,   -0.0000 )
+ionic       (    0.0000,    0.0000,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0001 au,       0.0002 Debye
+mu   =  (    0.0000,   -0.0000,    0.0000 ) au
+|mu| =     0.0000 au,       0.0001 Debye
 
 
-Translation force removed: (    0.00000    0.00000   -0.00000)
+Translation force removed: (   -0.00000    0.00000   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 Si   (   -0.00000   -0.00000   -0.00000 )
-        2 Si   (    0.00000    0.00001    0.00000 )
-        3 Si   (   -0.00000    0.00000    0.00000 )
-        4 Si   (    0.00000   -0.00001   -0.00000 )
-        5 C    (    0.00002    0.00003   -0.00001 )
-        6 C    (    0.00001   -0.00002    0.00005 )
-        7 C    (   -0.00003    0.00003    0.00001 )
-        8 C    (   -0.00001   -0.00003   -0.00005 )
-        C.O.M. (    0.00000    0.00000    0.00000 )
+        1 Si   (   -0.000000    0.000000   -0.000001 )
+        2 Si   (    0.000000    0.000000    0.000001 )
+        3 Si   (   -0.000000    0.000000    0.000000 )
+        4 Si   (    0.000000   -0.000000   -0.000000 )
+        5 C    (   -0.000001   -0.000002   -0.000001 )
+        6 C    (    0.000002    0.000002    0.000001 )
+        7 C    (   -0.000002    0.000003    0.000000 )
+        8 C    (    0.000001   -0.000002   -0.000000 )
+        C.O.M. (   -0.000000   -0.000000    0.000000 )
           ===============================================
-          |F|       =   0.101017E-03
-          |F|/nion  =   0.126271E-04
-          max|Fatom|=   0.580543E-04 (   0.003eV/Angstrom)
+          |F|       =   0.634688E-05
+          |F|/nion  =   0.793360E-06
+          max|Fatom|=   0.362039E-05 (   0.000eV/Angstrom)
 
 
- pseudopotential is not correctly formatted:Si.vpp2                                           
-
+ pseudopotential is not correctly formatted:
+ Si.vpp2                                           
+ 
  Outputing formatted_stress_filename: ./Si.vpp2
- pseudopotential is not correctly formatted:C.vpp2                                            
-
+ pseudopotential is not correctly formatted:
+ C.vpp2                                            
+ 
  Outputing formatted_stress_filename: ./C.vpp2
 
 
@@ -4362,69 +4382,71 @@ Translation force removed: (    0.00000    0.00000   -0.00000)
 
 
           ============= total gradient ==============
-      S =  (    0.01341    0.00000   -0.00000 )
-           (    0.00000    0.01341   -0.00000 )
-           (   -0.00000   -0.00000    0.01341 )
+      S =  (    0.01340    0.00000    0.00000 )
+           (    0.00000    0.01340   -0.00000 )
+           (    0.00000   -0.00000    0.01340 )
           ===================================================
-          |S|      = 0.23220E-01
+          |S|      = 0.23218E-01
           pressure = 0.134E-01 au
                    = 0.394E+01 Mbar
                    = 0.394E+03 GPa
                    = 0.389E+07 atm
 
-
-       dE/da     =     0.01341
-       dE/db     =     0.01341
-       dE/dc     =     0.01341
+ 
+       dE/da     =     0.01340
+       dE/db     =     0.01340
+       dE/dc     =     0.01340
        dE/dalpha =     0.00000
-       dE/dbeta  =     0.00000
+       dE/dbeta  =    -0.00000
        dE/dgamma =    -0.00000
-
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+ 
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.180257     -2.180252     -2.180253
-Si           -0.000002     -0.000040      2.180253
-Si            0.000002      2.180251     -0.000000
-Si            2.180257      0.000039      0.000001
-C            -1.090170     -1.090164     -1.090103
-C             1.090098      1.090159     -1.090211
-C             1.090180     -1.090172      1.090109
-C            -1.090109      1.090176      1.090206
+ 
+                        8
+ 
+Si           -2.180256      2.180257     -2.180253
+Si           -0.000000     -0.000002      2.180253
+Si            0.000000     -2.180257     -0.000001
+Si            2.180256      0.000002      0.000001
+C            -1.090127     -1.090123     -1.090126
+C             1.090123      1.090123     -1.090131
+C             1.090134     -1.090135      1.090128
+C            -1.090130      1.090134      1.090129
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -4442,35 +4464,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01368    0.08108   -0.06857    0.04900
+ 1   Si     1    0.01369   -0.00709    0.08150    0.08364
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01369    0.08106   -0.06862    0.04904
+ 2   Si     1    0.01369   -0.00708    0.08150    0.08364
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01369    0.08104   -0.06870    0.04900
+ 3   Si     1    0.01369   -0.00708    0.08150    0.08364
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01370    0.08109   -0.06869    0.04905
+ 4   Si     1    0.01369   -0.00709    0.08150    0.08364
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23633   -0.33686    0.28524   -0.20370
+ 5   C      1    0.23631    0.02944   -0.33864   -0.34752
                             s
- 6   C      0    0.00000    0.00003
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23629   -0.33683    0.28522   -0.20368
+ 6   C      1    0.23631    0.02945   -0.33864   -0.34752
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23631   -0.33685    0.28522   -0.20368
+ 7   C      1    0.23631    0.02945   -0.33864   -0.34752
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23631   -0.33685    0.28521   -0.20370
+ 8   C      1    0.23631    0.02944   -0.33864   -0.34752
 
 
 === DISTRIBUTION ===
@@ -4492,37 +4514,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01367    0.00323   -0.06542   -0.09687
+ 1   Si     1    0.01369    0.11668    0.00846    0.00165
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01369    0.00317   -0.06544   -0.09696
+ 2   Si     1    0.01369    0.11668    0.00845    0.00165
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01368    0.00315   -0.06547   -0.09689
+ 3   Si     1    0.01369    0.11668    0.00845    0.00164
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01370    0.00322   -0.06547   -0.09698
+ 4   Si     1    0.01369    0.11668    0.00845    0.00166
                             s
- 5   C      0    0.00000    0.00004
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23630   -0.01325    0.27193    0.40272
+ 5   C      1    0.23631   -0.48480   -0.03512   -0.00685
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23630   -0.01328    0.27193    0.40272
+ 6   C      1    0.23631   -0.48480   -0.03512   -0.00685
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23633   -0.01328    0.27196    0.40273
+ 7   C      1    0.23631   -0.48480   -0.03512   -0.00685
                             s
- 8   C      0    0.00000   -0.00003
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23632   -0.01323    0.27195    0.40272
+ 8   C      1    0.23631   -0.48480   -0.03512   -0.00685
 
 
 === DISTRIBUTION ===
@@ -4544,37 +4566,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01368    0.08423    0.06851   -0.04346
+ 1   Si     1    0.01369    0.00489   -0.08351    0.08179
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01369    0.08432    0.06850   -0.04349
+ 2   Si     1    0.01369    0.00490   -0.08351    0.08179
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01369    0.08433    0.06848   -0.04347
+ 3   Si     1    0.01369    0.00490   -0.08351    0.08179
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01369    0.08428    0.06852   -0.04349
+ 4   Si     1    0.01369    0.00489   -0.08351    0.08179
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23630   -0.35023   -0.28462    0.18066
+ 5   C      1    0.23631   -0.02033    0.34699   -0.33985
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23634   -0.35026   -0.28463    0.18068
+ 6   C      1    0.23631   -0.02033    0.34699   -0.33985
                             s
- 7   C      0    0.00000    0.00003
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23630   -0.35024   -0.28460    0.18065
+ 7   C      1    0.23631   -0.02033    0.34699   -0.33985
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23631   -0.35024   -0.28462    0.18064
+ 8   C      1    0.23631   -0.02033    0.34699   -0.33985
 
 
 === DISTRIBUTION ===
@@ -4598,41 +4620,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.06226    0.23247    0.09056    0.00383
+ 1   Si     1    0.06578   -0.18445    0.06774   -0.16483
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.02747    0.13695   -0.09054   -0.02282
+ 2   Si     1    0.14074    0.26499   -0.06774   -0.25677
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.14010   -0.13692    0.34834   -0.00383
+ 3   Si     1    0.09832   -0.26499   -0.03049    0.16483
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17590   -0.23247   -0.34833    0.02282
+ 4   Si     1    0.10089    0.18445    0.03049    0.25678
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.07460   -0.25410   -0.07395   -0.06754
+ 5   C      1    0.11260    0.23258    0.21633   -0.10818
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.22627    0.27706    0.07393   -0.37953
+ 6   C      1    0.12401    0.27767   -0.21633    0.01071
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.08307   -0.27708   -0.04169    0.06754
+ 7   C      1    0.19613   -0.27767    0.32761    0.10818
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.21033    0.25408    0.04167    0.37953
+ 8   C      1    0.16154   -0.23258   -0.32761   -0.01071
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0623     2(Si  )   0.0275     3(Si  )   0.1401     4(Si  )   0.1759
-     5(C   )   0.0746     6(C   )   0.2263     7(C   )   0.0831     8(C   )   0.2103
+     1(Si  )   0.0658     2(Si  )   0.1407     3(Si  )   0.0983     4(Si  )   0.1009
+     5(C   )   0.1126     6(C   )   0.1240     7(C   )   0.1961     8(C   )   0.1615
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -4650,41 +4672,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.02170   -0.07058    0.12925   -0.00318
+ 1   Si     1    0.14527    0.25704    0.12844    0.25040
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.18802    0.22948   -0.12926   -0.34446
+ 2   Si     1    0.06672    0.16805   -0.12844   -0.14826
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.06252   -0.22949   -0.09923    0.00318
+ 3   Si     1    0.09832   -0.16805    0.08586   -0.25040
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.13348    0.07057    0.09925    0.34446
+ 4   Si     1    0.09542   -0.25704   -0.08586    0.14826
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.09252    0.19221   -0.02495   -0.23441
+ 5   C      1    0.20384   -0.19149   -0.29509   -0.28300
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.05462    0.22853    0.02494    0.04210
+ 6   C      1    0.14526    0.06787    0.29509   -0.23147
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.25780   -0.22852    0.38809    0.23444
+ 7   C      1    0.11981   -0.06787    0.18739    0.28300
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18933   -0.19220   -0.38810   -0.04212
+ 8   C      1    0.12536    0.19149   -0.18739    0.23147
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0217     2(Si  )   0.1880     3(Si  )   0.0625     4(Si  )   0.1335
-     5(C   )   0.0925     6(C   )   0.0546     7(C   )   0.2578     8(C   )   0.1893
+     1(Si  )   0.1453     2(Si  )   0.0667     3(Si  )   0.0983     4(Si  )   0.0954
+     5(C   )   0.2038     6(C   )   0.1453     7(C   )   0.1198     8(C   )   0.1254
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -4700,43 +4722,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.04168   -0.05905    0.19542   -0.00266
+ 1   Si     1    0.07217    0.06376   -0.23579   -0.11185
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.19020    0.26271   -0.19543    0.28807
+ 2   Si     1    0.06164    0.00040    0.23579   -0.07772
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.07820   -0.26272   -0.09576    0.00266
+ 3   Si     1    0.13716   -0.00040    0.35306    0.11185
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.09565    0.05904    0.09578   -0.28807
+ 4   Si     1    0.13475   -0.06376   -0.35306    0.07772
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.28134   -0.23301    0.37063   -0.29947
+ 5   C      1    0.10304    0.04376   -0.01768    0.31750
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.15282   -0.11240   -0.37065    0.05297
+ 6   C      1    0.19093    0.18567    0.01768   -0.39515
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.10266    0.11241    0.01877    0.29945
+ 7   C      1    0.13876   -0.18567   -0.05899   -0.31750
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.05746    0.23302   -0.01878   -0.05296
+ 8   C      1    0.16154   -0.04376    0.05899    0.39515
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0417     2(Si  )   0.1902     3(Si  )   0.0782     4(Si  )   0.0956
-     5(C   )   0.2813     6(C   )   0.1528     7(C   )   0.1027     8(C   )   0.0575
+     1(Si  )   0.0722     2(Si  )   0.0616     3(Si  )   0.1372     4(Si  )   0.1348
+     5(C   )   0.1030     6(C   )   0.1909     7(C   )   0.1388     8(C   )   0.1615
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -4754,41 +4776,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.16872    0.25769    0.08356    0.30876
+ 1   Si     1    0.12660   -0.02504    0.33176   -0.12612
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01005   -0.05456   -0.08353   -0.00985
+ 2   Si     1    0.13695    0.00372   -0.33176    0.16392
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.12938    0.05455   -0.17629   -0.30875
+ 3   Si     1    0.06530   -0.00372    0.22222    0.12612
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.09757   -0.25769    0.17628    0.00986
+ 4   Si     1    0.07688    0.02503   -0.22222   -0.16392
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23979   -0.12476   -0.38175   -0.28016
+ 5   C      1    0.16830   -0.35811    0.19291   -0.05339
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.20307   -0.23700    0.38175    0.03431
+ 6   C      1    0.14105    0.31235   -0.19291    0.07919
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.13466    0.23699    0.00385    0.28015
+ 7   C      1    0.12541   -0.31236   -0.15811    0.05339
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.01675    0.12475   -0.00385   -0.03431
+ 8   C      1    0.15951    0.35811    0.15811   -0.07919
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1687     2(Si  )   0.0101     3(Si  )   0.1294     4(Si  )   0.0976
-     5(C   )   0.2398     6(C   )   0.2031     7(C   )   0.1347     8(C   )   0.0168
+     1(Si  )   0.1266     2(Si  )   0.1370     3(Si  )   0.0653     4(Si  )   0.0769
+     5(C   )   0.1683     6(C   )   0.1410     7(C   )   0.1254     8(C   )   0.1595
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -4806,41 +4828,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17354    0.23170    0.11738   -0.32570
+ 1   Si     1    0.09075    0.22036   -0.08363   -0.18761
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.02048   -0.08113   -0.11736   -0.01115
+ 2   Si     1    0.10686    0.24212    0.08363    0.20308
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.13528    0.08113   -0.15040    0.32569
+ 3   Si     1    0.10607   -0.24212   -0.11065    0.18762
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.07643   -0.23170    0.15039    0.01115
+ 4   Si     1    0.10205   -0.22036    0.11066   -0.20309
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.11417    0.22382    0.00104   -0.25314
+ 5   C      1    0.16175    0.10820    0.24959   -0.29622
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.03883    0.18385   -0.00104    0.07092
+ 6   C      1    0.14784   -0.12693   -0.24959   -0.26351
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.24202   -0.18385   -0.37965    0.25315
+ 7   C      1    0.15370    0.12693   -0.22325    0.29621
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.19925   -0.22382    0.37964   -0.07091
+ 8   C      1    0.13099   -0.10820    0.22325    0.26351
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1735     2(Si  )   0.0205     3(Si  )   0.1353     4(Si  )   0.0764
-     5(C   )   0.1142     6(C   )   0.0388     7(C   )   0.2420     8(C   )   0.1993
+     1(Si  )   0.0908     2(Si  )   0.1069     3(Si  )   0.1061     4(Si  )   0.1020
+     5(C   )   0.1617     6(C   )   0.1478     7(C   )   0.1537     8(C   )   0.1310
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -4852,47 +4874,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13404E+01 E= 0.23496E+00 (   6.394eV)
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13404E+01 E= 0.23497E+00 (   6.394eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.14071   -0.14237    0.34498    0.03773
+ 1   Si     1    0.10802    0.22253    0.09549   -0.22221
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17236   -0.22993   -0.34497   -0.02196
+ 2   Si     1    0.09568   -0.21392   -0.09549   -0.20198
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.06310    0.22994    0.09386   -0.03773
+ 3   Si     1    0.10343    0.21393   -0.09103    0.22221
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.02955    0.14234   -0.09386    0.02196
+ 4   Si     1    0.09860   -0.22253    0.09103    0.20198
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.08899   -0.27509   -0.08912    0.07333
+ 5   C      1    0.14189    0.25399   -0.25187   -0.11808
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.21580    0.25602    0.08911    0.37724
+ 6   C      1    0.14231    0.25939    0.25187    0.10766
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.07120   -0.25601   -0.01688   -0.07333
+ 7   C      1    0.15760   -0.25939   -0.27636    0.11808
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.21828    0.27510    0.01687   -0.37724
+ 8   C      1    0.15248   -0.25399    0.27636   -0.10766
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1407     2(Si  )   0.1724     3(Si  )   0.0631     4(Si  )   0.0296
-     5(C   )   0.0890     6(C   )   0.2158     7(C   )   0.0712     8(C   )   0.2183
+     1(Si  )   0.1080     2(Si  )   0.0957     3(Si  )   0.1034     4(Si  )   0.0986
+     5(C   )   0.1419     6(C   )   0.1423     7(C   )   0.1576     8(C   )   0.1525
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -4904,98 +4926,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18328E+01 E= 0.60531E-01 (   1.647eV)
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18328E+01 E= 0.60530E-01 (   1.647eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00208    0.04564
+ 1   Si     0    0.00016   -0.01274
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00003
+ 1   Si     1    0.00000    0.00000   -0.00001    0.00000
                             s
- 2   Si     0    0.06423    0.25344
+ 2   Si     0    0.16343   -0.40426
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000    0.00004
+ 2   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 3   Si     0    0.01644    0.12822
+ 3   Si     0    0.08677    0.29457
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00004
+ 3   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 4   Si     0    0.18260   -0.42731
+ 4   Si     0    0.01499    0.12242
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000    0.00001
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.18367   -0.31753    0.24883    0.14466
-                            s
- 6   C      0    0.00000    0.00000
-                            px         pz         py
- 6   C      1    0.18366    0.31752    0.24883   -0.14464
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.18367    0.31753   -0.24883    0.14466
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.18366   -0.31752   -0.24882   -0.14464
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0021     2(Si  )   0.0642     3(Si  )   0.0164     4(Si  )   0.1826
-     5(C   )   0.1837     6(C   )   0.1837     7(C   )   0.1837     8(C   )   0.1837
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2654    0.7346    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18328E+01 E= 0.60530E-01 (   1.647eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00187    0.04325
-                            px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00002
-                            s
- 2   Si     0    0.11425   -0.33800
-                            px         pz         py
- 2   Si     1    0.00000   -0.00000    0.00000    0.00002
-                            s
- 3   Si     0    0.14241    0.37737
-                            px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00001
-                            s
- 4   Si     0    0.00683   -0.08262
-                            px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00004
+ 4   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18366   -0.03276   -0.24522    0.34993
+ 5   C      1    0.18366    0.09126   -0.34692    0.23448
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18367    0.03274   -0.24523   -0.34994
+ 6   C      1    0.18366   -0.09126   -0.34692   -0.23448
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18366    0.03276    0.24522    0.34993
+ 7   C      1    0.18366   -0.09125    0.34692    0.23448
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18367   -0.03274    0.24523   -0.34994
+ 8   C      1    0.18366    0.09125    0.34692   -0.23448
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0019     2(Si  )   0.1142     3(Si  )   0.1424     4(Si  )   0.0068
+     1(Si  )   0.0002     2(Si  )   0.1634     3(Si  )   0.0868     4(Si  )   0.0150
      5(C   )   0.1837     6(C   )   0.1837     7(C   )   0.1837     8(C   )   0.1837
 
 
@@ -5008,46 +4978,98 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18328E+01 E= 0.60527E-01 (   1.647eV)
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18328E+01 E= 0.60530E-01 (   1.647eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19505    0.44165
+ 1   Si     0    0.07657   -0.27672
                             px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00000
+ 1   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 2   Si     0    0.02054   -0.14330
+ 2   Si     0    0.00046    0.02151
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00001    0.00002
+ 2   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 3   Si     0    0.04016   -0.20041
+ 3   Si     0    0.02294   -0.15145
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.00959   -0.09795
+ 4   Si     0    0.16537    0.40666
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00001
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18366    0.28594    0.24822    0.20070
+ 5   C      1    0.18366    0.10811   -0.21232   -0.35622
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18366   -0.28595    0.24822   -0.20071
+ 6   C      1    0.18366   -0.10811   -0.21232    0.35622
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18366   -0.28594   -0.24822    0.20071
+ 7   C      1    0.18366   -0.10811    0.21232   -0.35622
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18367    0.28595   -0.24822   -0.20071
+ 8   C      1    0.18366    0.10811    0.21232    0.35622
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1951     2(Si  )   0.0205     3(Si  )   0.0402     4(Si  )   0.0096
+     1(Si  )   0.0766     2(Si  )   0.0005     3(Si  )   0.0229     4(Si  )   0.1654
+     5(C   )   0.1837     6(C   )   0.1837     7(C   )   0.1837     8(C   )   0.1837
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2653    0.7347    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18328E+01 E= 0.60530E-01 (   1.647eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.12228   -0.34968
+                            px         pz         py
+ 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 2   Si     0    0.03512    0.18741
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 3   Si     0    0.08930    0.29883
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 4   Si     0    0.01865   -0.13656
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18366   -0.40453   -0.13500   -0.04230
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18366    0.40453   -0.13500    0.04230
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.18366    0.40453    0.13500   -0.04230
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.18366   -0.40453    0.13500    0.04230
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1223     2(Si  )   0.0351     3(Si  )   0.0893     4(Si  )   0.0186
      5(C   )   0.1837     6(C   )   0.1837     7(C   )   0.1837     8(C   )   0.1837
 
 
@@ -5064,43 +5086,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17204   -0.28129   -0.28165   -0.11655
+ 1   Si     1    0.17203    0.24812    0.15846   -0.29216
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17203    0.28129   -0.28164    0.11655
+ 2   Si     1    0.17203   -0.24812    0.15846    0.29216
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17203    0.28129    0.28164   -0.11655
+ 3   Si     1    0.17203   -0.24812   -0.15846   -0.29216
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17203   -0.28129    0.28164    0.11655
+ 4   Si     1    0.17203    0.24812   -0.15846    0.29216
                             s
- 5   C      0    0.20925    0.45744
+ 5   C      0    0.00593   -0.07703
                             px         pz         py
- 5   C      1    0.00000   -0.00001    0.00000   -0.00001
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.00612   -0.07823
+ 6   C      0    0.01859   -0.13633
                             px         pz         py
- 6   C      1    0.00000    0.00000   -0.00002   -0.00000
+ 6   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 7   C      0    0.09031   -0.30052
+ 7   C      0    0.22128    0.47041
                             px         pz         py
- 7   C      1    0.00000   -0.00002    0.00001   -0.00000
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 8   C      0    0.00619   -0.07870
+ 8   C      0    0.06608   -0.25705
                             px         pz         py
- 8   C      1    0.00000    0.00001   -0.00001   -0.00000
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1720     2(Si  )   0.1720     3(Si  )   0.1720     4(Si  )   0.1720
-     5(C   )   0.2093     6(C   )   0.0061     7(C   )   0.0903     8(C   )   0.0062
+     5(C   )   0.0059     6(C   )   0.0186     7(C   )   0.2213     8(C   )   0.0661
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -5118,41 +5140,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17203   -0.13662   -0.02527    0.39081
+ 1   Si     1    0.17203   -0.02404    0.37219    0.18145
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17203    0.13662   -0.02527   -0.39080
+ 2   Si     1    0.17203    0.02404    0.37219   -0.18145
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17203    0.13662    0.02527    0.39080
+ 3   Si     1    0.17203    0.02404   -0.37219    0.18145
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17203   -0.13662    0.02527   -0.39080
+ 4   Si     1    0.17203   -0.02404   -0.37219   -0.18145
                             s
- 5   C      0    0.02375   -0.15411
+ 5   C      0    0.12712   -0.35654
                             px         pz         py
- 5   C      1    0.00000   -0.00001    0.00002    0.00001
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.03539    0.18813
+ 6   C      0    0.02091   -0.14460
                             px         pz         py
- 6   C      1    0.00000    0.00001    0.00001    0.00001
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.13845   -0.37209
+ 7   C      0    0.01260    0.11223
                             px         pz         py
- 7   C      1    0.00000    0.00000   -0.00001    0.00002
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.11428    0.33806
+ 8   C      0    0.15125    0.38891
                             px         pz         py
- 8   C      1    0.00000   -0.00001   -0.00001    0.00002
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1720     2(Si  )   0.1720     3(Si  )   0.1720     4(Si  )   0.1720
-     5(C   )   0.0237     6(C   )   0.0354     7(C   )   0.1384     8(C   )   0.1143
+     5(C   )   0.1271     6(C   )   0.0209     7(C   )   0.0126     8(C   )   0.1513
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -5170,41 +5192,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17203    0.27248   -0.30343    0.07563
+ 1   Si     1    0.17203    0.33150   -0.09161    0.23184
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17203   -0.27247   -0.30343   -0.07563
+ 2   Si     1    0.17203   -0.33150   -0.09161   -0.23184
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17203   -0.27247    0.30343    0.07563
+ 3   Si     1    0.17203   -0.33150    0.09161    0.23184
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17203    0.27247    0.30343   -0.07563
+ 4   Si     1    0.17203    0.33150    0.09161   -0.23184
                             s
- 5   C      0    0.00090   -0.03008
+ 5   C      0    0.10085   -0.31757
                             px         pz         py
- 5   C      1    0.00000    0.00000    0.00001    0.00000
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 6   C      0    0.19239    0.43863
+ 6   C      0    0.19441    0.44092
                             px         pz         py
- 6   C      1    0.00000   -0.00001   -0.00003    0.00001
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.00515   -0.07176
+ 7   C      0    0.00003    0.00542
                             px         pz         py
- 7   C      1    0.00000    0.00001   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.11343   -0.33679
+ 8   C      0    0.01658   -0.12877
                             px         pz         py
- 8   C      1    0.00000   -0.00001   -0.00003    0.00000
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1720     2(Si  )   0.1720     3(Si  )   0.1720     4(Si  )   0.1720
-     5(C   )   0.0009     6(C   )   0.1924     7(C   )   0.0051     8(C   )   0.1134
+     5(C   )   0.1009     6(C   )   0.1944     7(C   )   0.0000     8(C   )   0.0166
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -5216,29 +5238,29 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  16***  SPIN=BOTH    SUM= 0.34962E+01 E=-0.21465E+00 (  -5.841eV)
+*** ORBITAL=  16***  SPIN=BOTH    SUM= 0.34962E+01 E=-0.21464E+00 (  -5.841eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.15174   -0.38954
+ 1   Si     0    0.15174   -0.38953
                             px         pz         py
  1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.15173   -0.38953
+ 2   Si     0    0.15174   -0.38953
                             px         pz         py
  2   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
  3   Si     0    0.15174   -0.38953
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.15173   -0.38953
+ 4   Si     0    0.15174   -0.38953
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
  5   C      0    0.09826   -0.31347
                             px         pz         py
- 5   C      1    0.00000    0.00000   -0.00000   -0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  6   C      0    0.09826   -0.31347
                             px         pz         py
@@ -5246,11 +5268,11 @@ NO  ATOM  L  POPULATION
                             s
  7   C      0    0.09826   -0.31347
                             px         pz         py
- 7   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 7   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
  8   C      0    0.09826   -0.31347
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00000
 
 
 === DISTRIBUTION ===
@@ -5263,30 +5285,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51648    0.35074    1.16574
- 1   Si     DOWN    1.51648    0.35074    1.16574
- 2   Si     UP      1.51650    0.35075    1.16575
- 2   Si     DOWN    1.51650    0.35075    1.16575
+ 1   Si     UP      1.51649    0.35075    1.16575
+ 1   Si     DOWN    1.51649    0.35075    1.16575
+ 2   Si     UP      1.51649    0.35075    1.16575
+ 2   Si     DOWN    1.51649    0.35075    1.16575
  3   Si     UP      1.51649    0.35075    1.16575
  3   Si     DOWN    1.51649    0.35075    1.16575
- 4   Si     UP      1.51650    0.35075    1.16575
- 4   Si     DOWN    1.51650    0.35075    1.16575
- 5   C      UP      2.48351    0.33217    2.15133
- 5   C      DOWN    2.48351    0.33217    2.15133
- 6   C      UP      2.48351    0.33217    2.15133
- 6   C      DOWN    2.48351    0.33217    2.15133
- 7   C      UP      2.48351    0.33217    2.15133
- 7   C      DOWN    2.48351    0.33217    2.15133
- 8   C      UP      2.48351    0.33217    2.15133
- 8   C      DOWN    2.48351    0.33217    2.15133
+ 4   Si     UP      1.51649    0.35075    1.16575
+ 4   Si     DOWN    1.51649    0.35075    1.16575
+ 5   C      UP      2.48351    0.33217    2.15134
+ 5   C      DOWN    2.48351    0.33217    2.15134
+ 6   C      UP      2.48351    0.33217    2.15134
+ 6   C      DOWN    2.48351    0.33217    2.15134
+ 7   C      UP      2.48351    0.33217    2.15134
+ 7   C      DOWN    2.48351    0.33217    2.15134
+ 8   C      UP      2.48351    0.33217    2.15134
+ 8   C      DOWN    2.48351    0.33217    2.15134
 
 
 
@@ -5296,7 +5318,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       17.07%      82.93%       0.00%       0.00% 
   UP       17.07%      82.93%       0.00%       0.00% 
  TOTAL     17.07%      82.93%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -5305,72 +5327,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.647       4.000       1.353
-     2  Si        -2.647       4.000       1.353
-     3  Si        -2.652       4.000       1.348
-     4  Si        -2.646       4.000       1.354
-     5  C         -5.357       4.000      -1.357
-     6  C         -5.351       4.000      -1.351
-     7  C         -5.351       4.000      -1.351
-     8  C         -5.351       4.000      -1.351
-     Total Q     -32.000      32.000      -0.000
-
-
+     1  Si        -2.604       4.000       1.396
+     2  Si        -2.604       4.000       1.396
+     3  Si        -2.604       4.000       1.396
+     4  Si        -2.604       4.000       1.396
+     5  C         -5.396       4.000      -1.396
+     6  C         -5.396       4.000      -1.396
+     7  C         -5.396       4.000      -1.396
+     8  C         -5.396       4.000      -1.396
+     Total Q     -32.000      32.000       0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -1.449       4.736      -5.934
-     2  Si         4.000      -1.447       4.733      -5.932
-     3  Si         4.000      -1.540       4.900      -6.012
-     4  Si         4.000      -1.435       4.711      -5.922
-     5  C          4.000      -1.069       2.754      -7.042
-     6  C          4.000      -0.982       2.597      -6.965
-     7  C          4.000      -0.983       2.598      -6.966
-     8  C          4.000      -0.982       2.596      -6.965
+     1  Si         4.000       2.159      -1.356      -3.407
+     2  Si         4.000       2.159      -1.356      -3.407
+     3  Si         4.000       2.159      -1.356      -3.407
+     4  Si         4.000       2.159      -1.356      -3.407
+     5  C          4.000       1.985      -2.309      -5.073
+     6  C          4.000       1.985      -2.309      -5.073
+     7  C          4.000       1.985      -2.309      -5.073
+     8  C          4.000       1.985      -2.309      -5.073
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
-                    (ion)          =(    0.00000    0.00001    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00001   -0.00001 )
-      2 Si   Atomic Electric Field =(    0.00000    0.00001    0.00000 )
-                    (ion)          =(   -0.00000   -0.00004   -0.00000 )
-                    (electronic)   =(    0.00000    0.00005    0.00001 )
-      3 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
-                    (ion)          =(    0.00000   -0.00001   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00001    0.00000 )
-      4 Si   Atomic Electric Field =(    0.00000   -0.00001   -0.00000 )
-                    (ion)          =(   -0.00000    0.00004    0.00000 )
-                    (electronic)   =(    0.00000   -0.00005   -0.00000 )
-      5 C    Atomic Electric Field =(   -0.00002   -0.00004   -0.00001 )
-                    (ion)          =(    0.00001    0.00003    0.00002 )
-                    (electronic)   =(   -0.00003   -0.00007   -0.00003 )
-      6 C    Atomic Electric Field =(   -0.00000    0.00004   -0.00005 )
-                    (ion)          =(   -0.00000   -0.00003    0.00002 )
-                    (electronic)   =(    0.00000    0.00006   -0.00007 )
-      7 C    Atomic Electric Field =(    0.00002   -0.00004    0.00001 )
-                    (ion)          =(   -0.00001    0.00003   -0.00002 )
-                    (electronic)   =(    0.00003   -0.00007    0.00003 )
-      8 C    Atomic Electric Field =(   -0.00000    0.00004    0.00005 )
-                    (ion)          =(    0.00000   -0.00003   -0.00002 )
-                    (electronic)   =(   -0.00001    0.00007    0.00007 )
+      1 Si   Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00000   -0.00001 )
+      2 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00001 )
+      3 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
+      4 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      5 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      6 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      7 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      8 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -5378,46 +5400,51 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.479795E+00
-  main loop   :   0.112301E+01
-  epilogue    :   0.412471E+00
-  total       :   0.201528E+01
-  cputime/step:   0.193623E-01       (      58 evalulations,      26 linesearches)
+  prologue    :   0.151334E+00
+  main loop   :   0.698643E+01
+  epilogue    :   0.161664E+00
+  total       :   0.729943E+01
+  cputime/step:   0.706414E-02       (     989 evalulations,     141 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.202342E+01  0.348866E-01       100.0 %
-  i/o time                   :   0.386732E+00  0.666779E-02        19.1 %
-  FFTs                       :   0.151498E-01  0.261203E-03         0.7 %
-  dot products               :   0.655644E-01  0.113042E-02         3.2 %
-  geodesic                   :   0.112698E+00  0.194306E-02         5.6 %
-  ffm_dgemm                  :   0.132840E-01  0.229035E-03         0.7 %
-  fmf_dgemm                  :   0.901959E-01  0.155510E-02         4.5 %
-  m_diagonalize              :   0.229499E-02  0.395688E-04         0.1 %
-  exchange correlation       :   0.371361E-01  0.640277E-03         1.8 %
-  local pseudopotentials     :   0.740290E-03  0.127636E-04         0.0 %
-  non-local pseudopotentials :   0.115304E+00  0.198801E-02         5.7 %
-  hartree potentials         :   0.138753E-02  0.239229E-04         0.1 %
-  ion-ion interaction        :   0.279552E+00  0.481987E-02        13.8 %
-  structure factors          :   0.262034E-01  0.451783E-03         1.3 %
-  phase factors              :   0.181188E-04  0.312393E-06         0.0 %
-  masking and packing        :   0.318581E-01  0.549278E-03         1.6 %
-  queue fft                  :   0.148987E+00  0.256874E-02         7.4 %
-  queue fft (serial)         :   0.102060E+00  0.175966E-02         5.0 %
-  queue fft (message passing):   0.420807E-01  0.725529E-03         2.1 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:18 2013  <<<
+  total time                 :   0.730149E+01  0.738270E-02       100.0 %
+  i/o time                   :   0.140235E+00  0.141794E-03         1.9 %
+  FFTs                       :   0.360421E+00  0.364430E-03         4.9 %
+  dot products               :   0.653194E+00  0.660459E-03         8.9 %
+  geodesic                   :   0.730683E+00  0.738810E-03        10.0 %
+  ffm_dgemm                  :   0.322518E-01  0.326105E-04         0.4 %
+  fmf_dgemm                  :   0.168057E+00  0.169926E-03         2.3 %
+  mmm_dgemm                  :   0.668930E-02  0.676370E-05         0.1 %
+  m_diagonalize              :   0.114406E-01  0.115679E-04         0.2 %
+  exchange correlation       :   0.302759E+00  0.306127E-03         4.1 %
+  local pseudopotentials     :   0.492714E-03  0.498194E-06         0.0 %
+  non-local pseudopotentials :   0.488634E+00  0.494069E-03         6.7 %
+  hartree potentials         :   0.183077E-01  0.185114E-04         0.3 %
+  ion-ion interaction        :   0.814929E-01  0.823993E-04         1.1 %
+  structure factors          :   0.467166E-01  0.472362E-04         0.6 %
+  phase factors              :   0.176290E-04  0.178251E-07         0.0 %
+  masking and packing        :   0.117408E+01  0.118714E-02        16.1 %
+  queue fft                  :   0.438956E+01  0.443838E-02        60.1 %
+  queue fft (serial)         :   0.850206E+00  0.859663E-03        11.6 %
+  queue fft (message passing):   0.348859E+01  0.352739E-02        47.8 %
+  non-local psp FFM          :   0.345041E+00  0.348878E-03         4.7 %
+  non-local psp FMF          :   0.866787E-01  0.876428E-04         1.2 %
+  non-local psp FFM A        :   0.170426E-01  0.172321E-04         0.2 %
+  non-local psp FFM B        :   0.185215E+00  0.187275E-03         2.5 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:25 2023  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1     -38.35548893 -1.9D-03  0.01341  0.00404  0.01110  0.03681     10.8
+@    1     -38.35548917 -1.9D-03  0.01340  0.00404  0.01110  0.03682     26.7
                                                                     
 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -5428,13 +5455,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:18 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:25 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -5448,18 +5477,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -5475,7 +5497,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -5483,36 +5505,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.233   0.000  -0.000 >
+      lattice:    a1=<   8.233   0.000   0.000 >
                   a2=<   0.000   8.233  -0.000 >
-                  a3=<  -0.000  -0.000   8.233 >
-      reciprocal: b1=<   0.763  -0.000   0.000 >
+                  a3=<   0.000  -0.000   8.233 >
+      reciprocal: b1=<   0.763  -0.000  -0.000 >
                   b2=<  -0.000   0.763   0.000 >
-                  b3=<   0.000   0.000   0.763 >
+                  b3=<  -0.000   0.000   0.763 >
       lattice:    a=       8.233 b=      8.233 c=       8.233
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       558.1
 
-      density cutoff= 18.605  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.605  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.62  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.605  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.605  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.62  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.10737812)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -5523,125 +5545,136 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:18 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:26 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835576058E+02   -0.82648E-07    0.34251E-05
-      20   -0.3835576069E+02   -0.13773E-08    0.10665E-08
-      30   -0.3835576069E+02   -0.68266E-09    0.26729E-11
+      10   -0.3835576053E+02   -0.14373E-06    0.35528E-05
+      20   -0.3835576080E+02   -0.84574E-09    0.87662E-08
+      30   -0.3835576083E+02   -0.10125E-08    0.85832E-09
+     -  10 steepest descent iterations performed
+      40   -0.3835576087E+02   -0.71054E-14    0.51986E-09
+      50   -0.3835576088E+02   -0.47818E-10    0.40919E-09
+     -  10 steepest descent iterations performed
+      60   -0.3835576088E+02   -0.98233E-12    0.49115E-10
+      70   -0.3835576088E+02   -0.73701E-11    0.73631E-10
+     -  10 steepest descent iterations performed
+      80   -0.3835576088E+02   -0.35527E-14    0.10006E-10
+      90   -0.3835576088E+02   -0.49010E-11    0.22246E-10
+     -  10 steepest descent iterations performed
+     100   -0.3835576088E+02    0.71054E-14    0.15217E-11
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+     110   -0.3835576088E+02   -0.11369E-12    0.24930E-11
+     -  10 steepest descent iterations performed
+     120   -0.3835576088E+02   -0.53291E-13    0.48633E-16
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:19 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:30 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835576069E+02 (   -0.47945E+01/ion)
- total orbital energy:   0.4806750174E+01 (    0.30042E+00/electron)
- hartree   energy    :   0.5053634945E+01 (    0.31585E+00/electron)
- exc-corr  energy    :  -0.1226074894E+02 (   -0.76630E+00/electron)
- ion-ion   energy    :  -0.4187448877E+02 (   -0.52343E+01/ion)
+ total     energy    :  -0.3835576088E+02 (   -0.47945E+01/ion)
+ total orbital energy:   0.4806774394E+01 (    0.30042E+00/electron)
+ hartree   energy    :   0.5053635510E+01 (    0.31585E+00/electron)
+ exc-corr  energy    :  -0.1226075528E+02 (   -0.76630E+00/electron)
+ ion-ion   energy    :  -0.4187451461E+02 (   -0.52343E+01/ion)
 
- kinetic (planewave) :   0.2409504081E+02 (    0.15059E+01/electron)
- V_local (planewave) :  -0.1597041062E+02 (   -0.99815E+00/electron)
- V_nl    (planewave) :   0.2601211878E+01 (    0.16258E+00/electron)
- V_Coul  (planewave) :   0.1010726989E+02 (    0.63170E+00/electron)
- V_xc.   (planewave) :  -0.1602636179E+02 (   -0.10016E+01/electron)
- Virial Coefficient  :  -0.8005087349E+00
+ kinetic (planewave) :   0.2409506095E+02 (    0.15059E+01/electron)
+ V_local (planewave) :  -0.1597039823E+02 (   -0.99815E+00/electron)
+ V_nl    (planewave) :   0.2601210787E+01 (    0.16258E+00/electron)
+ V_Coul  (planewave) :   0.1010727102E+02 (    0.63170E+00/electron)
+ V_xc.   (planewave) :  -0.1602637013E+02 (   -0.10016E+01/electron)
+ Virial Coefficient  :  -0.8005078964E+00
 
  orbital energies:
-     0.3594889E+00 (   9.782eV)
-     0.3594889E+00 (   9.782eV)
-     0.3594889E+00 (   9.782eV)
-     0.2359549E+00 (   6.421eV)
+     0.3594898E+00 (   9.782eV)
+     0.3594898E+00 (   9.782eV)
+     0.3594898E+00 (   9.782eV)
+     0.2359545E+00 (   6.421eV)
      0.2359544E+00 (   6.421eV)
      0.2359543E+00 (   6.421eV)
-     0.2359528E+00 (   6.421eV)
-     0.2359525E+00 (   6.421eV)
-     0.2359521E+00 (   6.421eV)
-     0.6140447E-01 (   1.671eV)
-     0.6140414E-01 (   1.671eV)
-     0.6140355E-01 (   1.671eV)
-    -0.2027018E-01 (  -0.552eV)
-    -0.2027019E-01 (  -0.552eV)
-    -0.2027020E-01 (  -0.552eV)
-    -0.2142141E+00 (  -5.829eV)
+     0.2359543E+00 (   6.421eV)
+     0.2359542E+00 (   6.421eV)
+     0.2359541E+00 (   6.421eV)
+     0.6140473E-01 (   1.671eV)
+     0.6140473E-01 (   1.671eV)
+     0.6140471E-01 (   1.671eV)
+    -0.2026944E-01 (  -0.552eV)
+    -0.2026945E-01 (  -0.552eV)
+    -0.2026948E-01 (  -0.552eV)
+    -0.2142138E+00 (  -5.829eV)
 
- Total PSPW energy   :  -0.3835576069E+02
+ Total PSPW energy     :  -0.3835576088E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,   -0.0000,   -0.0000 )
-spin down   (    0.0000,   -0.0000,   -0.0000 )
-     total  (    0.0000,   -0.0000,   -0.0000 )
-ionic       (   -0.0000,   -0.0000,    0.0000 )
-crystal     (   -0.0000,   -0.0000,    0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (   -0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0000 au,       0.0001 Debye
+spin up     (   -0.0000,    0.0000,   -0.0000 )
+spin down   (   -0.0000,    0.0000,   -0.0000 )
+     total  (   -0.0000,    0.0000,   -0.0000 )
+ionic       (    0.0000,    0.0000,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.0000,    0.0000 ) au
+mu   =  (    0.0000,   -0.0000,    0.0000 ) au
 |mu| =     0.0000 au,       0.0001 Debye
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.178372     -2.178371     -2.178371
-Si           -0.000000     -0.000008      2.178371
-Si            0.000000      2.178371     -0.000000
-Si            2.178372      0.000008      0.000000
-C            -1.089201     -1.089202     -1.089181
-C             1.089176      1.089201     -1.089217
-C             1.089204     -1.089205      1.089182
-C            -1.089180      1.089206      1.089215
+ 
+                        8
+ 
+Si           -2.178371      2.178371     -2.178370
+Si           -0.000000     -0.000001      2.178370
+Si            0.000000     -2.178371     -0.000000
+Si            2.178371      0.000001      0.000000
+C            -1.089185     -1.089183     -1.089184
+C             1.089183      1.089183     -1.089187
+C             1.089188     -1.089188      1.089185
+C            -1.089186      1.089188      1.089186
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -5657,37 +5690,37 @@ C            -1.089180      1.089206      1.089215
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01362   -0.09419    0.01820   -0.06649
+ 1   Si     1    0.01363   -0.00358    0.08247    0.08255
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01363   -0.09420    0.01821   -0.06655
+ 2   Si     1    0.01363   -0.00357    0.08247    0.08255
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01363   -0.09420    0.01828   -0.06650
+ 3   Si     1    0.01363   -0.00357    0.08247    0.08255
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01364   -0.09420    0.01827   -0.06655
+ 4   Si     1    0.01363   -0.00358    0.08247    0.08255
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23638    0.39226   -0.07596    0.27702
+ 5   C      1    0.23637    0.01490   -0.34345   -0.34379
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23636    0.39224   -0.07595    0.27701
+ 6   C      1    0.23637    0.01490   -0.34345   -0.34379
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23637    0.39225   -0.07595    0.27702
+ 7   C      1    0.23637    0.01490   -0.34345   -0.34379
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23638    0.39226   -0.07594    0.27703
+ 8   C      1    0.23637    0.01490   -0.34345   -0.34379
 
 
 === DISTRIBUTION ===
@@ -5711,35 +5744,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01362   -0.04693   -0.09938    0.03927
+ 1   Si     1    0.01363   -0.04035   -0.07837    0.07655
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01363   -0.04703   -0.09939    0.03929
+ 2   Si     1    0.01363   -0.04034   -0.07837    0.07655
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01364   -0.04704   -0.09940    0.03927
+ 3   Si     1    0.01363   -0.04034   -0.07837    0.07655
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01363   -0.04695   -0.09941    0.03929
+ 4   Si     1    0.01363   -0.04035   -0.07837    0.07655
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23637    0.19566    0.41392   -0.16358
+ 5   C      1    0.23637    0.16802    0.32638   -0.31878
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23638    0.19568    0.41392   -0.16358
+ 6   C      1    0.23637    0.16802    0.32638   -0.31878
                             s
- 7   C      0    0.00000   -0.00003
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23636    0.19567    0.41391   -0.16357
+ 7   C      1    0.23637    0.16802    0.32638   -0.31877
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23637    0.19567    0.41392   -0.16357
+ 8   C      1    0.23637    0.16802    0.32638   -0.31878
 
 
 === DISTRIBUTION ===
@@ -5761,37 +5794,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01362   -0.05052    0.05843    0.08750
+ 1   Si     1    0.01363    0.10949   -0.02618    0.03090
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01363   -0.05048    0.05844    0.08756
+ 2   Si     1    0.01363    0.10950   -0.02618    0.03091
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01363   -0.05047    0.05849    0.08751
+ 3   Si     1    0.01363    0.10950   -0.02619    0.03090
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01364   -0.05053    0.05849    0.08756
+ 4   Si     1    0.01363    0.10949   -0.02619    0.03091
                             s
- 5   C      0    0.00000   -0.00003
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23636    0.21029   -0.24346   -0.36451
+ 5   C      1    0.23637   -0.45598    0.10904   -0.12869
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23637    0.21030   -0.24346   -0.36452
+ 6   C      1    0.23637   -0.45598    0.10904   -0.12869
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23638    0.21030   -0.24347   -0.36452
+ 7   C      1    0.23637   -0.45598    0.10904   -0.12869
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23636    0.21028   -0.24347   -0.36451
+ 8   C      1    0.23637   -0.45598    0.10904   -0.12869
 
 
 === DISTRIBUTION ===
@@ -5813,43 +5846,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.06734    0.24167    0.09447    0.00282
+ 1   Si     1    0.06476    0.18453   -0.06862    0.16124
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.02685    0.13334   -0.09447   -0.01221
+ 2   Si     1    0.14123   -0.26603    0.06862    0.25641
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.13532   -0.13333    0.34283   -0.00282
+ 3   Si     1    0.09829    0.26603    0.03903   -0.16124
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17609   -0.24167   -0.34283    0.01221
+ 4   Si     1    0.10132   -0.18452   -0.03903   -0.25641
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.07854   -0.25902   -0.07468   -0.07666
+ 5   C      1    0.11455   -0.23489   -0.21511    0.11449
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.22104    0.27037    0.07467   -0.37732
+ 6   C      1    0.11981   -0.27071    0.21511   -0.01583
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.08217   -0.27038   -0.05648    0.07666
+ 7   C      1    0.19551    0.27071   -0.33032   -0.11449
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.21264    0.25901    0.05648    0.37732
+ 8   C      1    0.16453    0.23489    0.33032    0.01583
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0673     2(Si  )   0.0269     3(Si  )   0.1353     4(Si  )   0.1761
-     5(C   )   0.0785     6(C   )   0.2210     7(C   )   0.0822     8(C   )   0.2126
+     1(Si  )   0.0648     2(Si  )   0.1412     3(Si  )   0.0983     4(Si  )   0.1013
+     5(C   )   0.1146     6(C   )   0.1198     7(C   )   0.1955     8(C   )   0.1645
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -5865,43 +5898,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.04159   -0.08177    0.18675   -0.00528
+ 1   Si     1    0.14878   -0.25176   -0.13429   -0.25954
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.18244    0.29368   -0.18675   -0.24762
+ 2   Si     1    0.06713   -0.16470    0.13429    0.14825
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.09992   -0.29368   -0.11681    0.00528
+ 3   Si     1    0.09941    0.16470   -0.07014    0.25954
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.08164    0.08177    0.11682    0.24761
+ 4   Si     1    0.09028    0.25176    0.07014   -0.14825
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.11611    0.11074    0.08058   -0.31201
+ 5   C      1    0.21086    0.19110    0.29953    0.29090
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.04776    0.19541   -0.08058    0.05547
+ 6   C      1    0.13837   -0.05637   -0.29953    0.21325
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.27537   -0.19541    0.37394    0.31202
+ 7   C      1    0.12549    0.05637   -0.19413   -0.29090
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.15517   -0.11074   -0.37394   -0.05548
+ 8   C      1    0.11968   -0.19110    0.19413   -0.21325
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0416     2(Si  )   0.1824     3(Si  )   0.0999     4(Si  )   0.0816
-     5(C   )   0.1161     6(C   )   0.0478     7(C   )   0.2754     8(C   )   0.1552
+     1(Si  )   0.1488     2(Si  )   0.0671     3(Si  )   0.0994     4(Si  )   0.0903
+     5(C   )   0.2109     6(C   )   0.1384     7(C   )   0.1255     8(C   )   0.1197
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -5917,43 +5950,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.02542    0.04369   -0.15331    0.00315
+ 1   Si     1    0.07498    0.07657   -0.24102   -0.10500
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.19628   -0.17942    0.15332   -0.37494
+ 2   Si     1    0.06558    0.02181    0.24102   -0.08375
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.03681    0.17942    0.06785   -0.00315
+ 3   Si     1    0.13183   -0.02181    0.34688    0.10500
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.14709   -0.04368   -0.06786    0.37494
+ 4   Si     1    0.13321   -0.07657   -0.34688    0.08375
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.25569    0.27677   -0.36389    0.21604
+ 5   C      1    0.09072    0.05017   -0.02029    0.29630
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.16513    0.17331    0.36390   -0.05172
+ 6   C      1    0.20477    0.17833    0.02029   -0.41541
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.08551   -0.17332    0.09381   -0.21603
+ 7   C      1    0.12171   -0.17833   -0.04600   -0.29630
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.08807   -0.27677   -0.09381    0.05171
+ 8   C      1    0.17720   -0.05017    0.04600    0.41541
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0254     2(Si  )   0.1963     3(Si  )   0.0368     4(Si  )   0.1471
-     5(C   )   0.2557     6(C   )   0.1651     7(C   )   0.0855     8(C   )   0.0881
+     1(Si  )   0.0750     2(Si  )   0.0656     3(Si  )   0.1318     4(Si  )   0.1332
+     5(C   )   0.0907     6(C   )   0.2048     7(C   )   0.1217     8(C   )   0.1772
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -5971,41 +6004,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17827   -0.20726   -0.06454   -0.36215
+ 1   Si     1    0.12256    0.02152   -0.32565    0.12668
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00598    0.04210    0.06453    0.00633
+ 2   Si     1    0.13289   -0.01539    0.32565   -0.16310
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.15564   -0.04210    0.15073    0.36214
+ 3   Si     1    0.06969    0.01539   -0.23109   -0.12668
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.06571    0.20726   -0.15072   -0.00633
+ 4   Si     1    0.08046   -0.02152    0.23109    0.16310
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.21951    0.16320    0.37397    0.23026
+ 5   C      1    0.17087    0.35903   -0.19774    0.05353
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.21235    0.26754   -0.37397   -0.03032
+ 6   C      1    0.14201   -0.31495    0.19774   -0.06095
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.12979   -0.26754   -0.07210   -0.23026
+ 7   C      1    0.12548    0.31495    0.15306   -0.05353
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.03275   -0.16320    0.07210    0.03032
+ 8   C      1    0.15604   -0.35903   -0.15306    0.06095
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1783     2(Si  )   0.0060     3(Si  )   0.1556     4(Si  )   0.0657
-     5(C   )   0.2195     6(C   )   0.2123     7(C   )   0.1298     8(C   )   0.0328
+     1(Si  )   0.1226     2(Si  )   0.1329     3(Si  )   0.0697     4(Si  )   0.0805
+     5(C   )   0.1709     6(C   )   0.1420     7(C   )   0.1255     8(C   )   0.1560
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -6021,43 +6054,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.15888    0.26629    0.13384   -0.26468
+ 1   Si     1    0.09075   -0.22621    0.07732    0.18329
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.02786   -0.09905   -0.13382   -0.01188
+ 2   Si     1    0.10209   -0.23833   -0.07732   -0.19826
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.11384    0.09904   -0.18432    0.26468
+ 3   Si     1    0.10634    0.23833    0.12626   -0.18330
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.10502   -0.26629    0.18431    0.01188
+ 4   Si     1    0.10642    0.22621   -0.12626    0.19826
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.13014    0.19796   -0.06812   -0.29380
+ 5   C      1    0.16641   -0.11416   -0.23829    0.31081
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.03171    0.13684    0.06812    0.09134
+ 6   C      1    0.13756    0.13228    0.23829    0.25156
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.24503   -0.13684   -0.37415    0.29380
+ 7   C      1    0.16410   -0.13228    0.22362   -0.31081
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18752   -0.19796    0.37415   -0.09134
+ 8   C      1    0.12632    0.11416   -0.22362   -0.25156
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1589     2(Si  )   0.0279     3(Si  )   0.1138     4(Si  )   0.1050
-     5(C   )   0.1301     6(C   )   0.0317     7(C   )   0.2450     8(C   )   0.1875
+     1(Si  )   0.0907     2(Si  )   0.1021     3(Si  )   0.1063     4(Si  )   0.1064
+     5(C   )   0.1664     6(C   )   0.1376     7(C   )   0.1641     8(C   )   0.1263
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -6075,41 +6108,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.13690    0.14810   -0.33678   -0.03936
+ 1   Si     1    0.10657   -0.21879   -0.09968    0.22084
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.16899    0.23451    0.33677    0.02402
+ 2   Si     1    0.09948    0.21769    0.09968    0.20531
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.06687   -0.23452   -0.10162    0.03936
+ 3   Si     1    0.10284   -0.21769    0.08176   -0.22084
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.03283   -0.14809    0.10162   -0.02402
+ 4   Si     1    0.09670    0.21879   -0.08176   -0.20531
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.09161    0.27464    0.09067   -0.08925
+ 5   C      1    0.13818   -0.24709    0.25479    0.11049
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.21361   -0.25608   -0.09067   -0.37392
+ 6   C      1    0.14908   -0.26879   -0.25479   -0.10916
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.07373    0.25607    0.01395    0.08925
+ 7   C      1    0.15931    0.26879    0.27359   -0.11049
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.21544   -0.27464   -0.01395    0.37393
+ 8   C      1    0.14783    0.24709   -0.27359    0.10916
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1369     2(Si  )   0.1690     3(Si  )   0.0669     4(Si  )   0.0328
-     5(C   )   0.0916     6(C   )   0.2136     7(C   )   0.0737     8(C   )   0.2154
+     1(Si  )   0.1066     2(Si  )   0.0995     3(Si  )   0.1028     4(Si  )   0.0967
+     5(C   )   0.1382     6(C   )   0.1491     7(C   )   0.1593     8(C   )   0.1478
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -6121,98 +6154,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18336E+01 E= 0.61404E-01 (   1.671eV)
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18337E+01 E= 0.61405E-01 (   1.671eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00225   -0.04748
+ 1   Si     0    0.00149   -0.03859
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00002
+ 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 2   Si     0    0.06218   -0.24936
-                            px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000   -0.00002
-                            s
- 3   Si     0    0.01714   -0.13092
-                            px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00002
-                            s
- 4   Si     0    0.18298    0.42776
-                            px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00001
-                            s
- 5   C      0    0.00000   -0.00001
-                            px         pz         py
- 5   C      1    0.18386    0.31703   -0.24746   -0.14873
-                            s
- 6   C      0    0.00000    0.00000
-                            px         pz         py
- 6   C      1    0.18386   -0.31702   -0.24746    0.14873
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.18386   -0.31702    0.24746   -0.14873
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.18386    0.31702    0.24746    0.14873
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0023     2(Si  )   0.0622     3(Si  )   0.0171     4(Si  )   0.1830
-     5(C   )   0.1839     6(C   )   0.1839     7(C   )   0.1839     8(C   )   0.1839
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2646    0.7354    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18337E+01 E= 0.61404E-01 (   1.671eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00189   -0.04348
-                            px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00001
-                            s
- 2   Si     0    0.11568    0.34012
+ 2   Si     0    0.13006    0.36064
                             px         pz         py
  2   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 3   Si     0    0.14080   -0.37524
+ 3   Si     0    0.13136   -0.36244
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00001
+ 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 4   Si     0    0.00618    0.07859
+ 4   Si     0    0.00163    0.04039
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00001
+ 4   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18386    0.02928    0.24730   -0.34907
+ 5   C      1    0.18386    0.00150    0.26848   -0.33433
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18386   -0.02927    0.24730    0.34907
+ 6   C      1    0.18386   -0.00150    0.26848    0.33433
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18386   -0.02928   -0.24730   -0.34907
+ 7   C      1    0.18386   -0.00150   -0.26848   -0.33433
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18386    0.02927   -0.24730    0.34907
+ 8   C      1    0.18386    0.00150   -0.26848    0.33433
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0019     2(Si  )   0.1157     3(Si  )   0.1408     4(Si  )   0.0062
+     1(Si  )   0.0015     2(Si  )   0.1301     3(Si  )   0.1314     4(Si  )   0.0016
      5(C   )   0.1839     6(C   )   0.1839     7(C   )   0.1839     8(C   )   0.1839
 
 
@@ -6225,46 +6206,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18337E+01 E= 0.61404E-01 (   1.671eV)
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18337E+01 E= 0.61405E-01 (   1.671eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19427    0.44076
+ 1   Si     0    0.14074    0.37516
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.02055   -0.14337
+ 2   Si     0    0.00064    0.02521
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00000    0.00001
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.04047   -0.20117
+ 3   Si     0    0.00286   -0.05352
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.00926   -0.09622
+ 4   Si     0    0.12031   -0.34685
                             px         pz         py
  4   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18386    0.28723    0.24793    0.19973
+ 5   C      1    0.18386    0.02359    0.33377    0.26814
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18386   -0.28723    0.24792   -0.19974
+ 6   C      1    0.18386   -0.02360    0.33377   -0.26814
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18386   -0.28723   -0.24793    0.19974
+ 7   C      1    0.18386   -0.02360   -0.33378    0.26814
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18386    0.28723   -0.24793   -0.19974
+ 8   C      1    0.18386    0.02360   -0.33378   -0.26814
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1943     2(Si  )   0.0206     3(Si  )   0.0405     4(Si  )   0.0093
+     1(Si  )   0.1407     2(Si  )   0.0006     3(Si  )   0.0029     4(Si  )   0.1203
      5(C   )   0.1839     6(C   )   0.1839     7(C   )   0.1839     8(C   )   0.1839
 
 
@@ -6277,151 +6258,203 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25391E+01 E=-0.20270E-01 (  -0.552eV)
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18337E+01 E= 0.61405E-01 (   1.671eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.05618    0.23702
+                            px         pz         py
+ 1   Si     1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 2   Si     0    0.06771   -0.26022
+                            px         pz         py
+ 2   Si     1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 3   Si     0    0.06418   -0.25335
+                            px         pz         py
+ 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 4   Si     0    0.07647    0.27654
+                            px         pz         py
+ 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.18386    0.42814   -0.01933   -0.01361
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.18386   -0.42814   -0.01933    0.01361
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.18386   -0.42814    0.01933   -0.01361
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18386    0.42814    0.01933    0.01361
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0562     2(Si  )   0.0677     3(Si  )   0.0642     4(Si  )   0.0765
+     5(C   )   0.1839     6(C   )   0.1839     7(C   )   0.1839     8(C   )   0.1839
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2645    0.7355    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25391E+01 E=-0.20269E-01 (  -0.552eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17216    0.28622    0.27740    0.11528
+ 1   Si     1    0.17216   -0.19395    0.10496    0.35147
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17216   -0.28622    0.27740   -0.11528
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.17216   -0.28622   -0.27740    0.11528
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.17216    0.28622   -0.27740   -0.11528
-                            s
- 5   C      0    0.20838   -0.45649
-                            px         pz         py
- 5   C      1    0.00000    0.00000    0.00000    0.00001
-                            s
- 6   C      0    0.00696    0.08344
-                            px         pz         py
- 6   C      1    0.00000   -0.00000    0.00001    0.00000
-                            s
- 7   C      0    0.09088    0.30146
-                            px         pz         py
- 7   C      1    0.00000    0.00001   -0.00000   -0.00000
-                            s
- 8   C      0    0.00512    0.07159
-                            px         pz         py
- 8   C      1    0.00000   -0.00000    0.00000    0.00000
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1722     2(Si  )   0.1722     3(Si  )   0.1722     4(Si  )   0.1722
-     5(C   )   0.2084     6(C   )   0.0070     7(C   )   0.0909     8(C   )   0.0051
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3113    0.6887    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25391E+01 E=-0.20270E-01 (  -0.552eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17216   -0.13132   -0.02767    0.39262
-                            s
- 2   Si     0    0.00000    0.00001
-                            px         pz         py
- 2   Si     1    0.17216    0.13132   -0.02767   -0.39262
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.17216    0.13132    0.02767    0.39262
-                            s
- 4   Si     0    0.00000   -0.00001
-                            px         pz         py
- 4   Si     1    0.17216   -0.13132    0.02767   -0.39262
-                            s
- 5   C      0    0.02468   -0.15709
-                            px         pz         py
- 5   C      1    0.00000   -0.00001    0.00001    0.00001
-                            s
- 6   C      0    0.03775    0.19430
-                            px         pz         py
- 6   C      1    0.00000    0.00001    0.00001    0.00001
-                            s
- 7   C      0    0.13757   -0.37090
-                            px         pz         py
- 7   C      1    0.00000    0.00000   -0.00001    0.00001
-                            s
- 8   C      0    0.11135    0.33369
-                            px         pz         py
- 8   C      1    0.00000   -0.00001   -0.00001    0.00001
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1722     2(Si  )   0.1722     3(Si  )   0.1722     4(Si  )   0.1722
-     5(C   )   0.0247     6(C   )   0.0378     7(C   )   0.1376     8(C   )   0.1113
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3113    0.6887    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25391E+01 E=-0.20270E-01 (  -0.552eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17216   -0.27018    0.30732   -0.06871
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.17216    0.27018    0.30732    0.06871
+ 2   Si     1    0.17216    0.19395    0.10496   -0.35147
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17216    0.27018   -0.30732   -0.06871
+ 3   Si     1    0.17216    0.19395   -0.10496    0.35147
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17216   -0.27018   -0.30732    0.06871
+ 4   Si     1    0.17216   -0.19395   -0.10496   -0.35147
                             s
- 5   C      0    0.00045    0.02122
+ 5   C      0    0.03115   -0.17649
                             px         pz         py
- 5   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 6   C      0    0.18879   -0.43450
+ 6   C      0    0.00125    0.03534
                             px         pz         py
- 6   C      1    0.00000    0.00000    0.00001   -0.00001
+ 6   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.00507    0.07117
+ 7   C      0    0.08771   -0.29616
                             px         pz         py
- 7   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.11704    0.34211
+ 8   C      0    0.19124    0.43731
                             px         pz         py
- 8   C      1    0.00000    0.00000    0.00001    0.00000
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1722     2(Si  )   0.1722     3(Si  )   0.1722     4(Si  )   0.1722
-     5(C   )   0.0005     6(C   )   0.1888     7(C   )   0.0051     8(C   )   0.1170
+     5(C   )   0.0311     6(C   )   0.0012     7(C   )   0.0877     8(C   )   0.1912
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3113    0.6887    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25391E+01 E=-0.20269E-01 (  -0.552eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.17216   -0.16552   -0.37984    0.02210
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17216    0.16552   -0.37984   -0.02210
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17216    0.16552    0.37984    0.02210
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.17216   -0.16552    0.37984   -0.02210
+                            s
+ 5   C      0    0.12379    0.35184
+                            px         pz         py
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 6   C      0    0.02527    0.15897
+                            px         pz         py
+ 6   C      1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 7   C      0    0.14558   -0.38155
+                            px         pz         py
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
+                            s
+ 8   C      0    0.01671   -0.12925
+                            px         pz         py
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1722     2(Si  )   0.1722     3(Si  )   0.1722     4(Si  )   0.1722
+     5(C   )   0.1238     6(C   )   0.0253     7(C   )   0.1456     8(C   )   0.0167
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3113    0.6887    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25391E+01 E=-0.20269E-01 (  -0.552eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.17216    0.32734   -0.12988    0.21942
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17216   -0.32734   -0.12988   -0.21942
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17216   -0.32734    0.12988    0.21942
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17216    0.32734    0.12988   -0.21942
+                            s
+ 5   C      0    0.07857   -0.28031
+                            px         pz         py
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 6   C      0    0.20699    0.45496
+                            px         pz         py
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 7   C      0    0.00022   -0.01476
+                            px         pz         py
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 8   C      0    0.02557   -0.15989
+                            px         pz         py
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1722     2(Si  )   0.1722     3(Si  )   0.1722     4(Si  )   0.1722
+     5(C   )   0.0786     6(C   )   0.2070     7(C   )   0.0002     8(C   )   0.0256
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -6439,7 +6472,7 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.15175   -0.38955
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  2   Si     0    0.15175   -0.38955
                             px         pz         py
@@ -6447,11 +6480,11 @@ NO  ATOM  L  POPULATION
                             s
  3   Si     0    0.15175   -0.38955
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
  4   Si     0    0.15175   -0.38955
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
  5   C      0    0.09825   -0.31344
                             px         pz         py
@@ -6459,15 +6492,15 @@ NO  ATOM  L  POPULATION
                             s
  6   C      0    0.09825   -0.31344
                             px         pz         py
- 6   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  7   C      0    0.09825   -0.31344
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
  8   C      0    0.09825   -0.31344
                             px         pz         py
- 8   C      1    0.00000    0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000   -0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
@@ -6480,22 +6513,22 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51593    0.35016    1.16577
- 1   Si     DOWN    1.51593    0.35016    1.16577
- 2   Si     UP      1.51594    0.35016    1.16578
- 2   Si     DOWN    1.51594    0.35016    1.16578
- 3   Si     UP      1.51594    0.35016    1.16578
- 3   Si     DOWN    1.51594    0.35016    1.16578
- 4   Si     UP      1.51595    0.35017    1.16578
- 4   Si     DOWN    1.51595    0.35017    1.16578
+ 1   Si     UP      1.51594    0.35016    1.16577
+ 1   Si     DOWN    1.51594    0.35016    1.16577
+ 2   Si     UP      1.51594    0.35016    1.16577
+ 2   Si     DOWN    1.51594    0.35016    1.16577
+ 3   Si     UP      1.51594    0.35016    1.16577
+ 3   Si     DOWN    1.51594    0.35016    1.16577
+ 4   Si     UP      1.51594    0.35016    1.16577
+ 4   Si     DOWN    1.51594    0.35016    1.16577
  5   C      UP      2.48406    0.33176    2.15230
  5   C      DOWN    2.48406    0.33176    2.15230
  6   C      UP      2.48406    0.33176    2.15230
@@ -6513,7 +6546,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       17.05%      82.95%       0.00%       0.00% 
   UP       17.05%      82.95%       0.00%       0.00% 
  TOTAL     17.05%      82.95%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -6522,72 +6555,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.425       4.000       1.575
-     2  Si        -2.424       4.000       1.576
-     3  Si        -2.412       4.000       1.588
-     4  Si        -2.430       4.000       1.570
-     5  C         -5.570       4.000      -1.570
-     6  C         -5.580       4.000      -1.580
-     7  C         -5.580       4.000      -1.580
-     8  C         -5.580       4.000      -1.580
-     Total Q     -32.000      32.000      -0.000
-
-
+     1  Si        -2.602       4.000       1.398
+     2  Si        -2.602       4.000       1.398
+     3  Si        -2.602       4.000       1.398
+     4  Si        -2.602       4.000       1.398
+     5  C         -5.398       4.000      -1.398
+     6  C         -5.398       4.000      -1.398
+     7  C         -5.398       4.000      -1.398
+     8  C         -5.398       4.000      -1.398
+     Total Q     -32.000      32.000       0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000       0.297       1.537      -4.258
-     2  Si         4.000       0.305       1.522      -4.251
-     3  Si         4.000       0.509       1.156      -4.077
-     4  Si         4.000       0.216       1.683      -4.328
-     5  C          4.000      -2.613       5.591      -8.548
-     6  C          4.000      -2.754       5.849      -8.675
-     7  C          4.000      -2.756       5.851      -8.675
-     8  C          4.000      -2.763       5.865      -8.682
+     1  Si         4.000       2.158      -1.358      -3.402
+     2  Si         4.000       2.158      -1.358      -3.402
+     3  Si         4.000       2.158      -1.358      -3.402
+     4  Si         4.000       2.158      -1.358      -3.402
+     5  C          4.000       1.985      -2.312      -5.071
+     6  C          4.000       1.985      -2.312      -5.071
+     7  C          4.000       1.985      -2.312      -5.071
+     8  C          4.000       1.985      -2.312      -5.071
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+      1 Si   Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00000   -0.00000 )
+      2 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      3 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
+      4 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
                     (ion)          =(   -0.00000    0.00000    0.00000 )
                     (electronic)   =(    0.00000   -0.00000   -0.00000 )
-      2 Si   Atomic Electric Field =(    0.00000    0.00001    0.00000 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00000 )
-                    (electronic)   =(    0.00000    0.00002    0.00000 )
-      3 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
+      6 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00000   -0.00000 )
+      7 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      8 C    Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
                     (ion)          =(    0.00000   -0.00000   -0.00000 )
                     (electronic)   =(   -0.00000    0.00000    0.00000 )
-      4 Si   Atomic Electric Field =(   -0.00000   -0.00001   -0.00000 )
-                    (ion)          =(    0.00000    0.00001    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00002   -0.00000 )
-      5 C    Atomic Electric Field =(   -0.00000   -0.00003   -0.00002 )
-                    (ion)          =(    0.00000    0.00001    0.00001 )
-                    (electronic)   =(   -0.00001   -0.00004   -0.00003 )
-      6 C    Atomic Electric Field =(    0.00001    0.00003   -0.00002 )
-                    (ion)          =(   -0.00000   -0.00001    0.00001 )
-                    (electronic)   =(    0.00001    0.00004   -0.00003 )
-      7 C    Atomic Electric Field =(    0.00000   -0.00003    0.00002 )
-                    (ion)          =(   -0.00001    0.00001   -0.00001 )
-                    (electronic)   =(    0.00001   -0.00004    0.00003 )
-      8 C    Atomic Electric Field =(   -0.00001    0.00002    0.00002 )
-                    (ion)          =(    0.00000   -0.00001   -0.00001 )
-                    (electronic)   =(   -0.00001    0.00004    0.00003 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -6595,35 +6628,40 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.479822E+00
-  main loop   :   0.606925E+00
-  epilogue    :   0.389262E+00
-  total       :   0.147601E+01
-  cputime/step:   0.126443E-01       (      48 evalulations,      21 linesearches)
+  prologue    :   0.133421E+00
+  main loop   :   0.484560E+01
+  epilogue    :   0.160287E+00
+  total       :   0.513931E+01
+  cputime/step:   0.621231E-02       (     780 evalulations,     112 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.148304E+01  0.308967E-01       100.0 %
-  i/o time                   :   0.408177E+00  0.850369E-02        27.5 %
-  FFTs                       :   0.158515E-01  0.330239E-03         1.1 %
-  dot products               :   0.575021E-01  0.119796E-02         3.9 %
-  geodesic                   :   0.112394E+00  0.234154E-02         7.6 %
-  ffm_dgemm                  :   0.130680E-01  0.272250E-03         0.9 %
-  fmf_dgemm                  :   0.887600E-01  0.184917E-02         6.0 %
-  m_diagonalize              :   0.251673E-02  0.524318E-04         0.2 %
-  exchange correlation       :   0.379281E-01  0.790169E-03         2.6 %
-  local pseudopotentials     :   0.929832E-04  0.193715E-05         0.0 %
-  non-local pseudopotentials :   0.105358E+00  0.219496E-02         7.1 %
-  hartree potentials         :   0.135800E-02  0.282916E-04         0.1 %
-  ion-ion interaction        :   0.133355E+00  0.277823E-02         9.0 %
-  structure factors          :   0.259925E-01  0.541511E-03         1.8 %
-  phase factors              :   0.169267E-04  0.352640E-06         0.0 %
-  masking and packing        :   0.341439E-01  0.711332E-03         2.3 %
-  queue fft                  :   0.155261E+00  0.323460E-02        10.5 %
-  queue fft (serial)         :   0.105376E+00  0.219534E-02         7.1 %
-  queue fft (message passing):   0.450536E-01  0.938617E-03         3.0 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:19 2013  <<<
+  total time                 :   0.514135E+01  0.659147E-02       100.0 %
+  i/o time                   :   0.126948E+00  0.162753E-03         2.5 %
+  FFTs                       :   0.239276E+00  0.306764E-03         4.7 %
+  dot products               :   0.411406E+00  0.527444E-03         8.0 %
+  geodesic                   :   0.545091E+00  0.698835E-03        10.6 %
+  ffm_dgemm                  :   0.482641E-01  0.618770E-04         0.9 %
+  fmf_dgemm                  :   0.119173E+00  0.152785E-03         2.3 %
+  mmm_dgemm                  :   0.485156E-02  0.621995E-05         0.1 %
+  m_diagonalize              :   0.916786E-02  0.117537E-04         0.2 %
+  exchange correlation       :   0.228032E+00  0.292348E-03         4.4 %
+  local pseudopotentials     :   0.501150E-04  0.642500E-07         0.0 %
+  non-local pseudopotentials :   0.299469E+00  0.383934E-03         5.8 %
+  hartree potentials         :   0.132724E-01  0.170158E-04         0.3 %
+  ion-ion interaction        :   0.492132E-01  0.630938E-04         1.0 %
+  structure factors          :   0.408044E-01  0.523134E-04         0.8 %
+  phase factors              :   0.166560E-04  0.213538E-07         0.0 %
+  masking and packing        :   0.872347E+00  0.111839E-02        17.0 %
+  queue fft                  :   0.315966E+01  0.405084E-02        61.5 %
+  queue fft (serial)         :   0.673644E+00  0.863646E-03        13.1 %
+  queue fft (message passing):   0.245155E+01  0.314302E-02        47.7 %
+  non-local psp FFM          :   0.192353E+00  0.246606E-03         3.7 %
+  non-local psp FMF          :   0.695657E-01  0.891868E-04         1.4 %
+  non-local psp FFM A        :   0.178378E-01  0.228690E-04         0.3 %
+  non-local psp FFM B        :   0.139023E+00  0.178235E-03         2.7 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:31 2023  <<<
  Line search: 
      step= 1.00 grad=-2.9D-04 hess= 1.5D-05 energy=    -38.355761 mode=restrict
  new step= 4.00                   predicted energy=    -38.356397
@@ -6631,54 +6669,54 @@ Time spent doing                        total          step       percent
           --------
           Step   2
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 Si                  14.0000     4.10583469     4.10580751     4.10581436
-    2 Si                  14.0000     0.00000957     0.00016606     4.10585874
-    3 Si                  14.0000     8.21166445     4.10586770     0.00000150
-    4 Si                  14.0000     4.10583931     8.21150900     8.21167148
-    5 C                    6.0000     6.15887358     6.15882894     6.15864881
-    6 C                    6.0000     2.05301955     2.05285803     6.15898601
-    7 C                    6.0000     2.05276751     6.15885829     2.05300306
-    8 C                    6.0000     6.15868778     2.05280771     2.05270648
-
+    1 Si                  14.0000     4.10583346     4.10583533     4.10582245
+    2 Si                  14.0000     0.00000065     0.00000514     4.10584796
+    3 Si                  14.0000     8.21166984     4.10583505     0.00000324
+    4 Si                  14.0000     4.10583701     8.21166508     8.21166732
+    5 C                    6.0000     6.15874981     6.15874075     6.15874739
+    6 C                    6.0000     2.05292818     2.05292807     6.15875867
+    7 C                    6.0000     2.05290621     6.15876562     2.05291928
+    8 C                    6.0000     6.15875593     2.05290611     2.05291566
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
-      a1=<   8.212   0.000  -0.000 >
+ 
+      a1=<   8.212   0.000   0.000 >
       a2=<   0.000   8.212  -0.000 >
-      a3=<  -0.000  -0.000   8.212 >
+      a3=<   0.000  -0.000   8.212 >
       a=       8.212 b=      8.212 c=       8.212
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   553.7
-
+ 
       reciprocal lattice vectors in a.u.
-
-      b1=<   0.765  -0.000   0.000 >
+ 
+      b1=<   0.765  -0.000  -0.000 >
       b2=<  -0.000   0.765   0.000 >
-      b3=<   0.000   0.000   0.765 >
-
+      b3=<  -0.000   0.000   0.765 >
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -6689,13 +6727,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:19 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:31 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -6709,18 +6749,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -6736,7 +6769,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -6744,36 +6777,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.212   0.000  -0.000 >
+      lattice:    a1=<   8.212   0.000   0.000 >
                   a2=<   0.000   8.212  -0.000 >
-                  a3=<  -0.000  -0.000   8.212 >
-      reciprocal: b1=<   0.765  -0.000   0.000 >
+                  a3=<   0.000  -0.000   8.212 >
+      reciprocal: b1=<   0.765  -0.000  -0.000 >
                   b2=<  -0.000   0.765   0.000 >
-                  b3=<   0.000   0.000   0.765 >
+                  b3=<  -0.000   0.000   0.765 >
       lattice:    a=       8.212 b=      8.212 c=       8.212
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       553.7
 
-      density cutoff= 18.605  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.605  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.61  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.605  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.605  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.61  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.09411387)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -6784,109 +6817,122 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:20 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:31 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835639438E+02   -0.75132E-06    0.31032E-04
-      20   -0.3835639543E+02   -0.13523E-07    0.10170E-07
-      30   -0.3835639545E+02   -0.18828E-08    0.80892E-09
-      40   -0.3835639546E+02   -0.24505E-09    0.12686E-08
-      50   -0.3835639546E+02   -0.13821E-09    0.25473E-11
+      10   -0.3835639349E+02   -0.10290E-05    0.31416E-04
+      20   -0.3835639536E+02   -0.32692E-07    0.47346E-07
+      30   -0.3835639540E+02   -0.35527E-14    0.22381E-08
+      40   -0.3835639552E+02   -0.11030E-08    0.11955E-08
+     -  10 steepest descent iterations performed
+      50   -0.3835639555E+02    0.00000E+00    0.81533E-09
+      60   -0.3835639556E+02   -0.15466E-09    0.41387E-09
+     -  10 steepest descent iterations performed
+      70   -0.3835639556E+02   -0.45350E-11    0.16242E-09
+      80   -0.3835639556E+02   -0.36742E-10    0.93826E-10
+     -  10 steepest descent iterations performed
+      90   -0.3835639556E+02   -0.62741E-11    0.57406E-10
+     100   -0.3835639556E+02   -0.24063E-10    0.35849E-10
+     -  10 steepest descent iterations performed
+     110   -0.3835639556E+02   -0.31726E-11    0.19624E-10
+     120   -0.3835639556E+02   -0.17167E-10    0.36915E-10
+     -  10 steepest descent iterations performed
+     130   -0.3835639556E+02   -0.41567E-12    0.21558E-10
+     140   -0.3835639556E+02   -0.12369E-10    0.30898E-10
+     -  10 steepest descent iterations performed
+     150   -0.3835639557E+02   -0.18794E-11    0.14240E-10
+     160   -0.3835639557E+02   -0.14424E-11    0.48304E-11
+     170   -0.3835639557E+02   -0.81890E-12    0.73732E-12
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:21 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:37 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835639546E+02 (   -0.47945E+01/ion)
- total orbital energy:   0.4897983482E+01 (    0.30612E+00/electron)
- hartree   energy    :   0.5043606689E+01 (    0.31523E+00/electron)
- exc-corr  energy    :  -0.1228336022E+02 (   -0.76771E+00/electron)
- ion-ion   energy    :  -0.4198353210E+02 (   -0.52479E+01/ion)
+ total     energy    :  -0.3835639557E+02 (   -0.47945E+01/ion)
+ total orbital energy:   0.4897996504E+01 (    0.30612E+00/electron)
+ hartree   energy    :   0.5043603778E+01 (    0.31523E+00/electron)
+ exc-corr  energy    :  -0.1228336328E+02 (   -0.76771E+00/electron)
+ ion-ion   energy    :  -0.4198354911E+02 (   -0.52479E+01/ion)
 
- kinetic (planewave) :   0.2417692851E+02 (    0.15111E+01/electron)
- V_local (planewave) :  -0.1590869914E+02 (   -0.99429E+00/electron)
- V_nl    (planewave) :   0.2598660795E+01 (    0.16242E+00/electron)
- V_Coul  (planewave) :   0.1008721338E+02 (    0.63045E+00/electron)
- V_xc.   (planewave) :  -0.1605612007E+02 (   -0.10035E+01/electron)
- Virial Coefficient  :  -0.7974108465E+00
+ kinetic (planewave) :   0.2417694276E+02 (    0.15111E+01/electron)
+ V_local (planewave) :  -0.1590869249E+02 (   -0.99429E+00/electron)
+ V_nl    (planewave) :   0.2598662783E+01 (    0.16242E+00/electron)
+ V_Coul  (planewave) :   0.1008720756E+02 (    0.63045E+00/electron)
+ V_xc.   (planewave) :  -0.1605612410E+02 (   -0.10035E+01/electron)
+ Virial Coefficient  :  -0.7974104272E+00
 
  orbital energies:
-     0.3629945E+00 (   9.878eV)
-     0.3629945E+00 (   9.878eV)
-     0.3629944E+00 (   9.878eV)
-     0.2389326E+00 (   6.502eV)
-     0.2389313E+00 (   6.502eV)
-     0.2389301E+00 (   6.502eV)
-     0.2389260E+00 (   6.502eV)
-     0.2389253E+00 (   6.502eV)
-     0.2389238E+00 (   6.501eV)
-     0.6404230E-01 (   1.743eV)
-     0.6404017E-01 (   1.743eV)
-     0.6403910E-01 (   1.743eV)
-    -0.1759012E-01 (  -0.479eV)
-    -0.1759013E-01 (  -0.479eV)
-    -0.1759013E-01 (  -0.479eV)
-    -0.2129120E+00 (  -5.794eV)
+     0.3629950E+00 (   9.878eV)
+     0.3629949E+00 (   9.878eV)
+     0.3629949E+00 (   9.878eV)
+     0.2389289E+00 (   6.502eV)
+     0.2389288E+00 (   6.502eV)
+     0.2389286E+00 (   6.502eV)
+     0.2389286E+00 (   6.502eV)
+     0.2389284E+00 (   6.502eV)
+     0.2389283E+00 (   6.502eV)
+     0.6404093E-01 (   1.743eV)
+     0.6404092E-01 (   1.743eV)
+     0.6404089E-01 (   1.743eV)
+    -0.1758974E-01 (  -0.479eV)
+    -0.1758975E-01 (  -0.479eV)
+    -0.1758977E-01 (  -0.479eV)
+    -0.2129118E+00 (  -5.794eV)
 
- Total PSPW energy   :  -0.3835639546E+02
+ Total PSPW energy     :  -0.3835639557E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0000,    0.0000 )
-spin down   (    0.0000,    0.0000,    0.0000 )
-     total  (    0.0000,    0.0000,    0.0000 )
-ionic       (    0.0000,    0.0000,   -0.0000 )
-crystal     (    0.0000,    0.0000,   -0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (   -0.0000,   -0.0001,   -0.0001 ) au
-|mu| =     0.0001 au,       0.0003 Debye
+spin up     (    0.0000,   -0.0000,    0.0000 )
+spin down   (    0.0000,   -0.0000,    0.0000 )
+     total  (    0.0000,   -0.0000,    0.0000 )
+ionic       (   -0.0000,   -0.0000,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,   -0.0001,   -0.0001 ) au
-|mu| =     0.0001 au,       0.0003 Debye
+mu   =  (   -0.0000,    0.0000,   -0.0000 ) au
+|mu| =     0.0000 au,       0.0001 Debye
 
 
-Translation force removed: (   -0.00000   -0.00000    0.00000)
+Translation force removed: (    0.00000   -0.00000    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 Si   (    0.00000    0.00000    0.00000 )
-        2 Si   (   -0.00000   -0.00002   -0.00000 )
-        3 Si   (    0.00000   -0.00000   -0.00000 )
-        4 Si   (   -0.00000    0.00002    0.00000 )
-        5 C    (   -0.00003   -0.00002    0.00001 )
-        6 C    (   -0.00002    0.00002   -0.00005 )
-        7 C    (    0.00003   -0.00003   -0.00001 )
-        8 C    (    0.00001    0.00003    0.00005 )
-        C.O.M. (    0.00000   -0.00000    0.00000 )
+        1 Si   (    0.000000   -0.000000    0.000002 )
+        2 Si   (   -0.000000   -0.000001   -0.000002 )
+        3 Si   (    0.000000   -0.000000   -0.000000 )
+        4 Si   (   -0.000000    0.000001    0.000000 )
+        5 C    (    0.000001    0.000004    0.000002 )
+        6 C    (   -0.000003   -0.000003   -0.000002 )
+        7 C    (    0.000003   -0.000004   -0.000001 )
+        8 C    (   -0.000001    0.000004    0.000000 )
+        C.O.M. (    0.000000    0.000000    0.000000 )
           ===============================================
-          |F|       =   0.104042E-03
-          |F|/nion  =   0.130052E-04
-          max|Fatom|=   0.570317E-04 (   0.003eV/Angstrom)
+          |F|       =   0.932015E-05
+          |F|/nion  =   0.116502E-05
+          max|Fatom|=   0.511472E-05 (   0.000eV/Angstrom)
 
 
- pseudopotential is not correctly formatted:Si.vpp2                                           
-
+ pseudopotential is not correctly formatted:
+ Si.vpp2                                           
+ 
  Outputing formatted_stress_filename: ./Si.vpp2
- pseudopotential is not correctly formatted:C.vpp2                                            
-
+ pseudopotential is not correctly formatted:
+ C.vpp2                                            
+ 
  Outputing formatted_stress_filename: ./C.vpp2
 
 
@@ -6896,69 +6942,71 @@ Translation force removed: (   -0.00000   -0.00000    0.00000)
 
 
           ============= total gradient ==============
-      S =  (    0.00777    0.00000   -0.00000 )
-           (    0.00000    0.00777    0.00000 )
-           (   -0.00000    0.00000    0.00777 )
+      S =  (    0.00777   -0.00000    0.00000 )
+           (   -0.00000    0.00777   -0.00000 )
+           (    0.00000   -0.00000    0.00777 )
           ===================================================
-          |S|      = 0.13454E-01
+          |S|      = 0.13452E-01
           pressure = 0.777E-02 au
-                   = 0.229E+01 Mbar
-                   = 0.229E+03 GPa
+                   = 0.228E+01 Mbar
+                   = 0.228E+03 GPa
                    = 0.226E+07 atm
 
-
+ 
        dE/da     =     0.00777
        dE/db     =     0.00777
        dE/dc     =     0.00777
-       dE/dalpha =    -0.00000
-       dE/dbeta  =     0.00000
-       dE/dgamma =    -0.00000
-
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+       dE/dalpha =     0.00000
+       dE/dbeta  =    -0.00000
+       dE/dgamma =     0.00000
+ 
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si            2.172713      2.172699      2.172703
-Si            0.000005      0.000088     -2.172703
-Si           -0.000005     -2.172698      0.000001
-Si           -2.172713     -0.000087     -0.000001
-C            -1.086295     -1.086318     -1.086414
-C             1.086411      1.086325     -1.086235
-C             1.086277     -1.086303      1.086402
-C            -1.086393      1.086299      1.086245
+ 
+                        8
+ 
+Si            2.172713     -2.172713      2.172707
+Si            0.000000      0.000003     -2.172707
+Si           -0.000001      2.172713      0.000002
+Si           -2.172713     -0.000003     -0.000002
+C            -1.086359     -1.086363     -1.086360
+C             1.086362      1.086362     -1.086354
+C             1.086351     -1.086350      1.086358
+C            -1.086355      1.086351      1.086356
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -6976,41 +7024,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01347   -0.08468   -0.06974    0.03792
+ 1   Si     1    0.01346   -0.01352   -0.07254    0.08950
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01344   -0.08448   -0.06977    0.03788
+ 2   Si     1    0.01346   -0.01352   -0.07254    0.08950
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01345   -0.08446   -0.06983    0.03791
+ 3   Si     1    0.01346   -0.01352   -0.07254    0.08950
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01346   -0.08461   -0.06977    0.03789
+ 4   Si     1    0.01346   -0.01351   -0.07254    0.08950
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23655    0.35456    0.29256   -0.15891
+ 5   C      1    0.23654    0.05668    0.30416   -0.37526
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23651    0.35452    0.29254   -0.15889
+ 6   C      1    0.23654    0.05668    0.30416   -0.37526
                             s
- 7   C      0    0.00000    0.00004
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23656    0.35454    0.29258   -0.15892
+ 7   C      1    0.23655    0.05668    0.30416   -0.37526
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23655    0.35455    0.29256   -0.15893
+ 8   C      1    0.23654    0.05668    0.30416   -0.37526
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0135     2(Si  )   0.0134     3(Si  )   0.0134     4(Si  )   0.0135
-     5(C   )   0.2366     6(C   )   0.2365     7(C   )   0.2366     8(C   )   0.2366
+     1(Si  )   0.0135     2(Si  )   0.0135     3(Si  )   0.0135     4(Si  )   0.0135
+     5(C   )   0.2365     6(C   )   0.2365     7(C   )   0.2365     8(C   )   0.2365
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7026,43 +7074,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00001
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01348   -0.00724    0.06203    0.09787
+ 1   Si     1    0.01346    0.00673   -0.09046   -0.07230
                             s
- 2   Si     0    0.00000    0.00003
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01345   -0.00738    0.06201    0.09771
+ 2   Si     1    0.01346    0.00673   -0.09046   -0.07230
                             s
- 3   Si     0    0.00000    0.00001
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01347   -0.00741    0.06195    0.09784
+ 3   Si     1    0.01346    0.00674   -0.09046   -0.07230
                             s
- 4   Si     0    0.00000   -0.00003
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01343   -0.00725    0.06194    0.09769
+ 4   Si     1    0.01346    0.00673   -0.09046   -0.07230
                             s
- 5   C      0    0.00000    0.00006
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23656    0.03072   -0.25990   -0.40996
+ 5   C      1    0.23654   -0.02822    0.37927    0.30315
                             s
- 6   C      0    0.00000   -0.00003
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23656    0.03065   -0.25990   -0.40996
+ 6   C      1    0.23655   -0.02822    0.37927    0.30315
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23652    0.03065   -0.25984   -0.40995
+ 7   C      1    0.23654   -0.02822    0.37927    0.30315
                             s
- 8   C      0    0.00000   -0.00005
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23654    0.03074   -0.25985   -0.40996
+ 8   C      1    0.23655   -0.02822    0.37927    0.30315
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0135     2(Si  )   0.0134     3(Si  )   0.0135     4(Si  )   0.0134
-     5(C   )   0.2366     6(C   )   0.2366     7(C   )   0.2365     8(C   )   0.2365
+     1(Si  )   0.0135     2(Si  )   0.0135     3(Si  )   0.0135     4(Si  )   0.0135
+     5(C   )   0.2365     6(C   )   0.2365     7(C   )   0.2365     8(C   )   0.2365
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7078,43 +7126,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01347    0.07902   -0.06902    0.04963
+ 1   Si     1    0.01346   -0.11501    0.00324   -0.01475
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01347    0.07910   -0.06895    0.04955
+ 2   Si     1    0.01346   -0.11501    0.00323   -0.01475
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01345    0.07913   -0.06877    0.04962
+ 3   Si     1    0.01346   -0.11501    0.00323   -0.01476
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01343    0.07902   -0.06881    0.04954
+ 4   Si     1    0.01346   -0.11501    0.00323   -0.01475
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23651   -0.33149    0.28880   -0.20789
+ 5   C      1    0.23654    0.48222   -0.01356    0.06185
                             s
- 6   C      0    0.00000   -0.00005
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23656   -0.33154    0.28882   -0.20791
+ 6   C      1    0.23654    0.48222   -0.01356    0.06185
                             s
- 7   C      0    0.00000    0.00004
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23656   -0.33152    0.28883   -0.20791
+ 7   C      1    0.23654    0.48222   -0.01356    0.06185
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23654   -0.33150    0.28885   -0.20789
+ 8   C      1    0.23654    0.48222   -0.01356    0.06185
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0135     2(Si  )   0.0135     3(Si  )   0.0135     4(Si  )   0.0134
-     5(C   )   0.2365     6(C   )   0.2366     7(C   )   0.2366     8(C   )   0.2365
+     1(Si  )   0.0135     2(Si  )   0.0135     3(Si  )   0.0135     4(Si  )   0.0135
+     5(C   )   0.2365     6(C   )   0.2365     7(C   )   0.2365     8(C   )   0.2365
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7132,41 +7180,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.13228   -0.16043    0.32488    0.03153
+ 1   Si     1    0.10990    0.22820    0.10445   -0.21659
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.16230   -0.23708   -0.32489   -0.02342
+ 2   Si     1    0.09229   -0.21024   -0.10445   -0.19283
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.07076    0.23706    0.11649   -0.03153
+ 3   Si     1    0.10243    0.21023   -0.10641    0.21659
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.03987    0.16047   -0.11647    0.02341
+ 4   Si     1    0.10058   -0.22820    0.10641    0.19283
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.09362   -0.27229   -0.07969    0.11457
+ 5   C      1    0.14442    0.24921   -0.25120   -0.13862
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.20996    0.26244    0.07970    0.36706
+ 6   C      1    0.13768    0.24683    0.25120    0.11685
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.08218   -0.26246   -0.01313   -0.11457
+ 7   C      1    0.15854   -0.24683   -0.27999    0.13862
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.20903    0.27227    0.01313   -0.36706
+ 8   C      1    0.15415   -0.24921    0.27999   -0.11685
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1323     2(Si  )   0.1623     3(Si  )   0.0708     4(Si  )   0.0399
-     5(C   )   0.0936     6(C   )   0.2100     7(C   )   0.0822     8(C   )   0.2090
+     1(Si  )   0.1099     2(Si  )   0.0923     3(Si  )   0.1024     4(Si  )   0.1006
+     5(C   )   0.1444     6(C   )   0.1377     7(C   )   0.1585     8(C   )   0.1542
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7184,41 +7232,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.15076   -0.28260   -0.15092    0.21936
+ 1   Si     1    0.09633   -0.21639    0.09312    0.20208
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.03514    0.10915    0.15096    0.02092
+ 2   Si     1    0.11012   -0.24191   -0.09312   -0.20720
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.09952   -0.10917    0.19869   -0.21937
+ 3   Si     1    0.10418    0.24191    0.06944   -0.20208
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.11979    0.28261   -0.19872   -0.02092
+ 4   Si     1    0.09458    0.21639   -0.06944    0.20719
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.14458   -0.17450    0.11710    0.31688
+ 5   C      1    0.14779   -0.09538   -0.26339    0.26328
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.03871   -0.11663   -0.11711   -0.10674
+ 6   C      1    0.16494    0.10157    0.26339    0.29198
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.24183    0.11662    0.35753   -0.31687
+ 7   C      1    0.13368   -0.10157    0.23247   -0.26328
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.16967    0.17449   -0.35754    0.10674
+ 8   C      1    0.14839    0.09538   -0.23247   -0.29197
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1508     2(Si  )   0.0351     3(Si  )   0.0995     4(Si  )   0.1198
-     5(C   )   0.1446     6(C   )   0.0387     7(C   )   0.2418     8(C   )   0.1697
+     1(Si  )   0.0963     2(Si  )   0.1101     3(Si  )   0.1042     4(Si  )   0.0946
+     5(C   )   0.1478     6(C   )   0.1649     7(C   )   0.1337     8(C   )   0.1484
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7234,43 +7282,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00001
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.18400    0.16503    0.05805    0.39166
+ 1   Si     1    0.15145   -0.06340    0.36797   -0.10965
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00530   -0.04228   -0.05807   -0.01196
+ 2   Si     1    0.16757   -0.00716   -0.36797    0.17920
                             s
- 3   Si     0    0.00000    0.00001
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17186    0.04230   -0.12908   -0.39168
+ 3   Si     1    0.03107    0.00715    0.13782    0.10965
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.04404   -0.16503    0.12909    0.01197
+ 4   Si     1    0.05513    0.06340   -0.13782   -0.17920
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.20717   -0.18699   -0.37010   -0.18771
+ 5   C      1    0.17452   -0.34853    0.20905   -0.09668
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.21305   -0.27304    0.37010    0.03902
+ 6   C      1    0.14672    0.26427   -0.20904    0.18216
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.12394    0.27304    0.11892    0.18773
+ 7   C      1    0.09904   -0.26427   -0.14091    0.09668
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.05063    0.18699   -0.11892   -0.03901
+ 8   C      1    0.17451    0.34853    0.14090   -0.18216
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1840     2(Si  )   0.0053     3(Si  )   0.1719     4(Si  )   0.0440
-     5(C   )   0.2072     6(C   )   0.2131     7(C   )   0.1239     8(C   )   0.0506
+     1(Si  )   0.1514     2(Si  )   0.1676     3(Si  )   0.0311     4(Si  )   0.0551
+     5(C   )   0.1745     6(C   )   0.1467     7(C   )   0.0990     8(C   )   0.1745
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7286,43 +7334,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01160    0.01514   -0.10661   -0.00105
+ 1   Si     1    0.04557   -0.03405    0.15963    0.13759
                             s
- 2   Si     0    0.00000    0.00003
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.20086   -0.09544    0.10661   -0.42472
+ 2   Si     1    0.03069    0.05541   -0.15963    0.04623
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01062    0.09543    0.03887    0.00105
+ 3   Si     1    0.17382   -0.05541   -0.38964   -0.13759
                             s
- 4   Si     0    0.00000    0.00003
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.18213   -0.01514   -0.03886    0.42473
+ 4   Si     1    0.15512    0.03405    0.38964   -0.04623
                             s
- 5   C      0    0.00000   -0.00003
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.21282    0.29897   -0.32364    0.13674
+ 5   C      1    0.12028    0.02798   -0.00115   -0.34568
                             s
- 6   C      0    0.00000   -0.00003
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.15334    0.21689    0.32364   -0.03946
+ 6   C      1    0.16512   -0.25069    0.00115    0.31980
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.10172   -0.21688    0.18966   -0.13679
+ 7   C      1    0.19434    0.25069    0.10954    0.34568
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.12691   -0.29896   -0.18967    0.03950
+ 8   C      1    0.11506   -0.02798   -0.10954   -0.31980
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0116     2(Si  )   0.2009     3(Si  )   0.0106     4(Si  )   0.1821
-     5(C   )   0.2128     6(C   )   0.1533     7(C   )   0.1017     8(C   )   0.1269
+     1(Si  )   0.0456     2(Si  )   0.0307     3(Si  )   0.1738     4(Si  )   0.1551
+     5(C   )   0.1203     6(C   )   0.1651     7(C   )   0.1943     8(C   )   0.1151
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7340,41 +7388,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.06058   -0.12345    0.21288   -0.00445
+ 1   Si     1    0.12190    0.23667    0.14268    0.21337
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.16063    0.30842   -0.21287   -0.14208
+ 2   Si     1    0.08627    0.19718   -0.14268   -0.16439
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.12186   -0.30841   -0.16347    0.00444
+ 3   Si     1    0.09920   -0.19718    0.12165   -0.21337
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.06215    0.12348    0.16344    0.14208
+ 4   Si     1    0.09784   -0.23667   -0.12165    0.16440
                             s
- 5   C      0    0.00000    0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15085    0.05881    0.17825   -0.34002
+ 5   C      1    0.17584   -0.18979   -0.25276   -0.27556
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.05930    0.11869   -0.17824    0.11594
+ 6   C      1    0.14345    0.13046    0.25276   -0.25008
                             s
- 7   C      0    0.00000   -0.00003
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.24873   -0.11871    0.34501    0.34001
+ 7   C      1    0.13495   -0.13046    0.20492    0.27556
                             s
- 8   C      0    0.00000   -0.00003
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.13592   -0.05884   -0.34500   -0.11592
+ 8   C      1    0.14055    0.18979   -0.20492    0.25008
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0606     2(Si  )   0.1606     3(Si  )   0.1219     4(Si  )   0.0621
-     5(C   )   0.1508     6(C   )   0.0593     7(C   )   0.2487     8(C   )   0.1359
+     1(Si  )   0.1219     2(Si  )   0.0863     3(Si  )   0.0992     4(Si  )   0.0978
+     5(C   )   0.1758     6(C   )   0.1434     7(C   )   0.1349     8(C   )   0.1406
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7386,47 +7434,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13394E+01 E= 0.23892E+00 (   6.501eV)
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13394E+01 E= 0.23893E+00 (   6.502eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.06857   -0.23299   -0.11925   -0.00807
+ 1   Si     1    0.08266    0.20618   -0.04214    0.19590
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.04359   -0.16871    0.11927    0.02996
+ 2   Si     1    0.12087   -0.24059    0.04214    0.24742
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.13319    0.16874   -0.32351    0.00808
+ 3   Si     1    0.09710    0.24059    0.02903   -0.19590
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.15985    0.23300    0.32352   -0.02996
+ 4   Si     1    0.10457   -0.20618   -0.02903   -0.24742
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.08315    0.25496    0.06196    0.11962
+ 5   C      1    0.12934   -0.26061   -0.23944    0.06396
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.21783   -0.28149   -0.06199    0.36709
+ 6   C      1    0.13427   -0.27649    0.23944   -0.02227
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.09379    0.28148    0.01588   -0.11962
+ 7   C      1    0.17165    0.27649   -0.30185   -0.06396
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.20002   -0.25498   -0.01590   -0.36709
+ 8   C      1    0.15953    0.26061    0.30185    0.02227
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0686     2(Si  )   0.0436     3(Si  )   0.1332     4(Si  )   0.1599
-     5(C   )   0.0832     6(C   )   0.2178     7(C   )   0.0938     8(C   )   0.2000
+     1(Si  )   0.0827     2(Si  )   0.1209     3(Si  )   0.0971     4(Si  )   0.1046
+     5(C   )   0.1293     6(C   )   0.1343     7(C   )   0.1717     8(C   )   0.1595
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7438,98 +7486,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18362E+01 E= 0.64042E-01 (   1.743eV)
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18362E+01 E= 0.64041E-01 (   1.743eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19284   -0.43913
+ 1   Si     0    0.11311   -0.33633
                             px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00001
+ 1   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 2   Si     0    0.02019    0.14208
+ 2   Si     0    0.03989    0.19972
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00001    0.00004
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.03944    0.19861
+ 3   Si     0    0.02406   -0.15510
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00001   -0.00001
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.00969    0.09845
+ 4   Si     0    0.08510    0.29171
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00003
+ 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 5   C      0    0.00000    0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18447   -0.28578   -0.24917   -0.20176
-                            s
- 6   C      0    0.00000    0.00002
-                            px         pz         py
- 6   C      1    0.18446    0.28577   -0.24918    0.20175
-                            s
- 7   C      0    0.00000    0.00002
-                            px         pz         py
- 7   C      1    0.18446    0.28578    0.24917   -0.20176
-                            s
- 8   C      0    0.00000    0.00002
-                            px         pz         py
- 8   C      1    0.18446   -0.28576    0.24918    0.20175
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1928     2(Si  )   0.0202     3(Si  )   0.0394     4(Si  )   0.0097
-     5(C   )   0.1845     6(C   )   0.1845     7(C   )   0.1845     8(C   )   0.1845
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2622    0.7378    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18362E+01 E= 0.64040E-01 (   1.743eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00185    0.04297
-                            px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00001   -0.00003
-                            s
- 2   Si     0    0.11160   -0.33406
-                            px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00000   -0.00005
-                            s
- 3   Si     0    0.14148    0.37614
-                            px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00001
-                            s
- 4   Si     0    0.00723   -0.08504
-                            px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00008
-                            s
- 5   C      0    0.00000   -0.00001
-                            px         pz         py
- 5   C      1    0.18447   -0.03528   -0.24419    0.35156
+ 5   C      1    0.18446   -0.03742   -0.11459   -0.41223
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18445    0.03531   -0.24417   -0.35155
+ 6   C      1    0.18446    0.03742   -0.11459    0.41223
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18447    0.03528    0.24419    0.35156
+ 7   C      1    0.18446    0.03742    0.11459   -0.41222
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18446   -0.03531    0.24417   -0.35155
+ 8   C      1    0.18446   -0.03742    0.11459    0.41223
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.1116     3(Si  )   0.1415     4(Si  )   0.0072
+     1(Si  )   0.1131     2(Si  )   0.0399     3(Si  )   0.0241     4(Si  )   0.0851
      5(C   )   0.1845     6(C   )   0.1845     7(C   )   0.1845     8(C   )   0.1845
 
 
@@ -7542,46 +7538,98 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18363E+01 E= 0.64039E-01 (   1.743eV)
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18362E+01 E= 0.64041E-01 (   1.743eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00194   -0.04401
+ 1   Si     0    0.05664   -0.23799
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00001   -0.00004
+ 1   Si     1    0.00000   -0.00000    0.00001   -0.00000
                             s
- 2   Si     0    0.06483   -0.25462
+ 2   Si     0    0.05252   -0.22917
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00001    0.00005
+ 2   Si     1    0.00000    0.00000   -0.00001   -0.00000
                             s
- 3   Si     0    0.01569   -0.12527
+ 3   Si     0    0.14569    0.38170
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00005
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.17969    0.42390
+ 4   Si     0    0.00730    0.08546
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18445    0.31866   -0.25050   -0.14198
+ 5   C      1    0.18446   -0.12795   -0.39187    0.12055
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18447   -0.31867   -0.25050    0.14201
+ 6   C      1    0.18446    0.12795   -0.39187   -0.12055
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18445   -0.31866    0.25050   -0.14198
+ 7   C      1    0.18446    0.12795    0.39187    0.12055
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18447    0.31867    0.25051    0.14201
+ 8   C      1    0.18446   -0.12795    0.39187   -0.12055
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0019     2(Si  )   0.0648     3(Si  )   0.0157     4(Si  )   0.1797
+     1(Si  )   0.0566     2(Si  )   0.0525     3(Si  )   0.1457     4(Si  )   0.0073
+     5(C   )   0.1845     6(C   )   0.1845     7(C   )   0.1845     8(C   )   0.1845
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2622    0.7378    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18362E+01 E= 0.64041E-01 (   1.743eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.02686    0.16390
+                            px         pz         py
+ 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 2   Si     0    0.10421   -0.32282
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000   -0.00000    0.00000
+                            s
+ 3   Si     0    0.02687   -0.16391
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 4   Si     0    0.10422    0.32283
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.18446    0.40828   -0.13331   -0.00001
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.18446   -0.40828   -0.13331    0.00001
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.18446   -0.40828    0.13331   -0.00001
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18446    0.40828    0.13331    0.00001
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0269     2(Si  )   0.1042     3(Si  )   0.0269     4(Si  )   0.1042
      5(C   )   0.1845     6(C   )   0.1845     7(C   )   0.1845     8(C   )   0.1845
 
 
@@ -7598,43 +7646,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17256   -0.29038    0.28916   -0.06798
+ 1   Si     1    0.17256   -0.26880    0.22289   -0.22500
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17257    0.29039    0.28917    0.06798
+ 2   Si     1    0.17256    0.26880    0.22289    0.22500
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17256    0.29039   -0.28916   -0.06798
+ 3   Si     1    0.17256    0.26880   -0.22289   -0.22500
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17255   -0.29038   -0.28915    0.06798
+ 4   Si     1    0.17256   -0.26880   -0.22289    0.22500
                             s
- 5   C      0    0.00215    0.04636
+ 5   C      0    0.03294    0.18148
                             px         pz         py
- 5   C      1    0.00000    0.00001    0.00001    0.00000
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 6   C      0    0.18817   -0.43378
+ 6   C      0    0.23051   -0.48012
                             px         pz         py
- 6   C      1    0.00000   -0.00002   -0.00005    0.00001
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 7   C      0    0.00200    0.04472
+ 7   C      0    0.01439    0.11998
                             px         pz         py
- 7   C      1    0.00000    0.00002    0.00000    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.11745    0.34270
+ 8   C      0    0.03192    0.17866
                             px         pz         py
- 8   C      1    0.00000   -0.00002   -0.00005   -0.00001
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1726     2(Si  )   0.1726     3(Si  )   0.1726     4(Si  )   0.1726
-     5(C   )   0.0021     6(C   )   0.1882     7(C   )   0.0020     8(C   )   0.1174
+     5(C   )   0.0329     6(C   )   0.2305     7(C   )   0.0144     8(C   )   0.0319
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7652,41 +7700,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17256   -0.16112   -0.07346    0.37577
+ 1   Si     1    0.17256    0.01798   -0.28390   -0.30272
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17256    0.16112   -0.07346   -0.37577
+ 2   Si     1    0.17256   -0.01798   -0.28390    0.30272
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17256    0.16112    0.07347    0.37577
+ 3   Si     1    0.17256   -0.01798    0.28390   -0.30272
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17256   -0.16112    0.07347   -0.37577
+ 4   Si     1    0.17256    0.01798    0.28390    0.30272
                             s
- 5   C      0    0.00895   -0.09458
+ 5   C      0    0.14511    0.38093
                             px         pz         py
- 5   C      1    0.00000    0.00002   -0.00002   -0.00001
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 6   C      0    0.03725    0.19301
+ 6   C      0    0.00000   -0.00057
                             px         pz         py
- 6   C      1    0.00000   -0.00002   -0.00000   -0.00001
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.16718   -0.40888
+ 7   C      0    0.00061    0.02466
                             px         pz         py
- 7   C      1    0.00000    0.00001    0.00001   -0.00003
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.09638    0.31045
+ 8   C      0    0.16404   -0.40502
                             px         pz         py
- 8   C      1    0.00000    0.00001    0.00001   -0.00003
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1726     2(Si  )   0.1726     3(Si  )   0.1726     4(Si  )   0.1726
-     5(C   )   0.0089     6(C   )   0.0373     7(C   )   0.1672     8(C   )   0.0964
+     5(C   )   0.1451     6(C   )   0.0000     7(C   )   0.0006     8(C   )   0.1640
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7702,43 +7750,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17256    0.24955    0.28904    0.16351
+ 1   Si     1    0.17256    0.31620    0.20563   -0.17406
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17256   -0.24955    0.28904   -0.16351
+ 2   Si     1    0.17256   -0.31620    0.20563    0.17405
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17256   -0.24955   -0.28905    0.16351
+ 3   Si     1    0.17256   -0.31620   -0.20563   -0.17406
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17257    0.24956   -0.28905   -0.16351
+ 4   Si     1    0.17256    0.31620   -0.20563    0.17405
                             s
- 5   C      0    0.22122   -0.47035
+ 5   C      0    0.05428   -0.23297
                             px         pz         py
- 5   C      1    0.00000   -0.00002    0.00001   -0.00002
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 6   C      0    0.00690    0.08308
+ 6   C      0    0.00181   -0.04252
                             px         pz         py
- 6   C      1    0.00000    0.00001   -0.00003   -0.00000
+ 6   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 7   C      0    0.06314    0.25127
+ 7   C      0    0.21732    0.46617
                             px         pz         py
- 7   C      1    0.00000   -0.00003    0.00002   -0.00000
+ 7   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 8   C      0    0.01849    0.13600
+ 8   C      0    0.03636   -0.19067
                             px         pz         py
- 8   C      1    0.00000    0.00001   -0.00002   -0.00001
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1726     2(Si  )   0.1726     3(Si  )   0.1726     4(Si  )   0.1726
-     5(C   )   0.2212     6(C   )   0.0069     7(C   )   0.0631     8(C   )   0.0185
+     5(C   )   0.0543     6(C   )   0.0018     7(C   )   0.2173     8(C   )   0.0364
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -7764,7 +7812,7 @@ NO  ATOM  L  POPULATION
                             s
  3   Si     0    0.15180   -0.38962
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
  4   Si     0    0.15180   -0.38962
                             px         pz         py
@@ -7772,11 +7820,11 @@ NO  ATOM  L  POPULATION
                             s
  5   C      0    0.09820   -0.31336
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
                             s
  6   C      0    0.09820   -0.31336
                             px         pz         py
- 6   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  7   C      0    0.09820   -0.31336
                             px         pz         py
@@ -7784,7 +7832,7 @@ NO  ATOM  L  POPULATION
                             s
  8   C      0    0.09820   -0.31336
                             px         pz         py
- 8   C      1    0.00000    0.00000    0.00000    0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -7797,22 +7845,22 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51429    0.34842    1.16587
- 1   Si     DOWN    1.51429    0.34842    1.16587
- 2   Si     UP      1.51427    0.34842    1.16585
- 2   Si     DOWN    1.51427    0.34842    1.16585
+ 1   Si     UP      1.51428    0.34842    1.16586
+ 1   Si     DOWN    1.51428    0.34842    1.16586
+ 2   Si     UP      1.51428    0.34842    1.16586
+ 2   Si     DOWN    1.51428    0.34842    1.16586
  3   Si     UP      1.51428    0.34842    1.16586
  3   Si     DOWN    1.51428    0.34842    1.16586
- 4   Si     UP      1.51426    0.34842    1.16585
- 4   Si     DOWN    1.51426    0.34842    1.16585
+ 4   Si     UP      1.51428    0.34842    1.16586
+ 4   Si     DOWN    1.51428    0.34842    1.16586
  5   C      UP      2.48572    0.33052    2.15521
  5   C      DOWN    2.48572    0.33052    2.15521
  6   C      UP      2.48572    0.33052    2.15521
@@ -7830,7 +7878,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.97%      83.03%       0.00%       0.00% 
   UP       16.97%      83.03%       0.00%       0.00% 
  TOTAL     16.97%      83.03%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -7839,72 +7887,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.745       4.000       1.255
-     2  Si        -2.744       4.000       1.256
-     3  Si        -2.745       4.000       1.255
-     4  Si        -2.744       4.000       1.256
-     5  C         -5.255       4.000      -1.255
-     6  C         -5.256       4.000      -1.256
-     7  C         -5.256       4.000      -1.256
-     8  C         -5.256       4.000      -1.256
+     1  Si        -2.596       4.000       1.404
+     2  Si        -2.596       4.000       1.404
+     3  Si        -2.596       4.000       1.404
+     4  Si        -2.596       4.000       1.404
+     5  C         -5.404       4.000      -1.404
+     6  C         -5.404       4.000      -1.404
+     7  C         -5.404       4.000      -1.404
+     8  C         -5.404       4.000      -1.404
      Total Q     -32.000      32.000      -0.000
-
-
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -2.366       6.386      -6.765
-     2  Si         4.000      -2.353       6.363      -6.754
-     3  Si         4.000      -2.364       6.383      -6.763
-     4  Si         4.000      -2.360       6.376      -6.760
-     5  C          4.000      -0.001       0.814      -6.068
-     6  C          4.000      -0.013       0.834      -6.077
-     7  C          4.000      -0.007       0.826      -6.074
-     8  C          4.000      -0.007       0.826      -6.074
+     1  Si         4.000       2.155      -1.363      -3.388
+     2  Si         4.000       2.155      -1.363      -3.388
+     3  Si         4.000       2.155      -1.363      -3.388
+     4  Si         4.000       2.155      -1.363      -3.388
+     5  C          4.000       1.984      -2.322      -5.066
+     6  C          4.000       1.984      -2.322      -5.066
+     7  C          4.000       1.984      -2.322      -5.066
+     8  C          4.000       1.984      -2.322      -5.066
 
 
 === Electric Field at Atoms ===
 
       1 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00001 )
-                    (electronic)   =(    0.00000    0.00001    0.00001 )
-      2 Si   Atomic Electric Field =(   -0.00000   -0.00002   -0.00000 )
-                    (ion)          =(    0.00000    0.00005    0.00001 )
-                    (electronic)   =(   -0.00000   -0.00008   -0.00001 )
-      3 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
-                    (ion)          =(   -0.00000    0.00001    0.00000 )
-                    (electronic)   =(    0.00000   -0.00001   -0.00000 )
-      4 Si   Atomic Electric Field =(   -0.00000    0.00002    0.00000 )
-                    (ion)          =(    0.00000   -0.00005   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00008    0.00000 )
-      5 C    Atomic Electric Field =(    0.00003    0.00006    0.00003 )
-                    (ion)          =(   -0.00001   -0.00003   -0.00002 )
-                    (electronic)   =(    0.00004    0.00009    0.00005 )
-      6 C    Atomic Electric Field =(   -0.00000   -0.00006    0.00006 )
-                    (ion)          =(    0.00001    0.00003   -0.00002 )
-                    (electronic)   =(   -0.00002   -0.00009    0.00008 )
-      7 C    Atomic Electric Field =(   -0.00003    0.00006   -0.00003 )
-                    (ion)          =(    0.00001   -0.00003    0.00002 )
-                    (electronic)   =(   -0.00004    0.00009   -0.00005 )
-      8 C    Atomic Electric Field =(    0.00001   -0.00006   -0.00006 )
-                    (ion)          =(   -0.00001    0.00003    0.00002 )
-                    (electronic)   =(    0.00002   -0.00009   -0.00008 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      2 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      3 Si   Atomic Electric Field =(    0.00000    0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000    0.00000 )
+                    (electronic)   =(    0.00000    0.00000   -0.00000 )
+      4 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      6 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      7 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      8 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -7912,46 +7960,51 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.480423E+00
-  main loop   :   0.172670E+01
-  epilogue    :   0.318214E+00
-  total       :   0.252533E+01
-  cputime/step:   0.187684E-01       (      92 evalulations,      41 linesearches)
+  prologue    :   0.132211E+00
+  main loop   :   0.614385E+01
+  epilogue    :   0.158061E+00
+  total       :   0.643412E+01
+  cputime/step:   0.590755E-02       (    1040 evalulations,     166 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.252789E+01  0.274770E-01       100.0 %
-  i/o time                   :   0.377761E+00  0.410610E-02        14.9 %
-  FFTs                       :   0.274305E-01  0.298157E-03         1.1 %
-  dot products               :   0.112433E+00  0.122209E-02         4.4 %
-  geodesic                   :   0.213897E+00  0.232497E-02         8.5 %
-  ffm_dgemm                  :   0.243963E-01  0.265177E-03         1.0 %
-  fmf_dgemm                  :   0.167521E+00  0.182088E-02         6.6 %
-  m_diagonalize              :   0.421639E-02  0.458304E-04         0.2 %
-  exchange correlation       :   0.672829E-01  0.731336E-03         2.7 %
-  local pseudopotentials     :   0.717878E-03  0.780303E-05         0.0 %
-  non-local pseudopotentials :   0.204929E+00  0.222749E-02         8.1 %
-  hartree potentials         :   0.280991E-02  0.305425E-04         0.1 %
-  ion-ion interaction        :   0.352724E+00  0.383396E-02        14.0 %
-  structure factors          :   0.293017E-01  0.318497E-03         1.2 %
-  phase factors              :   0.169267E-04  0.183986E-06         0.0 %
-  masking and packing        :   0.473160E-01  0.514305E-03         1.9 %
-  queue fft                  :   0.288840E+00  0.313957E-02        11.4 %
-  queue fft (serial)         :   0.200380E+00  0.217804E-02         7.9 %
-  queue fft (message passing):   0.791398E-01  0.860215E-03         3.1 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:22 2013  <<<
+  total time                 :   0.643612E+01  0.618858E-02       100.0 %
+  i/o time                   :   0.125693E+00  0.120859E-03         2.0 %
+  FFTs                       :   0.310012E+00  0.298088E-03         4.8 %
+  dot products               :   0.463837E+00  0.445998E-03         7.2 %
+  geodesic                   :   0.659254E+00  0.633898E-03        10.2 %
+  ffm_dgemm                  :   0.321249E-01  0.308893E-04         0.5 %
+  fmf_dgemm                  :   0.161393E+00  0.155185E-03         2.5 %
+  mmm_dgemm                  :   0.567300E-02  0.545481E-05         0.1 %
+  m_diagonalize              :   0.131134E-01  0.126091E-04         0.2 %
+  exchange correlation       :   0.288049E+00  0.276970E-03         4.5 %
+  local pseudopotentials     :   0.503137E-03  0.483786E-06         0.0 %
+  non-local pseudopotentials :   0.384148E+00  0.369373E-03         6.0 %
+  hartree potentials         :   0.180800E-01  0.173846E-04         0.3 %
+  ion-ion interaction        :   0.881071E-01  0.847183E-04         1.4 %
+  structure factors          :   0.476347E-01  0.458026E-04         0.7 %
+  phase factors              :   0.159860E-04  0.153712E-07         0.0 %
+  masking and packing        :   0.107481E+01  0.103347E-02        16.7 %
+  queue fft                  :   0.388057E+01  0.373132E-02        60.3 %
+  queue fft (serial)         :   0.837442E+00  0.805233E-03        13.0 %
+  queue fft (message passing):   0.299883E+01  0.288349E-02        46.6 %
+  non-local psp FFM          :   0.237496E+00  0.228362E-03         3.7 %
+  non-local psp FMF          :   0.882398E-01  0.848460E-04         1.4 %
+  non-local psp FFM A        :   0.169401E-01  0.162886E-04         0.3 %
+  non-local psp FFM B        :   0.180592E+00  0.173646E-03         2.8 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:37 2023  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2     -38.35639546 -9.1D-04  0.00777  0.00235  0.00860  0.02851     14.8
+@    2     -38.35639557 -9.1D-04  0.00777  0.00234  0.00860  0.02851     38.3
                                                                     
 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -7962,13 +8015,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:22 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:37 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -7982,18 +8037,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -8009,7 +8057,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -8017,36 +8065,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
       lattice:    a1=<   8.207   0.000  -0.000 >
-                  a2=<   0.000   8.207  -0.000 >
-                  a3=<  -0.000  -0.000   8.207 >
+                  a2=<   0.000   8.207   0.000 >
+                  a3=<  -0.000   0.000   8.207 >
       reciprocal: b1=<   0.766  -0.000   0.000 >
-                  b2=<  -0.000   0.766   0.000 >
-                  b3=<   0.000   0.000   0.766 >
+                  b2=<  -0.000   0.766  -0.000 >
+                  b3=<   0.000  -0.000   0.766 >
       lattice:    a=       8.207 b=      8.207 c=       8.207
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       552.7
 
-      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.61  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.61  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.09108798)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -8057,124 +8105,128 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:22 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:37 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835650194E+02   -0.39635E-07    0.16240E-05
-      20   -0.3835650200E+02   -0.79240E-09    0.58424E-09
+      10   -0.3835650187E+02   -0.58840E-07    0.17060E-05
+      20   -0.3835650193E+02   -0.35527E-14    0.20625E-08
+      30   -0.3835650204E+02   -0.76397E-09    0.26732E-08
+     -  10 steepest descent iterations performed
+      40   -0.3835650206E+02   -0.10658E-13    0.30481E-09
+      50   -0.3835650206E+02   -0.49123E-10    0.17554E-09
+     -  10 steepest descent iterations performed
+      60   -0.3835650206E+02   -0.35527E-14    0.17129E-11
+      70   -0.3835650206E+02   -0.47109E-11    0.13004E-10
+     -  10 steepest descent iterations performed
+      80   -0.3835650206E+02   -0.45475E-12    0.90693E-12
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:23 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:40 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835650200E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.4918898939E+01 (    0.30743E+00/electron)
- hartree   energy    :   0.5041307954E+01 (    0.31508E+00/electron)
- exc-corr  energy    :  -0.1228853511E+02 (   -0.76803E+00/electron)
- ion-ion   energy    :  -0.4200848859E+02 (   -0.52511E+01/ion)
+ total     energy    :  -0.3835650206E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.4918913884E+01 (    0.30743E+00/electron)
+ hartree   energy    :   0.5041310789E+01 (    0.31508E+00/electron)
+ exc-corr  energy    :  -0.1228853928E+02 (   -0.76803E+00/electron)
+ ion-ion   energy    :  -0.4200850208E+02 (   -0.52511E+01/ion)
 
- kinetic (planewave) :   0.2419569901E+02 (    0.15122E+01/electron)
- V_local (planewave) :  -0.1589458621E+02 (   -0.99341E+00/electron)
- V_nl    (planewave) :   0.2598100942E+01 (    0.16238E+00/electron)
- V_Coul  (planewave) :   0.1008261591E+02 (    0.63016E+00/electron)
- V_xc.   (planewave) :  -0.1606293071E+02 (   -0.10039E+01/electron)
- Virial Coefficient  :  -0.7967035821E+00
+ kinetic (planewave) :   0.2419571132E+02 (    0.15122E+01/electron)
+ V_local (planewave) :  -0.1589458511E+02 (   -0.99341E+00/electron)
+ V_nl    (planewave) :   0.2598102293E+01 (    0.16238E+00/electron)
+ V_Coul  (planewave) :   0.1008262158E+02 (    0.63016E+00/electron)
+ V_xc.   (planewave) :  -0.1606293620E+02 (   -0.10039E+01/electron)
+ Virial Coefficient  :  -0.7967030678E+00
 
  orbital energies:
-     0.3637979E+00 (   9.900eV)
-     0.3637979E+00 (   9.900eV)
-     0.3637978E+00 (   9.900eV)
-     0.2396132E+00 (   6.520eV)
-     0.2396123E+00 (   6.520eV)
-     0.2396116E+00 (   6.520eV)
-     0.2396092E+00 (   6.520eV)
-     0.2396087E+00 (   6.520eV)
-     0.2396078E+00 (   6.520eV)
-     0.6464525E-01 (   1.759eV)
-     0.6464439E-01 (   1.759eV)
-     0.6464396E-01 (   1.759eV)
-    -0.1697576E-01 (  -0.462eV)
-    -0.1697576E-01 (  -0.462eV)
-    -0.1697576E-01 (  -0.462eV)
-    -0.2126133E+00 (  -5.786eV)
+     0.3637985E+00 (   9.900eV)
+     0.3637984E+00 (   9.900eV)
+     0.3637984E+00 (   9.900eV)
+     0.2396110E+00 (   6.520eV)
+     0.2396110E+00 (   6.520eV)
+     0.2396110E+00 (   6.520eV)
+     0.2396109E+00 (   6.520eV)
+     0.2396109E+00 (   6.520eV)
+     0.2396109E+00 (   6.520eV)
+     0.6464495E-01 (   1.759eV)
+     0.6464494E-01 (   1.759eV)
+     0.6464492E-01 (   1.759eV)
+    -0.1697529E-01 (  -0.462eV)
+    -0.1697530E-01 (  -0.462eV)
+    -0.1697530E-01 (  -0.462eV)
+    -0.2126130E+00 (  -5.786eV)
 
- Total PSPW energy   :  -0.3835650200E+02
+ Total PSPW energy     :  -0.3835650206E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0000,    0.0000 )
-spin down   (    0.0000,    0.0000,    0.0000 )
-     total  (    0.0000,    0.0000,    0.0000 )
-ionic       (    0.0000,    0.0000,   -0.0000 )
-crystal     (    0.0000,    0.0000,   -0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (   -0.0000,   -0.0001,   -0.0001 ) au
-|mu| =     0.0001 au,       0.0002 Debye
+spin up     (   -0.0000,    0.0000,    0.0000 )
+spin down   (   -0.0000,    0.0000,    0.0000 )
+     total  (   -0.0000,    0.0000,    0.0000 )
+ionic       (   -0.0000,    0.0000,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,   -0.0001,   -0.0001 ) au
-|mu| =     0.0001 au,       0.0002 Debye
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+mu   =  (   -0.0000,    0.0000,   -0.0000 ) au
+|mu| =     0.0000 au,       0.0000 Debye
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si            2.171423      2.171415      2.171417
-Si            0.000003      0.000048     -2.171417
-Si           -0.000003     -2.171415      0.000001
-Si           -2.171423     -0.000048     -0.000001
-C            -1.085676     -1.085688     -1.085741
-C             1.085741      1.085691     -1.085642
-C             1.085667     -1.085679      1.085735
-C            -1.085731      1.085676      1.085648
+ 
+                        8
+ 
+Si            2.171422     -2.171423      2.171420
+Si            0.000000      0.000001     -2.171420
+Si           -0.000000      2.171423      0.000001
+Si           -2.171423     -0.000001     -0.000001
+C            -1.085712     -1.085714     -1.085712
+C             1.085713      1.085713     -1.085711
+C             1.085709     -1.085709      1.085712
+C            -1.085711      1.085710      1.085711
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -8192,35 +8244,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01343    0.08499    0.06932   -0.03742
+ 1   Si     1    0.01342    0.04429    0.06969   -0.08122
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01340    0.08482    0.06934   -0.03740
+ 2   Si     1    0.01342    0.04430    0.06969   -0.08123
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01341    0.08481    0.06940   -0.03741
+ 3   Si     1    0.01342    0.04430    0.06969   -0.08122
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01343    0.08495    0.06937   -0.03740
+ 4   Si     1    0.01342    0.04429    0.06969   -0.08123
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23659   -0.35649   -0.29125    0.15709
+ 5   C      1    0.23658   -0.18602   -0.29265    0.34109
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23657   -0.35647   -0.29124    0.15708
+ 6   C      1    0.23658   -0.18602   -0.29265    0.34109
                             s
- 7   C      0    0.00000   -0.00003
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23659   -0.35648   -0.29126    0.15710
+ 7   C      1    0.23658   -0.18602   -0.29265    0.34109
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23659   -0.35649   -0.29125    0.15710
+ 8   C      1    0.23658   -0.18602   -0.29265    0.34109
 
 
 === DISTRIBUTION ===
@@ -8242,37 +8294,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01343    0.00671   -0.06125   -0.09816
+ 1   Si     1    0.01342   -0.01330    0.09081    0.07066
                             s
- 2   Si     0    0.00000   -0.00002
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01341    0.00685   -0.06124   -0.09804
+ 2   Si     1    0.01342   -0.01331    0.09081    0.07066
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01342    0.00687   -0.06119   -0.09815
+ 3   Si     1    0.01342   -0.01331    0.09081    0.07066
                             s
- 4   Si     0    0.00000    0.00002
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01340    0.00672   -0.06119   -0.09803
+ 4   Si     1    0.01342   -0.01330    0.09081    0.07066
                             s
- 5   C      0    0.00000   -0.00005
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23660   -0.02852    0.25709    0.41193
+ 5   C      1    0.23658    0.05589   -0.38135   -0.29671
                             s
- 6   C      0    0.00000    0.00003
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23659   -0.02848    0.25709    0.41193
+ 6   C      1    0.23658    0.05589   -0.38135   -0.29671
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23657   -0.02848    0.25706    0.41192
+ 7   C      1    0.23658    0.05589   -0.38135   -0.29671
                             s
- 8   C      0    0.00000    0.00003
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23658   -0.02854    0.25706    0.41193
+ 8   C      1    0.23658    0.05589   -0.38135   -0.29671
 
 
 === DISTRIBUTION ===
@@ -8296,35 +8348,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01343    0.07846   -0.06981    0.04896
+ 1   Si     1    0.01342   -0.10619    0.01769   -0.04274
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01343    0.07855   -0.06977    0.04890
+ 2   Si     1    0.01342   -0.10619    0.01769   -0.04274
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01342    0.07857   -0.06961    0.04896
+ 3   Si     1    0.01342   -0.10619    0.01769   -0.04274
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01339    0.07846   -0.06963    0.04890
+ 4   Si     1    0.01342   -0.10619    0.01769   -0.04273
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23657   -0.32967    0.29269   -0.20547
+ 5   C      1    0.23658    0.44593   -0.07428    0.17947
                             s
- 6   C      0    0.00000   -0.00003
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23659   -0.32970    0.29269   -0.20548
+ 6   C      1    0.23658    0.44593   -0.07428    0.17947
                             s
- 7   C      0    0.00000    0.00004
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23659   -0.32969    0.29270   -0.20549
+ 7   C      1    0.23658    0.44593   -0.07428    0.17947
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23658   -0.32968    0.29271   -0.20547
+ 8   C      1    0.23658    0.44593   -0.07428    0.17947
 
 
 === DISTRIBUTION ===
@@ -8346,43 +8398,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.13058    0.16484   -0.32016   -0.03009
+ 1   Si     1    0.18498    0.29640    0.13089   -0.28284
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.15968    0.23790    0.32016    0.02406
+ 2   Si     1    0.02630   -0.06010   -0.13089   -0.07456
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.07230   -0.23789   -0.12167    0.03009
+ 3   Si     1    0.09201    0.06010   -0.09166    0.28284
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.04256   -0.16487    0.12165   -0.02406
+ 4   Si     1    0.10182   -0.29640    0.09166    0.07456
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.09489    0.27135    0.07706   -0.12375
+ 5   C      1    0.12252    0.19278   -0.08981   -0.27801
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.20836   -0.26404   -0.07706   -0.36429
+ 6   C      1    0.06589    0.24031    0.08981   -0.00833
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.08517    0.26404    0.01144    0.12375
+ 7   C      1    0.25214   -0.24031   -0.34220    0.27801
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.20647   -0.27134   -0.01144    0.36429
+ 8   C      1    0.15433   -0.19278    0.34220    0.00833
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1306     2(Si  )   0.1597     3(Si  )   0.0723     4(Si  )   0.0426
-     5(C   )   0.0949     6(C   )   0.2084     7(C   )   0.0852     8(C   )   0.2065
+     1(Si  )   0.1850     2(Si  )   0.0263     3(Si  )   0.0920     4(Si  )   0.1018
+     5(C   )   0.1225     6(C   )   0.0659     7(C   )   0.2521     8(C   )   0.1543
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8398,43 +8450,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.14651    0.28547    0.15631   -0.20144
+ 1   Si     1    0.02008   -0.03163    0.08724    0.10711
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.03833   -0.11563   -0.15634   -0.02269
+ 2   Si     1    0.17770   -0.32539   -0.08724   -0.25341
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.09611    0.11564   -0.20532    0.20145
+ 3   Si     1    0.12973    0.32539    0.11127   -0.10711
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.12418   -0.28548    0.20534    0.02269
+ 4   Si     1    0.07760    0.03164   -0.11127    0.25341
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.14924    0.16549   -0.13472   -0.32203
+ 5   C      1    0.21145   -0.03163   -0.39642    0.23088
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.04292    0.10611    0.13472    0.11622
+ 6   C      1    0.24150    0.20892    0.39642    0.20176
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23839   -0.10611   -0.35133    0.32202
+ 7   C      1    0.09859   -0.20892    0.04046   -0.23088
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.16433   -0.16549    0.35134   -0.11622
+ 8   C      1    0.04334    0.03163   -0.04046   -0.20176
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1465     2(Si  )   0.0383     3(Si  )   0.0961     4(Si  )   0.1242
-     5(C   )   0.1492     6(C   )   0.0429     7(C   )   0.2384     8(C   )   0.1643
+     1(Si  )   0.0201     2(Si  )   0.1777     3(Si  )   0.1297     4(Si  )   0.0776
+     5(C   )   0.2115     6(C   )   0.2415     7(C   )   0.0986     8(C   )   0.0433
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8450,43 +8502,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.18617   -0.14925   -0.05406   -0.40121
+ 1   Si     1    0.13637   -0.14486    0.33968   -0.00038
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00471    0.04050    0.05408    0.01189
+ 2   Si     1    0.17243   -0.09749   -0.33968    0.21803
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17722   -0.04051    0.12083    0.40123
+ 3   Si     1    0.01865    0.09749   -0.09564    0.00038
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.03702    0.14925   -0.12084   -0.01190
+ 4   Si     1    0.07767    0.14486    0.09564   -0.21803
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.20115    0.19543    0.36527    0.17186
+ 5   C      1    0.11786   -0.27974    0.16104   -0.11692
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.21139    0.27634   -0.36527   -0.04009
+ 6   C      1    0.19478    0.01599   -0.16104    0.41060
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.12422   -0.27634   -0.13534   -0.17187
+ 7   C      1    0.02467   -0.01599   -0.10363    0.11692
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.05812   -0.19543    0.13533    0.04008
+ 8   C      1    0.25758    0.27974    0.10363   -0.41060
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1862     2(Si  )   0.0047     3(Si  )   0.1772     4(Si  )   0.0370
-     5(C   )   0.2012     6(C   )   0.2114     7(C   )   0.1242     8(C   )   0.0581
+     1(Si  )   0.1364     2(Si  )   0.1724     3(Si  )   0.0187     4(Si  )   0.0777
+     5(C   )   0.1179     6(C   )   0.1948     7(C   )   0.0247     8(C   )   0.2576
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8502,43 +8554,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.00977    0.00981   -0.09834   -0.00142
+ 1   Si     1    0.01563    0.03673    0.03928   -0.11287
                             s
- 2   Si     0    0.00000    0.00002
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.20141   -0.07922    0.09834   -0.43066
+ 2   Si     1    0.02164   -0.00093   -0.03928    0.14176
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.00732    0.07921    0.03236    0.00142
+ 3   Si     1    0.17957    0.00093    0.40845    0.11287
                             s
- 4   Si     0    0.00000    0.00002
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.18661   -0.00981   -0.03236    0.43066
+ 4   Si     1    0.18827   -0.03673   -0.40845   -0.14176
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.20437    0.30177   -0.31402    0.12123
+ 5   C      1    0.14147   -0.28878    0.13147    0.20198
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.14918    0.22182    0.31401   -0.03712
+ 6   C      1    0.14189    0.25377   -0.13147   -0.24537
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.10640   -0.22182    0.20614   -0.12126
+ 7   C      1    0.13656   -0.25377   -0.17710   -0.20198
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.13494   -0.30177   -0.20614    0.03714
+ 8   C      1    0.17496    0.28878    0.17710    0.24537
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0098     2(Si  )   0.2014     3(Si  )   0.0073     4(Si  )   0.1866
-     5(C   )   0.2044     6(C   )   0.1492     7(C   )   0.1064     8(C   )   0.1349
+     1(Si  )   0.0156     2(Si  )   0.0216     3(Si  )   0.1796     4(Si  )   0.1883
+     5(C   )   0.1415     6(C   )   0.1419     7(C   )   0.1366     8(C   )   0.1750
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8556,41 +8608,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.06415   -0.12771    0.21867   -0.00470
+ 1   Si     1    0.12299    0.14514    0.23239    0.21891
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.15832    0.30913   -0.21867   -0.12223
+ 2   Si     1    0.12874    0.24243   -0.23239   -0.12635
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.12349   -0.30912   -0.16707    0.00469
+ 3   Si     1    0.11152   -0.24242    0.06950   -0.21891
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.05916    0.12772    0.16706    0.12224
+ 4   Si     1    0.04186   -0.14514   -0.06950    0.12635
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15759    0.04563    0.19347   -0.34363
+ 5   C      1    0.19093   -0.23899   -0.15025   -0.33352
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.06445    0.10816   -0.19346    0.12380
+ 6   C      1    0.05719    0.12683    0.15025   -0.13613
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.24261   -0.10818    0.33590    0.34362
+ 7   C      1    0.19922   -0.12683    0.26814    0.33352
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.13023   -0.04565   -0.33589   -0.12379
+ 8   C      1    0.14755    0.23899   -0.26814    0.13613
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0641     2(Si  )   0.1583     3(Si  )   0.1235     4(Si  )   0.0592
-     5(C   )   0.1576     6(C   )   0.0645     7(C   )   0.2426     8(C   )   0.1302
+     1(Si  )   0.1230     2(Si  )   0.1287     3(Si  )   0.1115     4(Si  )   0.0419
+     5(C   )   0.1909     6(C   )   0.0572     7(C   )   0.1992     8(C   )   0.1475
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8608,41 +8660,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.07048    0.23495    0.12332    0.00852
+ 1   Si     1    0.12761   -0.26515    0.08297   -0.22456
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.04524    0.17064   -0.12333   -0.03022
+ 2   Si     1    0.08086    0.15747   -0.08297   -0.22177
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.13123   -0.17065    0.31943   -0.00852
+ 3   Si     1    0.07619   -0.15747    0.03113    0.22456
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.15816   -0.23496   -0.31944    0.03023
+ 4   Si     1    0.12045    0.26515   -0.03113    0.22177
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.08509   -0.25511   -0.06243   -0.12693
+ 5   C      1    0.10810    0.20129    0.25775    0.03383
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.21601    0.28142    0.06244   -0.36457
+ 6   C      1    0.19108    0.33956   -0.25775    0.09665
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.09554   -0.28141   -0.01548    0.12693
+ 7   C      1    0.18115   -0.33956    0.25437   -0.03383
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.19824    0.25512    0.01550    0.36457
+ 8   C      1    0.11456   -0.20129   -0.25437   -0.09665
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0705     2(Si  )   0.0452     3(Si  )   0.1312     4(Si  )   0.1582
-     5(C   )   0.0851     6(C   )   0.2160     7(C   )   0.0955     8(C   )   0.1982
+     1(Si  )   0.1276     2(Si  )   0.0809     3(Si  )   0.0762     4(Si  )   0.1205
+     5(C   )   0.1081     6(C   )   0.1911     7(C   )   0.1811     8(C   )   0.1146
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8658,146 +8710,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19237   -0.43860
+ 1   Si     0    0.11807   -0.34362
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 2   Si     0    0.02023    0.14222
+ 2   Si     0    0.03793    0.19475
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00001    0.00002
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.03946    0.19865
+ 3   Si     0    0.02044   -0.14297
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.00955    0.09774
+ 4   Si     0    0.08517    0.29183
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00002
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.18460   -0.28634   -0.24896   -0.20156
-                            s
- 6   C      0    0.00000    0.00001
-                            px         pz         py
- 6   C      1    0.18460    0.28633   -0.24897    0.20156
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.18460    0.28634    0.24896   -0.20156
-                            s
- 8   C      0    0.00000    0.00001
-                            px         pz         py
- 8   C      1    0.18459   -0.28633    0.24897    0.20156
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1924     2(Si  )   0.0202     3(Si  )   0.0395     4(Si  )   0.0096
-     5(C   )   0.1846     6(C   )   0.1846     7(C   )   0.1846     8(C   )   0.1846
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2616    0.7384    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18368E+01 E= 0.64644E-01 (   1.759eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00184   -0.04290
-                            px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00001    0.00002
-                            s
- 2   Si     0    0.11179    0.33435
-                            px         pz         py
- 2   Si     1    0.00000   -0.00000    0.00000    0.00003
-                            s
- 3   Si     0    0.14093   -0.37540
-                            px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00001
-                            s
- 4   Si     0    0.00705    0.08395
-                            px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00005
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.18460    0.03447    0.24483   -0.35139
-                            s
- 6   C      0    0.00000    0.00000
-                            px         pz         py
- 6   C      1    0.18459   -0.03449    0.24482    0.35138
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.18460   -0.03447   -0.24483   -0.35139
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.18459    0.03449   -0.24482    0.35138
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0018     2(Si  )   0.1118     3(Si  )   0.1409     4(Si  )   0.0070
-     5(C   )   0.1846     6(C   )   0.1846     7(C   )   0.1846     8(C   )   0.1846
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2616    0.7384    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18368E+01 E= 0.64644E-01 (   1.759eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00200    0.04468
-                            px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00003
-                            s
- 2   Si     0    0.06419    0.25335
-                            px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000   -0.00003
-                            s
- 3   Si     0    0.01582    0.12577
-                            px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00003
-                            s
- 4   Si     0    0.17961   -0.42380
-                            px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18459   -0.31846    0.25035    0.14317
+ 5   C      1    0.18460   -0.04350   -0.12505   -0.40874
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18460    0.31847    0.25035   -0.14319
+ 6   C      1    0.18460    0.04350   -0.12505    0.40874
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18459    0.31847   -0.25035    0.14317
+ 7   C      1    0.18460    0.04350    0.12505   -0.40874
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18460   -0.31847   -0.25035   -0.14319
+ 8   C      1    0.18460   -0.04350    0.12505    0.40874
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0020     2(Si  )   0.0642     3(Si  )   0.0158     4(Si  )   0.1796
+     1(Si  )   0.1181     2(Si  )   0.0379     3(Si  )   0.0204     4(Si  )   0.0852
      5(C   )   0.1846     6(C   )   0.1846     7(C   )   0.1846     8(C   )   0.1846
 
 
@@ -8810,47 +8758,203 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25473E+01 E=-0.16976E-01 (  -0.462eV)
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18368E+01 E= 0.64645E-01 (   1.759eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.02696   -0.16418
+                            px         pz         py
+ 1   Si     1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 2   Si     0    0.10572   -0.32515
+                            px         pz         py
+ 2   Si     1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 3   Si     0    0.09768    0.31254
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
+                            s
+ 4   Si     0    0.03125    0.17679
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18460    0.01059   -0.41104    0.12462
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.18460   -0.01059   -0.41104   -0.12462
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.18460   -0.01059    0.41104    0.12462
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.18460    0.01059    0.41104   -0.12462
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0270     2(Si  )   0.1057     3(Si  )   0.0977     4(Si  )   0.0313
+     5(C   )   0.1846     6(C   )   0.1846     7(C   )   0.1846     8(C   )   0.1846
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2616    0.7384    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18368E+01 E= 0.64645E-01 (   1.759eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.05118    0.22623
+                            px         pz         py
+ 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+                            s
+ 2   Si     0    0.05256   -0.22926
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000   -0.00000    0.00000
+                            s
+ 3   Si     0    0.07809   -0.27944
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 4   Si     0    0.07979    0.28246
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.18460    0.42731   -0.00254   -0.04469
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.18460   -0.42731   -0.00254    0.04470
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.18460   -0.42731    0.00254   -0.04470
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18460    0.42731    0.00254    0.04470
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0512     2(Si  )   0.0526     3(Si  )   0.0781     4(Si  )   0.0798
+     5(C   )   0.1846     6(C   )   0.1846     7(C   )   0.1846     8(C   )   0.1846
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2616    0.7384    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25473E+01 E=-0.16975E-01 (  -0.462eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17265    0.28451   -0.27963    0.11625
+ 1   Si     1    0.17265    0.15276    0.19650    0.33272
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17265   -0.28451   -0.27963   -0.11625
+ 2   Si     1    0.17265   -0.15276    0.19650   -0.33272
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17265   -0.28451    0.27963    0.11625
+ 3   Si     1    0.17265   -0.15276   -0.19650    0.33272
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17265    0.15276   -0.19650   -0.33272
+                            s
+ 5   C      0    0.20837   -0.45647
+                            px         pz         py
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
+                            s
+ 6   C      0    0.03742    0.19343
+                            px         pz         py
+ 6   C      1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 7   C      0    0.00012    0.01107
+                            px         pz         py
+ 7   C      1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 8   C      0    0.06349    0.25197
+                            px         pz         py
+ 8   C      1    0.00000   -0.00000   -0.00000   -0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1727     2(Si  )   0.1727     3(Si  )   0.1727     4(Si  )   0.1727
+     5(C   )   0.2084     6(C   )   0.0374     7(C   )   0.0001     8(C   )   0.0635
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3094    0.6906    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25473E+01 E=-0.16975E-01 (  -0.462eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.17265    0.04119   -0.36402    0.19607
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17265   -0.04119   -0.36402   -0.19607
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17265   -0.04119    0.36402    0.19607
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17265    0.28450    0.27963   -0.11625
+ 4   Si     1    0.17265    0.04119    0.36402   -0.19607
                             s
- 5   C      0    0.00657   -0.08107
+ 5   C      0    0.00720    0.08485
                             px         pz         py
- 5   C      1    0.00000   -0.00000   -0.00001   -0.00000
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.20739    0.45540
+ 6   C      0    0.16197    0.40246
                             px         pz         py
- 6   C      1    0.00000    0.00001    0.00003   -0.00001
+ 6   C      1    0.00000    0.00000    0.00000    0.00000
                             s
- 7   C      0    0.00556   -0.07454
+ 7   C      0    0.12063   -0.34731
                             px         pz         py
- 7   C      1    0.00000   -0.00001    0.00000   -0.00000
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
- 8   C      0    0.08987   -0.29979
+ 8   C      0    0.01960   -0.13999
                             px         pz         py
- 8   C      1    0.00000    0.00001    0.00003    0.00000
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1727     2(Si  )   0.1727     3(Si  )   0.1727     4(Si  )   0.1726
-     5(C   )   0.0066     6(C   )   0.2074     7(C   )   0.0056     8(C   )   0.0899
+     1(Si  )   0.1727     2(Si  )   0.1727     3(Si  )   0.1727     4(Si  )   0.1727
+     5(C   )   0.0072     6(C   )   0.1620     7(C   )   0.1206     8(C   )   0.0196
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8862,99 +8966,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25473E+01 E=-0.16976E-01 (  -0.462eV)
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25473E+01 E=-0.16975E-01 (  -0.462eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17265    0.21779    0.07811   -0.34514
+ 1   Si     1    0.17265   -0.38421    0.03910    0.15331
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17265   -0.21779    0.07811    0.34514
+ 2   Si     1    0.17265    0.38421    0.03910   -0.15331
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17265   -0.21779   -0.07811   -0.34514
+ 3   Si     1    0.17265    0.38421   -0.03910    0.15331
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17265    0.21779   -0.07811    0.34513
+ 4   Si     1    0.17265   -0.38421   -0.03910   -0.15331
                             s
- 5   C      0    0.00109    0.03296
+ 5   C      0    0.01648    0.12838
                             px         pz         py
- 5   C      1    0.00000   -0.00001    0.00001    0.00001
+ 5   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.01891   -0.13752
+ 6   C      0    0.03266   -0.18072
                             px         pz         py
- 6   C      1    0.00000    0.00001    0.00000    0.00001
+ 6   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 7   C      0    0.18410    0.42906
+ 7   C      0    0.11130   -0.33361
                             px         pz         py
- 7   C      1    0.00000   -0.00001   -0.00001    0.00002
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 8   C      0    0.10530   -0.32450
+ 8   C      0    0.14896    0.38595
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000    0.00002
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1727     2(Si  )   0.1726     3(Si  )   0.1727     4(Si  )   0.1727
-     5(C   )   0.0011     6(C   )   0.0189     7(C   )   0.1841     8(C   )   0.1053
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3094    0.6906    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25473E+01 E=-0.16976E-01 (  -0.462eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17265   -0.21042   -0.29725   -0.20005
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.17265    0.21041   -0.29725    0.20005
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.17265    0.21042    0.29725   -0.20005
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.17265   -0.21042    0.29725    0.20005
-                            s
- 5   C      0    0.22439    0.47370
-                            px         pz         py
- 5   C      1    0.00000    0.00001   -0.00000    0.00001
-                            s
- 6   C      0    0.00574   -0.07578
-                            px         pz         py
- 6   C      1    0.00000   -0.00000    0.00002    0.00000
-                            s
- 7   C      0    0.04239   -0.20590
-                            px         pz         py
- 7   C      1    0.00000    0.00001   -0.00001    0.00000
-                            s
- 8   C      0    0.03687   -0.19202
-                            px         pz         py
- 8   C      1    0.00000   -0.00001    0.00001    0.00001
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1727     2(Si  )   0.1726     3(Si  )   0.1727     4(Si  )   0.1727
-     5(C   )   0.2244     6(C   )   0.0057     7(C   )   0.0424     8(C   )   0.0369
+     1(Si  )   0.1727     2(Si  )   0.1727     3(Si  )   0.1727     4(Si  )   0.1727
+     5(C   )   0.0165     6(C   )   0.0327     7(C   )   0.1113     8(C   )   0.1490
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -8970,35 +9022,35 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.15182   -0.38964
+ 1   Si     0    0.15182   -0.38963
                             px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00000
+ 1   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 2   Si     0    0.15181   -0.38963
+ 2   Si     0    0.15182   -0.38963
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 2   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 3   Si     0    0.15181   -0.38963
+ 3   Si     0    0.15182   -0.38963
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.15181   -0.38963
+ 4   Si     0    0.15182   -0.38963
                             px         pz         py
  4   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 5   C      0    0.09819   -0.31335
+ 5   C      0    0.09818   -0.31334
                             px         pz         py
- 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
                             s
- 6   C      0    0.09819   -0.31335
+ 6   C      0    0.09818   -0.31334
                             px         pz         py
- 6   C      1    0.00000    0.00000   -0.00000    0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 7   C      0    0.09819   -0.31335
+ 7   C      0    0.09818   -0.31334
                             px         pz         py
- 7   C      1    0.00000    0.00000    0.00000   -0.00000
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 8   C      0    0.09819   -0.31335
+ 8   C      0    0.09818   -0.31334
                             px         pz         py
  8   C      1    0.00000   -0.00000    0.00000    0.00000
 
@@ -9013,22 +9065,22 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51391    0.34802    1.16589
- 1   Si     DOWN    1.51391    0.34802    1.16589
- 2   Si     UP      1.51389    0.34802    1.16587
- 2   Si     DOWN    1.51389    0.34802    1.16587
- 3   Si     UP      1.51390    0.34802    1.16588
- 3   Si     DOWN    1.51390    0.34802    1.16588
- 4   Si     UP      1.51389    0.34802    1.16587
- 4   Si     DOWN    1.51389    0.34802    1.16587
+ 1   Si     UP      1.51390    0.34802    1.16587
+ 1   Si     DOWN    1.51390    0.34802    1.16587
+ 2   Si     UP      1.51390    0.34802    1.16587
+ 2   Si     DOWN    1.51390    0.34802    1.16587
+ 3   Si     UP      1.51390    0.34802    1.16587
+ 3   Si     DOWN    1.51390    0.34802    1.16587
+ 4   Si     UP      1.51390    0.34802    1.16587
+ 4   Si     DOWN    1.51390    0.34802    1.16587
  5   C      UP      2.48610    0.33023    2.15587
  5   C      DOWN    2.48610    0.33023    2.15587
  6   C      UP      2.48610    0.33023    2.15587
@@ -9046,7 +9098,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.96%      83.04%       0.00%       0.00% 
   UP       16.96%      83.04%       0.00%       0.00% 
  TOTAL     16.96%      83.04%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -9055,72 +9107,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.727       4.000       1.273
-     2  Si        -2.727       4.000       1.273
-     3  Si        -2.724       4.000       1.276
-     4  Si        -2.729       4.000       1.271
-     5  C         -5.274       4.000      -1.274
-     6  C         -5.272       4.000      -1.272
-     7  C         -5.273       4.000      -1.273
-     8  C         -5.273       4.000      -1.273
+     1  Si        -2.595       4.000       1.405
+     2  Si        -2.595       4.000       1.405
+     3  Si        -2.595       4.000       1.405
+     4  Si        -2.595       4.000       1.405
+     5  C         -5.405       4.000      -1.405
+     6  C         -5.405       4.000      -1.405
+     7  C         -5.405       4.000      -1.405
+     8  C         -5.405       4.000      -1.405
      Total Q     -32.000      32.000       0.000
-
-
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -2.207       6.096      -6.616
-     2  Si         4.000      -2.200       6.085      -6.611
-     3  Si         4.000      -2.162       6.016      -6.578
-     4  Si         4.000      -2.244       6.163      -6.649
-     5  C          4.000      -0.170       1.116      -6.220
-     6  C          4.000      -0.148       1.077      -6.201
-     7  C          4.000      -0.161       1.099      -6.212
-     8  C          4.000      -0.160       1.098      -6.211
+     1  Si         4.000       2.154      -1.364      -3.385
+     2  Si         4.000       2.154      -1.364      -3.385
+     3  Si         4.000       2.154      -1.364      -3.385
+     4  Si         4.000       2.154      -1.364      -3.385
+     5  C          4.000       1.984      -2.324      -5.065
+     6  C          4.000       1.984      -2.324      -5.065
+     7  C          4.000       1.984      -2.324      -5.065
+     8  C          4.000       1.984      -2.324      -5.065
 
 
 === Electric Field at Atoms ===
 
       1 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00000 )
-                    (electronic)   =(    0.00000    0.00001    0.00001 )
-      2 Si   Atomic Electric Field =(   -0.00000   -0.00001   -0.00000 )
-                    (ion)          =(    0.00000    0.00003    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00004   -0.00001 )
-      3 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
-                    (ion)          =(   -0.00000    0.00001    0.00000 )
-                    (electronic)   =(    0.00000   -0.00001   -0.00000 )
-      4 Si   Atomic Electric Field =(   -0.00000    0.00001    0.00000 )
-                    (ion)          =(    0.00000   -0.00003   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00004    0.00000 )
-      5 C    Atomic Electric Field =(    0.00001    0.00004    0.00004 )
-                    (ion)          =(   -0.00001   -0.00002   -0.00001 )
-                    (electronic)   =(    0.00001    0.00006    0.00005 )
-      6 C    Atomic Electric Field =(   -0.00002   -0.00005    0.00003 )
-                    (ion)          =(    0.00001    0.00002   -0.00001 )
-                    (electronic)   =(   -0.00002   -0.00007    0.00004 )
-      7 C    Atomic Electric Field =(   -0.00001    0.00004   -0.00004 )
-                    (ion)          =(    0.00001   -0.00002    0.00001 )
-                    (electronic)   =(   -0.00001    0.00006   -0.00005 )
-      8 C    Atomic Electric Field =(    0.00002   -0.00004   -0.00003 )
-                    (ion)          =(   -0.00001    0.00002    0.00001 )
-                    (electronic)   =(    0.00002   -0.00006   -0.00004 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      2 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      3 Si   Atomic Electric Field =(    0.00000    0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000    0.00000 )
+                    (electronic)   =(    0.00000    0.00000   -0.00000 )
+      4 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      5 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      6 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      7 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      8 C    Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000   -0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -9128,90 +9180,95 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.489978E+00
-  main loop   :   0.533311E+00
-  epilogue    :   0.304897E+00
-  total       :   0.132819E+01
-  cputime/step:   0.121207E-01       (      44 evalulations,      20 linesearches)
+  prologue    :   0.131508E+00
+  main loop   :   0.303908E+01
+  epilogue    :   0.167994E+00
+  total       :   0.333858E+01
+  cputime/step:   0.574495E-02       (     529 evalulations,      75 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.133073E+01  0.302438E-01       100.0 %
-  i/o time                   :   0.376627E+00  0.855970E-02        28.3 %
-  FFTs                       :   0.143478E-01  0.326085E-03         1.1 %
-  dot products               :   0.542774E-01  0.123358E-02         4.1 %
-  geodesic                   :   0.106079E+00  0.241088E-02         8.0 %
-  ffm_dgemm                  :   0.122519E-01  0.278452E-03         0.9 %
-  fmf_dgemm                  :   0.868932E-01  0.197484E-02         6.5 %
-  m_diagonalize              :   0.210116E-02  0.477537E-04         0.2 %
-  exchange correlation       :   0.333672E-01  0.758344E-03         2.5 %
-  local pseudopotentials     :   0.939369E-04  0.213493E-05         0.0 %
-  non-local pseudopotentials :   0.976486E-01  0.221929E-02         7.3 %
-  hartree potentials         :   0.132748E-02  0.301699E-04         0.1 %
-  ion-ion interaction        :   0.997152E-01  0.226626E-02         7.5 %
-  structure factors          :   0.251955E-01  0.572625E-03         1.9 %
-  phase factors              :   0.166893E-04  0.379302E-06         0.0 %
-  masking and packing        :   0.295750E-01  0.672160E-03         2.2 %
-  queue fft                  :   0.139348E+00  0.316701E-02        10.5 %
-  queue fft (serial)         :   0.962233E-01  0.218689E-02         7.2 %
-  queue fft (message passing):   0.386290E-01  0.877932E-03         2.9 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:23 2013  <<<
+  total time                 :   0.334062E+01  0.631497E-02       100.0 %
+  i/o time                   :   0.125105E+00  0.236494E-03         3.7 %
+  FFTs                       :   0.157641E+00  0.297999E-03         4.7 %
+  dot products               :   0.227865E+00  0.430747E-03         6.8 %
+  geodesic                   :   0.327404E+00  0.618912E-03         9.8 %
+  ffm_dgemm                  :   0.147478E-01  0.278786E-04         0.4 %
+  fmf_dgemm                  :   0.801015E-01  0.151421E-03         2.4 %
+  mmm_dgemm                  :   0.286236E-02  0.541089E-05         0.1 %
+  m_diagonalize              :   0.609413E-02  0.115201E-04         0.2 %
+  exchange correlation       :   0.145995E+00  0.275982E-03         4.4 %
+  local pseudopotentials     :   0.488240E-04  0.922949E-07         0.0 %
+  non-local pseudopotentials :   0.190773E+00  0.360629E-03         5.7 %
+  hartree potentials         :   0.892919E-02  0.168794E-04         0.3 %
+  ion-ion interaction        :   0.347852E-01  0.657565E-04         1.0 %
+  structure factors          :   0.328735E-01  0.621427E-04         1.0 %
+  phase factors              :   0.150560E-04  0.284612E-07         0.0 %
+  masking and packing        :   0.551236E+00  0.104203E-02        16.5 %
+  queue fft                  :   0.197250E+01  0.372873E-02        59.0 %
+  queue fft (serial)         :   0.425608E+00  0.804552E-03        12.7 %
+  queue fft (message passing):   0.152454E+01  0.288192E-02        45.6 %
+  non-local psp FFM          :   0.121000E+00  0.228733E-03         3.6 %
+  non-local psp FMF          :   0.447593E-01  0.846111E-04         1.3 %
+  non-local psp FFM A        :   0.866638E-02  0.163826E-04         0.3 %
+  non-local psp FFM B        :   0.916084E-01  0.173173E-03         2.7 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:40 2023  <<<
  Line search: 
-     step= 1.00 grad=-1.1D-04 hess= 7.2D-06 energy=    -38.356502 mode=restrict
+     step= 1.00 grad=-1.1D-04 hess= 7.1D-06 energy=    -38.356502 mode=restrict
  new step= 4.00                   predicted energy=    -38.356736
 
           --------
           Step   3
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 Si                  14.0000     4.09608244     4.09610381     4.09609931
-    2 Si                  14.0000     8.19215229     8.19202334     4.09606225
-    3 Si                  14.0000     0.00000759     4.09605419     8.19215929
-    4 Si                  14.0000     4.09607748     0.00013480     0.00000239
-    5 C                    6.0000     6.14403438     6.14408328     6.14421845
-    6 C                    6.0000     2.04795611     2.04806365     6.14395939
-    7 C                    6.0000     2.04815054     6.14406142     2.04795999
-    8 C                    6.0000     6.14417806     2.04810267     2.04818869
-
+    1 Si                  14.0000     4.09608253     4.09608127     4.09609739
+    2 Si                  14.0000     8.19215946     8.19215500     4.09606197
+    3 Si                  14.0000     0.00000088     4.09608173     8.19215577
+    4 Si                  14.0000     4.09607753     0.00000843     0.00000335
+    5 C                    6.0000     6.14412542     6.14414336     6.14412922
+    6 C                    6.0000     2.04802037     2.04802303     6.14410910
+    7 C                    6.0000     2.04806049     6.14409902     2.04803706
+    8 C                    6.0000     6.14411473     2.04806197     2.04804154
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
       a1=<   8.192   0.000  -0.000 >
-      a2=<   0.000   8.192  -0.000 >
-      a3=<  -0.000  -0.000   8.192 >
+      a2=<   0.000   8.192   0.000 >
+      a3=<  -0.000   0.000   8.192 >
       a=       8.192 b=      8.192 c=       8.192
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   549.8
-
+ 
       reciprocal lattice vectors in a.u.
-
+ 
       b1=<   0.767  -0.000   0.000 >
-      b2=<  -0.000   0.767   0.000 >
-      b3=<   0.000   0.000   0.767 >
-
+      b2=<  -0.000   0.767  -0.000 >
+      b3=<   0.000  -0.000   0.767 >
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -9222,13 +9279,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:23 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:40 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -9242,18 +9301,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -9269,7 +9321,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -9277,36 +9329,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
       lattice:    a1=<   8.192   0.000  -0.000 >
-                  a2=<   0.000   8.192  -0.000 >
-                  a3=<  -0.000  -0.000   8.192 >
+                  a2=<   0.000   8.192   0.000 >
+                  a3=<  -0.000   0.000   8.192 >
       reciprocal: b1=<   0.767  -0.000   0.000 >
-                  b2=<  -0.000   0.767   0.000 >
-                  b3=<   0.000   0.000   0.767 >
+                  b2=<  -0.000   0.767  -0.000 >
+                  b3=<   0.000  -0.000   0.767 >
       lattice:    a=       8.192 b=      8.192 c=       8.192
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       549.8
 
-      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.61  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.61  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.08201030)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -9317,108 +9369,120 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:24 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:40 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835673462E+02   -0.35744E-06    0.14673E-04
-      20   -0.3835673513E+02   -0.78142E-08    0.53602E-08
-      30   -0.3835673515E+02   -0.29511E-08    0.16709E-08
-      40   -0.3835673516E+02   -0.56568E-09    0.75928E-09
+      10   -0.3835673371E+02   -0.60031E-06    0.15174E-04
+      20   -0.3835673479E+02   -0.30338E-08    0.38399E-07
+      30   -0.3835673488E+02   -0.38704E-08    0.45725E-08
+     -  10 steepest descent iterations performed
+      40   -0.3835673508E+02    0.00000E+00    0.24896E-08
+      50   -0.3835673518E+02   -0.23848E-09    0.59584E-08
+     -  10 steepest descent iterations performed
+      60   -0.3835673518E+02   -0.35527E-14    0.37968E-10
+      70   -0.3835673518E+02   -0.19387E-10    0.86960E-10
+     -  10 steepest descent iterations performed
+      80   -0.3835673518E+02   -0.26183E-11    0.13767E-10
+      90   -0.3835673518E+02   -0.25686E-11    0.26148E-11
+     100   -0.3835673518E+02   -0.11866E-11    0.23044E-11
+     110   -0.3835673518E+02   -0.30997E-11    0.31185E-11
+     -  10 steepest descent iterations performed
+     120   -0.3835673518E+02   -0.44995E-11    0.36123E-11
+     -  10 steepest descent iterations performed
+     130   -0.3835673518E+02    0.71054E-14    0.17679E-11
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+     140   -0.3835673518E+02   -0.25935E-12    0.79775E-14
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:25 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:45 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835673516E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.4981909553E+01 (    0.31137E+00/electron)
- hartree   energy    :   0.5034426785E+01 (    0.31465E+00/electron)
- exc-corr  energy    :  -0.1230410868E+02 (   -0.76901E+00/electron)
- ion-ion   energy    :  -0.4208353642E+02 (   -0.52604E+01/ion)
+ total     energy    :  -0.3835673518E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.4981906194E+01 (    0.31137E+00/electron)
+ hartree   energy    :   0.5034420269E+01 (    0.31465E+00/electron)
+ exc-corr  energy    :  -0.1230410769E+02 (   -0.76901E+00/electron)
+ ion-ion   energy    :  -0.4208353929E+02 (   -0.52604E+01/ion)
 
- kinetic (planewave) :   0.2425220415E+02 (    0.15158E+01/electron)
- V_local (planewave) :  -0.1585221471E+02 (   -0.99076E+00/electron)
- V_nl    (planewave) :   0.2596493716E+01 (    0.16228E+00/electron)
- V_Coul  (planewave) :   0.1006885357E+02 (    0.62930E+00/electron)
- V_xc.   (planewave) :  -0.1608342717E+02 (   -0.10052E+01/electron)
- Virial Coefficient  :  -0.7945791021E+00
+ kinetic (planewave) :   0.2425222118E+02 (    0.15158E+01/electron)
+ V_local (planewave) :  -0.1585220965E+02 (   -0.99076E+00/electron)
+ V_nl    (planewave) :   0.2596479993E+01 (    0.16228E+00/electron)
+ V_Coul  (planewave) :   0.1006884054E+02 (    0.62930E+00/electron)
+ V_xc.   (planewave) :  -0.1608342587E+02 (   -0.10052E+01/electron)
+ Virial Coefficient  :  -0.7945793849E+00
 
  orbital energies:
-     0.3662179E+00 (   9.965eV)
      0.3662177E+00 (   9.965eV)
-     0.3662176E+00 (   9.965eV)
-     0.2416696E+00 (   6.576eV)
-     0.2416686E+00 (   6.576eV)
-     0.2416677E+00 (   6.576eV)
-     0.2416656E+00 (   6.576eV)
-     0.2416645E+00 (   6.576eV)
-     0.2416636E+00 (   6.576eV)
-     0.6646346E-01 (   1.809eV)
-     0.6646303E-01 (   1.809eV)
-     0.6646215E-01 (   1.809eV)
-    -0.1512470E-01 (  -0.412eV)
-    -0.1512470E-01 (  -0.412eV)
-    -0.1512471E-01 (  -0.412eV)
-    -0.2117127E+00 (  -5.761eV)
+     0.3662175E+00 (   9.965eV)
+     0.3662175E+00 (   9.965eV)
+     0.2416671E+00 (   6.576eV)
+     0.2416669E+00 (   6.576eV)
+     0.2416666E+00 (   6.576eV)
+     0.2416665E+00 (   6.576eV)
+     0.2416662E+00 (   6.576eV)
+     0.2416659E+00 (   6.576eV)
+     0.6646287E-01 (   1.809eV)
+     0.6646286E-01 (   1.809eV)
+     0.6646284E-01 (   1.809eV)
+    -0.1512485E-01 (  -0.412eV)
+    -0.1512486E-01 (  -0.412eV)
+    -0.1512488E-01 (  -0.412eV)
+    -0.2117128E+00 (  -5.761eV)
 
- Total PSPW energy   :  -0.3835673516E+02
+ Total PSPW energy     :  -0.3835673518E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0000,   -0.0000 )
-spin down   (   -0.0000,   -0.0000,   -0.0000 )
-     total  (   -0.0000,   -0.0000,   -0.0000 )
-ionic       (   -0.0000,   -0.0000,    0.0000 )
-crystal     (   -0.0000,   -0.0000,    0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0000,    0.0001 ) au
-|mu| =     0.0001 au,       0.0002 Debye
+spin up     (   -0.0000,    0.0000,   -0.0000 )
+spin down   (   -0.0000,    0.0000,   -0.0000 )
+     total  (   -0.0000,    0.0000,   -0.0000 )
+ionic       (    0.0000,    0.0000,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
 mu   =  (    0.0000,    0.0000,    0.0001 ) au
-|mu| =     0.0001 au,       0.0002 Debye
+|mu| =     0.0001 au,       0.0001 Debye
 
 
-Translation force removed: (    0.00000    0.00000   -0.00000)
+Translation force removed: (   -0.00000    0.00000   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 Si   (   -0.00000   -0.00000   -0.00000 )
-        2 Si   (    0.00000    0.00002    0.00000 )
-        3 Si   (   -0.00000    0.00000    0.00000 )
-        4 Si   (    0.00000   -0.00002   -0.00000 )
-        5 C    (    0.00002    0.00001   -0.00002 )
-        6 C    (    0.00002   -0.00001    0.00003 )
-        7 C    (   -0.00002    0.00001    0.00001 )
-        8 C    (   -0.00001   -0.00002   -0.00003 )
-        C.O.M. (   -0.00000   -0.00000   -0.00000 )
+        1 Si   (   -0.000000    0.000000   -0.000003 )
+        2 Si   (    0.000000    0.000001    0.000002 )
+        3 Si   (   -0.000000    0.000000    0.000000 )
+        4 Si   (    0.000000   -0.000001   -0.000001 )
+        5 C    (   -0.000001   -0.000006   -0.000002 )
+        6 C    (    0.000005    0.000005    0.000003 )
+        7 C    (   -0.000005    0.000006    0.000001 )
+        8 C    (    0.000002   -0.000006   -0.000000 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.712268E-04
-          |F|/nion  =   0.890335E-05
-          max|Fatom|=   0.379698E-04 (   0.002eV/Angstrom)
+          |F|       =   0.144412E-04
+          |F|/nion  =   0.180515E-05
+          max|Fatom|=   0.776732E-05 (   0.000eV/Angstrom)
 
 
- pseudopotential is not correctly formatted:Si.vpp2                                           
-
+ pseudopotential is not correctly formatted:
+ Si.vpp2                                           
+ 
  Outputing formatted_stress_filename: ./Si.vpp2
- pseudopotential is not correctly formatted:C.vpp2                                            
-
+ pseudopotential is not correctly formatted:
+ C.vpp2                                            
+ 
  Outputing formatted_stress_filename: ./C.vpp2
 
 
@@ -9429,68 +9493,70 @@ Translation force removed: (    0.00000    0.00000   -0.00000)
 
           ============= total gradient ==============
       S =  (    0.00383    0.00000   -0.00000 )
-           (    0.00000    0.00383   -0.00000 )
-           (   -0.00000   -0.00000    0.00383 )
+           (    0.00000    0.00383    0.00000 )
+           (   -0.00000    0.00000    0.00383 )
           ===================================================
-          |S|      = 0.66270E-02
+          |S|      = 0.66277E-02
           pressure = 0.383E-02 au
                    = 0.113E+01 Mbar
                    = 0.113E+03 GPa
                    = 0.111E+07 atm
 
-
+ 
        dE/da     =     0.00383
        dE/db     =     0.00383
        dE/dc     =     0.00383
-       dE/dalpha =     0.00000
+       dE/dalpha =    -0.00000
        dE/dbeta  =     0.00000
        dE/dgamma =    -0.00000
-
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+ 
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.167550     -2.167539     -2.167541
-Si           -0.000004     -0.000072      2.167542
-Si            0.000004      2.167538     -0.000001
-Si            2.167550      0.000071      0.000001
-C            -1.083821     -1.083795     -1.083724
-C             1.083731      1.083788     -1.083861
-C             1.083834     -1.083807      1.083733
-C            -1.083745      1.083809      1.083854
+ 
+                        8
+ 
+Si           -2.167549      2.167550     -2.167541
+Si           -0.000001     -0.000003      2.167542
+Si            0.000000     -2.167551     -0.000003
+Si            2.167550      0.000004      0.000002
+C            -1.083773     -1.083765     -1.083771
+C             1.083766      1.083766     -1.083781
+C             1.083786     -1.083787      1.083773
+C            -1.083778      1.083786      1.083777
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -9506,37 +9572,37 @@ C            -1.083745      1.083809      1.083854
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01329   -0.07946    0.06863   -0.04760
+ 1   Si     1    0.01330    0.07534    0.05412   -0.06851
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01329   -0.07941    0.06868   -0.04765
+ 2   Si     1    0.01330    0.07534    0.05412   -0.06851
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01330   -0.07939    0.06879   -0.04760
+ 3   Si     1    0.01330    0.07534    0.05411   -0.06852
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01331   -0.07946    0.06876   -0.04765
+ 4   Si     1    0.01330    0.07535    0.05411   -0.06850
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23672    0.33512   -0.28991    0.20093
+ 5   C      1    0.23670   -0.31787   -0.22831    0.28903
                             s
- 6   C      0    0.00000   -0.00003
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23669    0.33508   -0.28990    0.20092
+ 6   C      1    0.23670   -0.31786   -0.22831    0.28903
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23669    0.33509   -0.28988    0.20092
+ 7   C      1    0.23670   -0.31786   -0.22831    0.28903
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23670    0.33511   -0.28988    0.20094
+ 8   C      1    0.23670   -0.31787   -0.22831    0.28903
 
 
 === DISTRIBUTION ===
@@ -9558,37 +9624,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00001
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01329    0.00530   -0.06144   -0.09738
+ 1   Si     1    0.01330    0.01119   -0.09573   -0.06332
                             s
- 2   Si     0    0.00000    0.00003
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01330    0.00521   -0.06145   -0.09747
+ 2   Si     1    0.01330    0.01118   -0.09573   -0.06332
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01329    0.00518   -0.06149   -0.09739
+ 3   Si     1    0.01330    0.01117   -0.09573   -0.06332
                             s
- 4   Si     0    0.00000   -0.00003
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01331    0.00529   -0.06149   -0.09748
+ 4   Si     1    0.01330    0.01119   -0.09573   -0.06332
                             s
- 5   C      0    0.00000    0.00003
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23669   -0.02210    0.25930    0.41105
+ 5   C      1    0.23670   -0.04717    0.40387    0.26714
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23669   -0.02216    0.25931    0.41105
+ 6   C      1    0.23670   -0.04718    0.40387    0.26714
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23672   -0.02216    0.25935    0.41106
+ 7   C      1    0.23671   -0.04718    0.40387    0.26714
                             s
- 8   C      0    0.00000   -0.00003
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23671   -0.02209    0.25935    0.41105
+ 8   C      1    0.23670   -0.04717    0.40387    0.26714
 
 
 === DISTRIBUTION ===
@@ -9612,35 +9678,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01329   -0.08337   -0.06930    0.03920
+ 1   Si     1    0.01330    0.08658   -0.03472    0.06779
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01331   -0.08348   -0.06928    0.03922
+ 2   Si     1    0.01330    0.08659   -0.03473    0.06779
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01330   -0.08350   -0.06923    0.03921
+ 3   Si     1    0.01330    0.08659   -0.03473    0.06778
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01329   -0.08341   -0.06928    0.03922
+ 4   Si     1    0.01330    0.08658   -0.03473    0.06780
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23669    0.35201    0.29226   -0.16543
+ 5   C      1    0.23670   -0.36529    0.14651   -0.28601
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23672    0.35204    0.29227   -0.16545
+ 6   C      1    0.23670   -0.36529    0.14651   -0.28601
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23670    0.35203    0.29224   -0.16543
+ 7   C      1    0.23670   -0.36529    0.14651   -0.28600
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23669    0.35201    0.29225   -0.16543
+ 8   C      1    0.23670   -0.36529    0.14651   -0.28601
 
 
 === DISTRIBUTION ===
@@ -9662,43 +9728,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.07720   -0.23356   -0.15014   -0.01032
+ 1   Si     1    0.05096    0.14183   -0.00642    0.17552
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.06012   -0.19280    0.15013    0.02027
+ 2   Si     1    0.14922   -0.28685    0.00642    0.25864
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.12492    0.19279   -0.29606    0.01032
+ 3   Si     1    0.11537    0.28685    0.04775   -0.17552
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.14260    0.23356    0.29605   -0.02026
+ 4   Si     1    0.08929   -0.14182   -0.04775   -0.25864
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.10072    0.26447    0.04327    0.17001
+ 5   C      1    0.14156   -0.28826   -0.20949    0.12076
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.19869   -0.27652   -0.04325    0.34693
+ 6   C      1    0.10363   -0.23815    0.20949    0.05508
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.10541    0.27652    0.00618   -0.17001
+ 7   C      1    0.16756    0.23814   -0.31027   -0.12076
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.19034   -0.26446   -0.00617   -0.34693
+ 8   C      1    0.18240    0.28826    0.31027   -0.05508
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0772     2(Si  )   0.0601     3(Si  )   0.1249     4(Si  )   0.1426
-     5(C   )   0.1007     6(C   )   0.1987     7(C   )   0.1054     8(C   )   0.1903
+     1(Si  )   0.0510     2(Si  )   0.1492     3(Si  )   0.1154     4(Si  )   0.0893
+     5(C   )   0.1416     6(C   )   0.1036     7(C   )   0.1676     8(C   )   0.1824
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -9716,41 +9782,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.07694   -0.15515    0.22981   -0.00776
+ 1   Si     1    0.11489    0.27486    0.03735    0.19479
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.14257    0.29312   -0.22981   -0.06193
+ 2   Si     1    0.04964    0.12346   -0.03735   -0.18165
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.12171   -0.29314   -0.18900    0.00776
+ 3   Si     1    0.09248   -0.12346    0.19824   -0.19479
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.06363    0.15513    0.18901    0.06194
+ 4   Si     1    0.14784   -0.27486   -0.19824    0.18165
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.17132    0.01752    0.23891   -0.33755
+ 5   C      1    0.14585   -0.15078   -0.31999   -0.14394
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.09055    0.06699   -0.23892    0.17024
+ 6   C      1    0.23551    0.13485    0.31999   -0.33901
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.21121   -0.06698    0.30460    0.33755
+ 7   C      1    0.05752   -0.13485    0.13643    0.14394
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.12207   -0.01751   -0.30460   -0.17024
+ 8   C      1    0.15628    0.15079   -0.13643    0.33901
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0769     2(Si  )   0.1426     3(Si  )   0.1217     4(Si  )   0.0636
-     5(C   )   0.1713     6(C   )   0.0906     7(C   )   0.2112     8(C   )   0.1221
+     1(Si  )   0.1149     2(Si  )   0.0496     3(Si  )   0.0925     4(Si  )   0.1478
+     5(C   )   0.1458     6(C   )   0.2355     7(C   )   0.0575     8(C   )   0.1563
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -9768,41 +9834,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.00462    0.00073   -0.06791   -0.00200
+ 1   Si     1    0.16791   -0.04860   -0.40667   -0.01314
                             s
- 2   Si     0    0.00000   -0.00002
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.20198   -0.02663    0.06791   -0.44347
+ 2   Si     1    0.18497   -0.09518    0.40667   -0.10264
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.00115    0.02663    0.02092    0.00200
+ 3   Si     1    0.02415    0.09518    0.12214    0.01314
                             s
- 4   Si     0    0.00000   -0.00002
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.19710   -0.00073   -0.02093    0.44346
+ 4   Si     1    0.02782    0.04860   -0.12214    0.10264
                             s
- 5   C      0    0.00000    0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.17475    0.29854   -0.28422    0.06958
+ 5   C      1    0.23195    0.24267   -0.08249    0.40774
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.14059    0.24157    0.28422   -0.03817
+ 6   C      1    0.07175   -0.10230    0.08249   -0.23342
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.12621   -0.24157    0.25104   -0.06954
+ 7   C      1    0.17740    0.10230    0.02602   -0.40774
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.15360   -0.29854   -0.25104    0.03814
+ 8   C      1    0.11405   -0.24268   -0.02602    0.23341
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0046     2(Si  )   0.2020     3(Si  )   0.0012     4(Si  )   0.1971
-     5(C   )   0.1747     6(C   )   0.1406     7(C   )   0.1262     8(C   )   0.1536
+     1(Si  )   0.1679     2(Si  )   0.1850     3(Si  )   0.0242     4(Si  )   0.0278
+     5(C   )   0.2320     6(C   )   0.0718     7(C   )   0.1774     8(C   )   0.1141
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -9818,95 +9884,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.19310    0.09777    0.03119    0.42728
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.00162   -0.02350   -0.03118   -0.00953
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.19180    0.02349   -0.09319   -0.42727
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.01833   -0.09776    0.09319    0.00952
-                            s
- 5   C      0    0.00000    0.00000
-                            px         pz         py
- 5   C      1    0.17547   -0.21566   -0.33832   -0.12043
-                            s
- 6   C      0    0.00000    0.00001
-                            px         pz         py
- 6   C      1    0.19997   -0.29084    0.33832    0.03038
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.13568    0.29085    0.19129    0.12042
-                            s
- 8   C      0    0.00000    0.00001
-                            px         pz         py
- 8   C      1    0.08403    0.21566   -0.19129   -0.03038
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1931     2(Si  )   0.0016     3(Si  )   0.1918     4(Si  )   0.0183
-     5(C   )   0.1755     6(C   )   0.2000     7(C   )   0.1357     8(C   )   0.0840
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13387E+01 E= 0.24166E+00 (   6.576eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.13247   -0.28831   -0.17581    0.13578
+ 1   Si     1    0.07373    0.02929   -0.11342    0.24496
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.05095    0.13880    0.17578    0.02804
+ 2   Si     1    0.01948    0.05351    0.11343   -0.06125
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.08761   -0.13878    0.22341   -0.13578
+ 3   Si     1    0.18495   -0.05352   -0.34940   -0.24496
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.13382    0.28831   -0.22340   -0.02804
+ 4   Si     1    0.12669   -0.02929    0.34940    0.06125
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.16457   -0.12818    0.19361    0.33265
+ 5   C      1    0.09520    0.16921   -0.17094   -0.19326
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.06536   -0.07045   -0.19361   -0.15136
+ 6   C      1    0.19147   -0.39195    0.17095    0.09285
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.22076    0.07045    0.32424   -0.33265
+ 7   C      1    0.23110    0.39195    0.20032    0.19326
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.14447    0.12818   -0.32424    0.15136
+ 8   C      1    0.07738   -0.16921   -0.20032   -0.09285
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1325     2(Si  )   0.0510     3(Si  )   0.0876     4(Si  )   0.1338
-     5(C   )   0.1646     6(C   )   0.0654     7(C   )   0.2208     8(C   )   0.1445
+     1(Si  )   0.0737     2(Si  )   0.0195     3(Si  )   0.1849     4(Si  )   0.1267
+     5(C   )   0.0952     6(C   )   0.1915     7(C   )   0.2311     8(C   )   0.0774
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -9918,47 +9932,99 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13387E+01 E= 0.24166E+00 (   6.576eV)
+*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13387E+01 E= 0.24167E+00 (   6.576eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.12296   -0.17643    0.30097    0.03536
+ 1   Si     1    0.14853    0.28782   -0.12883   -0.22156
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.15003   -0.24249   -0.30097   -0.02530
+ 2   Si     1    0.06121    0.13787    0.12883    0.16002
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.08008    0.24250    0.14149   -0.03536
+ 3   Si     1    0.07738   -0.13787   -0.09632    0.22157
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.05178    0.17640   -0.14150    0.02530
+ 4   Si     1    0.11773   -0.28782    0.09632   -0.16003
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.10590   -0.27433   -0.07684    0.15728
+ 5   C      1    0.10674    0.17380    0.14043   -0.23836
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.19757    0.26214    0.07684    0.35064
+ 6   C      1    0.10672   -0.09918   -0.14043   -0.27778
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.09346   -0.26214   -0.00328   -0.15728
+ 7   C      1    0.17049    0.09918   -0.32224    0.23836
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.19822    0.27434    0.00329   -0.35064
+ 8   C      1    0.21120   -0.17380    0.32224    0.27778
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1230     2(Si  )   0.1500     3(Si  )   0.0801     4(Si  )   0.0518
-     5(C   )   0.1059     6(C   )   0.1976     7(C   )   0.0935     8(C   )   0.1982
+     1(Si  )   0.1485     2(Si  )   0.0612     3(Si  )   0.0774     4(Si  )   0.1177
+     5(C   )   0.1067     6(C   )   0.1067     7(C   )   0.1705     8(C   )   0.2112
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13387E+01 E= 0.24167E+00 (   6.576eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.05125   -0.14387   -0.07842    0.15622
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.14275    0.27196    0.07842    0.25027
+                            s
+ 3   Si     0    0.00000    0.00000
+                            px         pz         py
+ 3   Si     1    0.11294   -0.27196    0.12070   -0.15622
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.09791    0.14387   -0.12070   -0.25027
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.17142   -0.27206    0.30911    0.04306
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18365   -0.22080   -0.30911   -0.19837
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.08866    0.22080    0.19507   -0.04306
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.15142    0.27206   -0.19507    0.19837
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0513     2(Si  )   0.1427     3(Si  )   0.1129     4(Si  )   0.0979
+     5(C   )   0.1714     6(C   )   0.1836     7(C   )   0.0887     8(C   )   0.1514
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -9974,42 +10040,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00178   -0.04223
+ 1   Si     0    0.00874   -0.09347
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00001    0.00002
+ 1   Si     1    0.00000   -0.00000    0.00001   -0.00000
                             s
- 2   Si     0    0.06560   -0.25612
+ 2   Si     0    0.15988    0.39984
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00001   -0.00003
+ 2   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.01511   -0.12293
+ 3   Si     0    0.00002   -0.00414
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00003
+ 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 4   Si     0    0.17748    0.42129
+ 4   Si     0    0.09135   -0.30223
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000    0.00001
+ 4   Si     1    0.00000    0.00000   -0.00001    0.00000
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18501    0.31977   -0.25169   -0.13934
+ 5   C      1    0.18501   -0.33381    0.25845   -0.08234
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18500   -0.31976   -0.25169    0.13932
+ 6   C      1    0.18501    0.33381    0.25845    0.08234
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18501   -0.31976    0.25169   -0.13934
+ 7   C      1    0.18500    0.33381   -0.25845   -0.08234
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18500    0.31976    0.25168    0.13932
+ 8   C      1    0.18501   -0.33381   -0.25845    0.08234
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.0656     3(Si  )   0.0151     4(Si  )   0.1775
+     1(Si  )   0.0087     2(Si  )   0.1599     3(Si  )   0.0000     4(Si  )   0.0913
      5(C   )   0.1850     6(C   )   0.1850     7(C   )   0.1850     8(C   )   0.1850
 
 
@@ -10026,42 +10092,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00179   -0.04237
+ 1   Si     0    0.04463    0.21125
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00001   -0.00002
+ 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.10943    0.33080
+ 2   Si     0    0.03418   -0.18488
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00000   -0.00005
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.14114   -0.37568
+ 3   Si     0    0.08266    0.28750
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.00761    0.08724
+ 4   Si     0    0.09851   -0.31386
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00006
+ 4   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18500    0.03787    0.24332   -0.35266
+ 5   C      1    0.18501   -0.08657    0.02224    0.42074
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18501   -0.03785    0.24333    0.35266
+ 6   C      1    0.18501    0.08656    0.02224   -0.42074
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18500   -0.03787   -0.24331   -0.35265
+ 7   C      1    0.18501    0.08656   -0.02224    0.42074
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18501    0.03785   -0.24333    0.35266
+ 8   C      1    0.18501   -0.08656   -0.02224   -0.42074
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.1094     3(Si  )   0.1411     4(Si  )   0.0076
+     1(Si  )   0.0446     2(Si  )   0.0342     3(Si  )   0.0827     4(Si  )   0.0985
      5(C   )   0.1850     6(C   )   0.1850     7(C   )   0.1850     8(C   )   0.1850
 
 
@@ -10074,46 +10140,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18386E+01 E= 0.66462E-01 (   1.809eV)
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18386E+01 E= 0.66463E-01 (   1.809eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19140    0.43749
+ 1   Si     0    0.14162   -0.37632
                             px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00001
+ 1   Si     1    0.00000   -0.00000   -0.00001    0.00000
                             s
- 2   Si     0    0.01995   -0.14125
+ 2   Si     0    0.00092   -0.03039
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00001    0.00003
+ 2   Si     1    0.00000   -0.00000    0.00001   -0.00000
                             s
- 3   Si     0    0.03873   -0.19680
+ 3   Si     0    0.11231    0.33512
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00001
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.00989   -0.09944
+ 4   Si     0    0.00513    0.07159
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00003
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18500    0.28517    0.24991    0.20304
+ 5   C      1    0.18500   -0.25706   -0.34310   -0.03475
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18501   -0.28518    0.24990   -0.20305
+ 6   C      1    0.18500    0.25706   -0.34310    0.03475
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18501   -0.28517   -0.24991    0.20304
+ 7   C      1    0.18501    0.25707    0.34310   -0.03475
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18501    0.28518   -0.24991   -0.20305
+ 8   C      1    0.18501   -0.25707    0.34310    0.03475
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1914     2(Si  )   0.0200     3(Si  )   0.0387     4(Si  )   0.0099
+     1(Si  )   0.1416     2(Si  )   0.0009     3(Si  )   0.1123     4(Si  )   0.0051
      5(C   )   0.1850     6(C   )   0.1850     7(C   )   0.1850     8(C   )   0.1850
 
 
@@ -10132,41 +10198,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17292    0.30564    0.27112    0.07745
+ 1   Si     1    0.17292   -0.28588   -0.29590   -0.06029
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17293   -0.30565    0.27113   -0.07745
+ 2   Si     1    0.17292    0.28588   -0.29590    0.06029
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17292   -0.30564   -0.27112    0.07745
+ 3   Si     1    0.17292    0.28588    0.29590   -0.06029
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17292    0.30564   -0.27111   -0.07745
+ 4   Si     1    0.17292   -0.28588    0.29590    0.06029
                             s
- 5   C      0    0.19077   -0.43678
+ 5   C      0    0.18376    0.42867
                             px         pz         py
- 5   C      1    0.00000    0.00002   -0.00002    0.00001
+ 5   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 6   C      0    0.00559    0.07476
+ 6   C      0    0.00113   -0.03356
                             px         pz         py
- 6   C      1    0.00000   -0.00001    0.00002    0.00000
+ 6   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 7   C      0    0.11113    0.33336
+ 7   C      0    0.12122   -0.34817
                             px         pz         py
- 7   C      1    0.00000    0.00002   -0.00002   -0.00000
+ 7   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 8   C      0    0.00082    0.02866
+ 8   C      0    0.00220   -0.04694
                             px         pz         py
- 8   C      1    0.00000   -0.00001    0.00001    0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1729     2(Si  )   0.1729     3(Si  )   0.1729     4(Si  )   0.1729
-     5(C   )   0.1908     6(C   )   0.0056     7(C   )   0.1111     8(C   )   0.0008
+     5(C   )   0.1838     6(C   )   0.0011     7(C   )   0.1212     8(C   )   0.0022
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -10182,43 +10248,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17292    0.05496   -0.16932    0.37581
+ 1   Si     1    0.17292    0.12955   -0.04518   -0.39255
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17292   -0.05496   -0.16932   -0.37581
+ 2   Si     1    0.17292   -0.12955   -0.04518    0.39256
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17292   -0.05496    0.16932    0.37581
+ 3   Si     1    0.17292   -0.12955    0.04518   -0.39255
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17292    0.05496    0.16932   -0.37581
+ 4   Si     1    0.17292    0.12955    0.04518    0.39256
                             s
- 5   C      0    0.03047   -0.17455
+ 5   C      0    0.04233    0.20575
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00001    0.00001
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.16051    0.40064
+ 6   C      0    0.02115   -0.14543
                             px         pz         py
- 6   C      1    0.00000   -0.00000   -0.00002    0.00001
+ 6   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 7   C      0    0.10710   -0.32725
+ 7   C      0    0.10139    0.31841
                             px         pz         py
- 7   C      1    0.00000    0.00000   -0.00000    0.00001
+ 7   C      1    0.00000    0.00000    0.00000   -0.00001
                             s
- 8   C      0    0.01024    0.10117
+ 8   C      0    0.14344   -0.37873
                             px         pz         py
- 8   C      1    0.00000   -0.00001   -0.00002    0.00001
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1729     2(Si  )   0.1729     3(Si  )   0.1729     4(Si  )   0.1729
-     5(C   )   0.0305     6(C   )   0.1605     7(C   )   0.1071     8(C   )   0.0102
+     5(C   )   0.0423     6(C   )   0.0212     7(C   )   0.1014     8(C   )   0.1434
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -10234,43 +10300,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17292    0.27656   -0.26598   -0.16028
+ 1   Si     1    0.17292    0.27278   -0.28866    0.12324
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17292   -0.27655   -0.26598    0.16028
+ 2   Si     1    0.17292   -0.27278   -0.28866   -0.12324
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17292   -0.27656    0.26599   -0.16028
+ 3   Si     1    0.17292   -0.27278    0.28866    0.12324
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17293    0.27656    0.26599    0.16028
+ 4   Si     1    0.17292    0.27278    0.28866   -0.12324
                             s
- 5   C      0    0.00999    0.09995
+ 5   C      0    0.00514   -0.07168
                             px         pz         py
- 5   C      1    0.00000    0.00001    0.00001   -0.00001
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 6   C      0    0.06513    0.25521
+ 6   C      0    0.20895    0.45712
                             px         pz         py
- 6   C      1    0.00000   -0.00002   -0.00003    0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 7   C      0    0.01301    0.11407
+ 7   C      0    0.00863   -0.09288
                             px         pz         py
- 7   C      1    0.00000    0.00001    0.00001   -0.00001
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 8   C      0    0.22018   -0.46923
+ 8   C      0    0.08559   -0.29256
                             px         pz         py
- 8   C      1    0.00000   -0.00001   -0.00003   -0.00001
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1729     2(Si  )   0.1729     3(Si  )   0.1729     4(Si  )   0.1729
-     5(C   )   0.0100     6(C   )   0.0651     7(C   )   0.0130     8(C   )   0.2202
+     5(C   )   0.0051     6(C   )   0.2090     7(C   )   0.0086     8(C   )   0.0856
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -10296,7 +10362,7 @@ NO  ATOM  L  POPULATION
                             s
  3   Si     0    0.15185   -0.38968
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
  4   Si     0    0.15185   -0.38968
                             px         pz         py
@@ -10304,11 +10370,11 @@ NO  ATOM  L  POPULATION
                             s
  5   C      0    0.09815   -0.31329
                             px         pz         py
- 5   C      1    0.00000    0.00000   -0.00000    0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  6   C      0    0.09815   -0.31329
                             px         pz         py
- 6   C      1    0.00000    0.00000    0.00000   -0.00000
+ 6   C      1    0.00000    0.00000    0.00000    0.00000
                             s
  7   C      0    0.09815   -0.31329
                             px         pz         py
@@ -10316,7 +10382,7 @@ NO  ATOM  L  POPULATION
                             s
  8   C      0    0.09815   -0.31329
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00000
 
 
 === DISTRIBUTION ===
@@ -10329,30 +10395,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51275    0.34683    1.16592
- 1   Si     DOWN    1.51275    0.34683    1.16592
+ 1   Si     UP      1.51276    0.34683    1.16593
+ 1   Si     DOWN    1.51276    0.34683    1.16593
  2   Si     UP      1.51276    0.34683    1.16593
  2   Si     DOWN    1.51276    0.34683    1.16593
  3   Si     UP      1.51276    0.34683    1.16593
  3   Si     DOWN    1.51276    0.34683    1.16593
- 4   Si     UP      1.51277    0.34683    1.16594
- 4   Si     DOWN    1.51277    0.34683    1.16594
- 5   C      UP      2.48724    0.32939    2.15785
- 5   C      DOWN    2.48724    0.32939    2.15785
- 6   C      UP      2.48724    0.32939    2.15785
- 6   C      DOWN    2.48724    0.32939    2.15785
- 7   C      UP      2.48724    0.32939    2.15785
- 7   C      DOWN    2.48724    0.32939    2.15785
- 8   C      UP      2.48724    0.32939    2.15785
- 8   C      DOWN    2.48724    0.32939    2.15785
+ 4   Si     UP      1.51276    0.34683    1.16593
+ 4   Si     DOWN    1.51276    0.34683    1.16593
+ 5   C      UP      2.48724    0.32938    2.15786
+ 5   C      DOWN    2.48724    0.32938    2.15786
+ 6   C      UP      2.48724    0.32938    2.15785
+ 6   C      DOWN    2.48724    0.32938    2.15785
+ 7   C      UP      2.48724    0.32938    2.15786
+ 7   C      DOWN    2.48724    0.32938    2.15786
+ 8   C      UP      2.48724    0.32938    2.15786
+ 8   C      DOWN    2.48724    0.32938    2.15786
 
 
 
@@ -10362,7 +10428,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.91%      83.09%       0.00%       0.00% 
   UP       16.91%      83.09%       0.00%       0.00% 
  TOTAL     16.91%      83.09%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -10371,72 +10437,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.794       4.000       1.206
-     2  Si        -2.794       4.000       1.206
-     3  Si        -2.795       4.000       1.205
-     4  Si        -2.795       4.000       1.205
-     5  C         -5.208       4.000      -1.208
-     6  C         -5.205       4.000      -1.205
-     7  C         -5.205       4.000      -1.205
-     8  C         -5.205       4.000      -1.205
-     Total Q     -32.000      32.000      -0.000
-
-
+     1  Si        -2.591       4.000       1.409
+     2  Si        -2.591       4.000       1.409
+     3  Si        -2.591       4.000       1.409
+     4  Si        -2.591       4.000       1.409
+     5  C         -5.409       4.000      -1.409
+     6  C         -5.409       4.000      -1.409
+     7  C         -5.409       4.000      -1.409
+     8  C         -5.409       4.000      -1.409
+     Total Q     -32.000      32.000       0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -2.755       7.094      -7.134
-     2  Si         4.000      -2.754       7.092      -7.133
-     3  Si         4.000      -2.762       7.108      -7.140
-     4  Si         4.000      -2.770       7.121      -7.146
-     5  C          4.000       0.397       0.072      -5.677
-     6  C          4.000       0.437      -0.001      -5.641
-     7  C          4.000       0.438      -0.002      -5.640
-     8  C          4.000       0.436       0.000      -5.642
+     1  Si         4.000       2.152      -1.367      -3.375
+     2  Si         4.000       2.152      -1.367      -3.375
+     3  Si         4.000       2.152      -1.367      -3.375
+     4  Si         4.000       2.152      -1.367      -3.375
+     5  C          4.000       1.984      -2.331      -5.062
+     6  C          4.000       1.984      -2.331      -5.062
+     7  C          4.000       1.984      -2.331      -5.062
+     8  C          4.000       1.984      -2.331      -5.062
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
-                    (ion)          =(    0.00000    0.00001    0.00001 )
-                    (electronic)   =(   -0.00000   -0.00001   -0.00001 )
-      2 Si   Atomic Electric Field =(    0.00000    0.00002    0.00000 )
-                    (ion)          =(   -0.00000   -0.00004   -0.00001 )
-                    (electronic)   =(    0.00000    0.00006    0.00001 )
+      1 Si   Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00001 )
+                    (electronic)   =(   -0.00000    0.00000   -0.00001 )
+      2 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00001 )
+                    (electronic)   =(    0.00000    0.00000    0.00001 )
       3 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
-                    (ion)          =(    0.00000   -0.00001   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00001    0.00000 )
-      4 Si   Atomic Electric Field =(    0.00000   -0.00002   -0.00000 )
-                    (ion)          =(   -0.00000    0.00004    0.00000 )
-                    (electronic)   =(    0.00000   -0.00006   -0.00000 )
-      5 C    Atomic Electric Field =(   -0.00002   -0.00003   -0.00001 )
-                    (ion)          =(    0.00000    0.00002    0.00002 )
-                    (electronic)   =(   -0.00002   -0.00005   -0.00002 )
-      6 C    Atomic Electric Field =(   -0.00000    0.00003   -0.00004 )
-                    (ion)          =(   -0.00001   -0.00002    0.00001 )
-                    (electronic)   =(    0.00000    0.00005   -0.00005 )
-      7 C    Atomic Electric Field =(    0.00002   -0.00004    0.00001 )
-                    (ion)          =(   -0.00000    0.00002   -0.00001 )
-                    (electronic)   =(    0.00003   -0.00005    0.00002 )
-      8 C    Atomic Electric Field =(    0.00000    0.00004    0.00004 )
-                    (ion)          =(    0.00001   -0.00002   -0.00001 )
-                    (electronic)   =(   -0.00001    0.00005    0.00005 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      4 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      5 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      6 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      7 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      8 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -10444,46 +10510,51 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.498803E+00
-  main loop   :   0.157989E+01
-  epilogue    :   0.104912E+01
-  total       :   0.312782E+01
-  cputime/step:   0.197487E-01       (      80 evalulations,      36 linesearches)
+  prologue    :   0.133887E+00
+  main loop   :   0.481133E+01
+  epilogue    :   0.161413E+00
+  total       :   0.510663E+01
+  cputime/step:   0.594725E-02       (     809 evalulations,     132 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.312898E+01  0.391122E-01       100.0 %
-  i/o time                   :   0.812329E+00  0.101541E-01        26.0 %
-  FFTs                       :   0.262644E-01  0.328305E-03         0.8 %
-  dot products               :   0.104488E+00  0.130611E-02         3.3 %
-  geodesic                   :   0.190496E+00  0.238120E-02         6.1 %
-  ffm_dgemm                  :   0.220984E-01  0.276230E-03         0.7 %
-  fmf_dgemm                  :   0.150310E+00  0.187887E-02         4.8 %
-  m_diagonalize              :   0.372621E-02  0.465776E-04         0.1 %
-  exchange correlation       :   0.624375E-01  0.780469E-03         2.0 %
-  local pseudopotentials     :   0.746727E-03  0.933409E-05         0.0 %
-  non-local pseudopotentials :   0.186873E+00  0.233591E-02         6.0 %
-  hartree potentials         :   0.249975E-02  0.312468E-04         0.1 %
-  ion-ion interaction        :   0.339584E+00  0.424480E-02        10.9 %
-  structure factors          :   0.295049E-01  0.368811E-03         0.9 %
-  phase factors              :   0.188341E-04  0.235426E-06         0.0 %
-  masking and packing        :   0.435947E-01  0.544933E-03         1.4 %
-  queue fft                  :   0.249470E+00  0.311838E-02         8.0 %
-  queue fft (serial)         :   0.170310E+00  0.212887E-02         5.4 %
-  queue fft (message passing):   0.706535E-01  0.883169E-03         2.3 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:26 2013  <<<
+  total time                 :   0.510876E+01  0.631491E-02       100.0 %
+  i/o time                   :   0.127466E+00  0.157560E-03         2.5 %
+  FFTs                       :   0.241135E+00  0.298066E-03         4.7 %
+  dot products               :   0.365561E+00  0.451868E-03         7.2 %
+  geodesic                   :   0.508936E+00  0.629093E-03        10.0 %
+  ffm_dgemm                  :   0.276375E-01  0.341626E-04         0.5 %
+  fmf_dgemm                  :   0.123477E+00  0.152630E-03         2.4 %
+  mmm_dgemm                  :   0.436518E-02  0.539578E-05         0.1 %
+  m_diagonalize              :   0.104534E-01  0.129213E-04         0.2 %
+  exchange correlation       :   0.222535E+00  0.275074E-03         4.4 %
+  local pseudopotentials     :   0.473191E-03  0.584909E-06         0.0 %
+  non-local pseudopotentials :   0.300912E+00  0.371956E-03         5.9 %
+  hartree potentials         :   0.139253E-01  0.172129E-04         0.3 %
+  ion-ion interaction        :   0.773849E-01  0.956550E-04         1.5 %
+  structure factors          :   0.411058E-01  0.508107E-04         0.8 %
+  phase factors              :   0.200980E-04  0.248430E-07         0.0 %
+  masking and packing        :   0.835756E+00  0.103307E-02        16.4 %
+  queue fft                  :   0.301391E+01  0.372547E-02        59.0 %
+  queue fft (serial)         :   0.649467E+00  0.802802E-03        12.7 %
+  queue fft (message passing):   0.233009E+01  0.288021E-02        45.6 %
+  non-local psp FFM          :   0.184809E+00  0.228441E-03         3.6 %
+  non-local psp FMF          :   0.687546E-01  0.849872E-04         1.3 %
+  non-local psp FFM A        :   0.128562E-01  0.158914E-04         0.3 %
+  non-local psp FFM B        :   0.140478E+00  0.173644E-03         2.7 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:45 2023  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -38.35673516 -3.4D-04  0.00383  0.00116  0.00588  0.01951     19.3
+@    3     -38.35673518 -3.4D-04  0.00383  0.00115  0.00588  0.01951     46.7
                                                                     
 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -10494,13 +10565,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:26 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:45 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -10514,18 +10587,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -10541,7 +10607,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -10549,36 +10615,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
       lattice:    a1=<   8.189   0.000  -0.000 >
-                  a2=<   0.000   8.189  -0.000 >
-                  a3=<  -0.000  -0.000   8.189 >
+                  a2=<   0.000   8.189   0.000 >
+                  a3=<  -0.000   0.000   8.189 >
       reciprocal: b1=<   0.767  -0.000   0.000 >
-                  b2=<  -0.000   0.767   0.000 >
-                  b3=<   0.000   0.000   0.767 >
+                  b2=<  -0.000   0.767  -0.000 >
+                  b3=<   0.000  -0.000   0.767 >
       lattice:    a=       8.189 b=      8.189 c=       8.189
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       549.2
 
-      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.61  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.61  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.08025204)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -10589,124 +10655,129 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:27 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:46 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835676522E+02   -0.13771E-07    0.55200E-06
-      20   -0.3835676524E+02   -0.75033E-09    0.17438E-09
+      10   -0.3835676511E+02   -0.25866E-08    0.60626E-06
+      20   -0.3835676511E+02    0.00000E+00    0.66165E-10
+      30   -0.3835676524E+02   -0.59955E-09    0.90052E-08
+     -  10 steepest descent iterations performed
+      40   -0.3835676525E+02    0.00000E+00    0.38853E-09
+      50   -0.3835676526E+02   -0.15950E-09    0.33240E-09
+     -  10 steepest descent iterations performed
+      60   -0.3835676526E+02   -0.71054E-14    0.28993E-11
+      70   -0.3835676526E+02   -0.14602E-10    0.82655E-10
+     -  10 steepest descent iterations performed
+      80   -0.3835676526E+02   -0.65903E-12    0.14891E-10
+      90   -0.3835676526E+02   -0.58442E-12    0.42725E-13
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:27 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:49 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835676524E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.4994141428E+01 (    0.31213E+00/electron)
- hartree   energy    :   0.5033080470E+01 (    0.31457E+00/electron)
- exc-corr  energy    :  -0.1230712884E+02 (   -0.76920E+00/electron)
- ion-ion   energy    :  -0.4209809941E+02 (   -0.52623E+01/ion)
+ total     energy    :  -0.3835676526E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.4994156995E+01 (    0.31213E+00/electron)
+ hartree   energy    :   0.5033092495E+01 (    0.31457E+00/electron)
+ exc-corr  energy    :  -0.1230713273E+02 (   -0.76920E+00/electron)
+ ion-ion   energy    :  -0.4209810420E+02 (   -0.52623E+01/ion)
 
- kinetic (planewave) :   0.2426319201E+02 (    0.15164E+01/electron)
- V_local (planewave) :  -0.1584399409E+02 (   -0.99025E+00/electron)
- V_nl    (planewave) :   0.2596184619E+01 (    0.16226E+00/electron)
- V_Coul  (planewave) :   0.1006616094E+02 (    0.62914E+00/electron)
- V_xc.   (planewave) :  -0.1608740206E+02 (   -0.10055E+01/electron)
- Virial Coefficient  :  -0.7941679963E+00
+ kinetic (planewave) :   0.2426321106E+02 (    0.15165E+01/electron)
+ V_local (planewave) :  -0.1584400318E+02 (   -0.99025E+00/electron)
+ V_nl    (planewave) :   0.2596171302E+01 (    0.16226E+00/electron)
+ V_Coul  (planewave) :   0.1006618499E+02 (    0.62914E+00/electron)
+ V_xc.   (planewave) :  -0.1608740718E+02 (   -0.10055E+01/electron)
+ Virial Coefficient  :  -0.7941675163E+00
 
  orbital energies:
-     0.3666873E+00 (   9.978eV)
-     0.3666873E+00 (   9.978eV)
-     0.3666873E+00 (   9.978eV)
-     0.2420676E+00 (   6.587eV)
-     0.2420671E+00 (   6.587eV)
+     0.3666881E+00 (   9.978eV)
+     0.3666880E+00 (   9.978eV)
+     0.3666880E+00 (   9.978eV)
+     0.2420667E+00 (   6.587eV)
      0.2420666E+00 (   6.587eV)
-     0.2420653E+00 (   6.587eV)
-     0.2420647E+00 (   6.587eV)
-     0.2420642E+00 (   6.587eV)
-     0.6681614E-01 (   1.818eV)
-     0.6681596E-01 (   1.818eV)
-     0.6681560E-01 (   1.818eV)
-    -0.1476552E-01 (  -0.402eV)
-    -0.1476553E-01 (  -0.402eV)
-    -0.1476553E-01 (  -0.402eV)
-    -0.2115378E+00 (  -5.756eV)
+     0.2420664E+00 (   6.587eV)
+     0.2420664E+00 (   6.587eV)
+     0.2420662E+00 (   6.587eV)
+     0.2420661E+00 (   6.587eV)
+     0.6681613E-01 (   1.818eV)
+     0.6681611E-01 (   1.818eV)
+     0.6681610E-01 (   1.818eV)
+    -0.1476490E-01 (  -0.402eV)
+    -0.1476491E-01 (  -0.402eV)
+    -0.1476491E-01 (  -0.402eV)
+    -0.2115375E+00 (  -5.756eV)
 
- Total PSPW energy   :  -0.3835676524E+02
+ Total PSPW energy     :  -0.3835676526E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0000,   -0.0000 )
-spin down   (   -0.0000,   -0.0000,   -0.0000 )
-     total  (   -0.0000,   -0.0000,   -0.0000 )
-ionic       (   -0.0000,   -0.0000,    0.0000 )
-crystal     (   -0.0000,   -0.0000,    0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0001 au,       0.0001 Debye
+spin up     (    0.0000,   -0.0000,   -0.0000 )
+spin down   (    0.0000,   -0.0000,   -0.0000 )
+     total  (    0.0000,   -0.0000,   -0.0000 )
+ionic       (    0.0000,    1.0237,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.0000,    0.0000 ) au
-|mu| =     0.0001 au,       0.0001 Debye
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+mu   =  (    0.0000,   32.7573,    0.0000 ) au
+|mu| =    32.7573 au,      83.2560 Debye
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.166801     -2.166794     -2.166796
-Si           -0.000002     -0.000041      2.166796
-Si            0.000002      2.166794     -0.000000
-Si            2.166801      0.000040      0.000001
-C            -1.083426     -1.083414     -1.083375
-C             1.083378      1.083411     -1.083449
-C             1.083433     -1.083420      1.083380
-C            -1.083385      1.083422      1.083445
+ 
+                        8
+ 
+Si           -2.166800      2.166800     -2.166797
+Si           -0.000000     -0.000001      2.166798
+Si            0.000001      2.166801     -0.000000
+Si            2.166801      0.000002      0.000001
+C            -1.083399     -1.083397     -1.083398
+C             1.083397      1.083397     -1.083402
+C             1.083405     -1.083405      1.083400
+C            -1.083401      1.083405      1.083402
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -10724,35 +10795,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01327   -0.07964    0.06828   -0.04760
+ 1   Si     1    0.01328   -0.08084   -0.04972    0.06534
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01327   -0.07958    0.06831   -0.04764
+ 2   Si     1    0.01327   -0.08083   -0.04972    0.06533
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01328   -0.07956    0.06842   -0.04760
+ 3   Si     1    0.01328   -0.08083   -0.04972    0.06534
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01329   -0.07964    0.06840   -0.04764
+ 4   Si     1    0.01328   -0.08084   -0.04972    0.06533
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23674    0.33614   -0.28864    0.20108
+ 5   C      1    0.23672    0.34136    0.20995   -0.27590
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23672    0.33612   -0.28863    0.20107
+ 6   C      1    0.23672    0.34135    0.20995   -0.27590
                             s
- 7   C      0    0.00000    0.00003
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23671    0.33613   -0.28862    0.20107
+ 7   C      1    0.23672    0.34135    0.20995   -0.27590
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23672    0.33614   -0.28862    0.20108
+ 8   C      1    0.23673    0.34136    0.20995   -0.27590
 
 
 === DISTRIBUTION ===
@@ -10774,37 +10845,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01327    0.00552   -0.06142   -0.09729
+ 1   Si     1    0.01327    0.03294    0.06434    0.08972
                             s
- 2   Si     0    0.00000    0.00002
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01328    0.00543   -0.06142   -0.09737
+ 2   Si     1    0.01328    0.03295    0.06434    0.08973
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01327    0.00541   -0.06145   -0.09730
+ 3   Si     1    0.01328    0.03296    0.06434    0.08972
                             s
- 4   Si     0    0.00000   -0.00002
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01329    0.00552   -0.06145   -0.09737
+ 4   Si     1    0.01328    0.03293    0.06434    0.08973
                             s
- 5   C      0    0.00000    0.00003
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23671   -0.02308    0.25939    0.41097
+ 5   C      1    0.23673   -0.13912   -0.27170   -0.37888
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23672   -0.02311    0.25940    0.41097
+ 6   C      1    0.23672   -0.13912   -0.27170   -0.37888
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23673   -0.02311    0.25942    0.41097
+ 7   C      1    0.23673   -0.13912   -0.27170   -0.37888
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23673   -0.02307    0.25942    0.41097
+ 8   C      1    0.23672   -0.13912   -0.27170   -0.37888
 
 
 === DISTRIBUTION ===
@@ -10826,37 +10897,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01327   -0.08306   -0.06953    0.03919
+ 1   Si     1    0.01328   -0.07520    0.08163   -0.03092
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01329   -0.08318   -0.06952    0.03921
+ 2   Si     1    0.01328   -0.07520    0.08163   -0.03093
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01328   -0.08319   -0.06947    0.03920
+ 3   Si     1    0.01328   -0.07520    0.08163   -0.03092
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01327   -0.08309   -0.06949    0.03920
+ 4   Si     1    0.01328   -0.07520    0.08163   -0.03093
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23672    0.35100    0.29347   -0.16551
+ 5   C      1    0.23672    0.31756   -0.34471    0.13059
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23674    0.35101    0.29347   -0.16552
+ 6   C      1    0.23673    0.31757   -0.34471    0.13059
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23672    0.35101    0.29346   -0.16551
+ 7   C      1    0.23673    0.31757   -0.34471    0.13059
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23672    0.35100    0.29347   -0.16551
+ 8   C      1    0.23672    0.31756   -0.34471    0.13059
 
 
 === DISTRIBUTION ===
@@ -10880,41 +10951,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.07508   -0.23616   -0.13869   -0.00856
+ 1   Si     1    0.03632   -0.09504   -0.01982   -0.16398
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.05284   -0.18198    0.13869    0.02207
+ 2   Si     1    0.16432    0.30420    0.01982   -0.26718
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.12691    0.18197   -0.30614    0.00856
+ 3   Si     1    0.12159   -0.30420   -0.04642    0.16398
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.14997    0.23615    0.30613   -0.02207
+ 4   Si     1    0.08257    0.09504    0.04642    0.26718
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.09413    0.26151    0.05143    0.15199
+ 5   C      1    0.14360    0.30158    0.17949   -0.14294
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.20591   -0.27788   -0.05142    0.35503
+ 6   C      1    0.09342    0.22125   -0.17949   -0.11069
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.10053    0.27789    0.01428   -0.15199
+ 7   C      1    0.16218   -0.22125    0.30463    0.14294
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.19464   -0.26150   -0.01427   -0.35503
+ 8   C      1    0.19600   -0.30158   -0.30463    0.11069
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0751     2(Si  )   0.0528     3(Si  )   0.1269     4(Si  )   0.1500
-     5(C   )   0.0941     6(C   )   0.2059     7(C   )   0.1005     8(C   )   0.1946
+     1(Si  )   0.0363     2(Si  )   0.1643     3(Si  )   0.1216     4(Si  )   0.0826
+     5(C   )   0.1436     6(C   )   0.0934     7(C   )   0.1622     8(C   )   0.1960
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -10930,43 +11001,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.07247    0.14224   -0.22845    0.00686
+ 1   Si     1    0.11192    0.28248    0.00168    0.17922
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.15001   -0.30272    0.22844    0.07860
+ 2   Si     1    0.03396    0.07245   -0.00168   -0.16943
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.12380    0.30273    0.17919   -0.00686
+ 3   Si     1    0.09389   -0.07245    0.23775   -0.17922
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.05852   -0.14223   -0.17920   -0.07860
+ 4   Si     1    0.16503   -0.28248   -0.23775    0.16942
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.17034   -0.02196   -0.22629    0.34445
+ 5   C      1    0.14276   -0.15110   -0.33873   -0.07206
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.08033   -0.08168    0.22629   -0.14984
+ 6   C      1    0.26252    0.13923    0.33872   -0.35832
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.22346    0.08167   -0.31327   -0.34446
+ 7   C      1    0.03164   -0.13923    0.08404    0.07206
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.12108    0.02195    0.31327    0.14985
+ 8   C      1    0.15829    0.15110   -0.08404    0.35832
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0725     2(Si  )   0.1500     3(Si  )   0.1238     4(Si  )   0.0585
-     5(C   )   0.1703     6(C   )   0.0803     7(C   )   0.2235     8(C   )   0.1211
+     1(Si  )   0.1119     2(Si  )   0.0340     3(Si  )   0.0939     4(Si  )   0.1650
+     5(C   )   0.1428     6(C   )   0.2625     7(C   )   0.0316     8(C   )   0.1583
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -10984,41 +11055,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.00578    0.00483   -0.07583   -0.00133
+ 1   Si     1    0.18248   -0.10110   -0.41138    0.05502
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.20183   -0.04118    0.07583   -0.44089
+ 2   Si     1    0.18677   -0.09875    0.41138   -0.08820
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.00224    0.04118    0.02335    0.00133
+ 3   Si     1    0.01516    0.09875    0.04879   -0.05502
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.19495   -0.00483   -0.02336    0.44088
+ 4   Si     1    0.02038    0.10110   -0.04879    0.08820
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18338    0.29993   -0.29440    0.08218
+ 5   C      1    0.22501    0.23995   -0.08541    0.40018
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.14396    0.23630    0.29440   -0.03811
+ 6   C      1    0.07210   -0.19972    0.08541   -0.15783
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.11952   -0.23630    0.23860   -0.08216
+ 7   C      1    0.20782    0.19972    0.08826   -0.40018
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.14834   -0.29993   -0.23860    0.03809
+ 8   C      1    0.09028   -0.23995   -0.08826    0.15783
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0058     2(Si  )   0.2018     3(Si  )   0.0022     4(Si  )   0.1949
-     5(C   )   0.1834     6(C   )   0.1440     7(C   )   0.1195     8(C   )   0.1483
+     1(Si  )   0.1825     2(Si  )   0.1868     3(Si  )   0.0152     4(Si  )   0.0204
+     5(C   )   0.2250     6(C   )   0.0721     7(C   )   0.2078     8(C   )   0.0903
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -11036,145 +11107,145 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.19183   -0.11098   -0.03710   -0.42206
+ 1   Si     1    0.08004    0.06928   -0.03341    0.27226
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00219    0.02712    0.03709    0.00914
+ 2   Si     1    0.00941    0.08413    0.03341   -0.03479
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.18862   -0.02711    0.09876    0.42205
+ 3   Si     1    0.19527   -0.08414   -0.33773   -0.27226
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.02215    0.11097   -0.09876   -0.00913
+ 4   Si     1    0.12007   -0.06928    0.33773    0.03479
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18223    0.21297    0.34516    0.13322
-                            s
- 6   C      0    0.00000   -0.00001
-                            px         pz         py
- 6   C      1    0.20292    0.28774   -0.34515   -0.03152
-                            s
- 7   C      0    0.00000    0.00000
-                            px         pz         py
- 7   C      1    0.13212   -0.28774   -0.17771   -0.13321
-                            s
- 8   C      0    0.00000   -0.00000
-                            px         pz         py
- 8   C      1    0.07793   -0.21297    0.17771    0.03153
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1918     2(Si  )   0.0022     3(Si  )   0.1886     4(Si  )   0.0222
-     5(C   )   0.1822     6(C   )   0.2029     7(C   )   0.1321     8(C   )   0.0779
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13386E+01 E= 0.24206E+00 (   6.587eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.13599    0.28885    0.17211   -0.15143
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.04812   -0.13368   -0.17209   -0.02509
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.08872    0.13367   -0.21891    0.15143
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.13198   -0.28885    0.21889    0.02509
-                            s
- 5   C      0    0.00000    0.00000
-                            px         pz         py
- 5   C      1    0.16023    0.13539   -0.17958   -0.33114
-                            s
- 6   C      0    0.00000    0.00001
-                            px         pz         py
- 6   C      1    0.05888    0.07865    0.17957    0.14298
-                            s
- 7   C      0    0.00000    0.00000
-                            px         pz         py
- 7   C      1    0.22658   -0.07865   -0.33278    0.33115
-                            s
- 8   C      0    0.00000   -0.00001
-                            px         pz         py
- 8   C      1    0.14951   -0.13540    0.33278   -0.14298
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1360     2(Si  )   0.0481     3(Si  )   0.0887     4(Si  )   0.1320
-     5(C   )   0.1602     6(C   )   0.0589     7(C   )   0.2266     8(C   )   0.1495
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13386E+01 E= 0.24206E+00 (   6.587eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.12607    0.17501   -0.30697   -0.03480
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.15221    0.23945    0.30697    0.02528
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.07690   -0.23946   -0.13547    0.03480
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.04961   -0.17499    0.13548   -0.02528
-                            s
- 5   C      0    0.00000    0.00000
-                            px         pz         py
- 5   C      1    0.10249    0.27402    0.07551   -0.14730
+ 5   C      1    0.11498    0.08105   -0.17716   -0.27753
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.20081   -0.26248   -0.07551   -0.35526
+ 6   C      1    0.17592   -0.36900    0.17716    0.09150
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.09060    0.26248    0.00265    0.14730
+ 7   C      1    0.25128    0.36900    0.19518    0.27753
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.20131   -0.27403   -0.00265    0.35526
+ 8   C      1    0.05303   -0.08104   -0.19518   -0.09150
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1261     2(Si  )   0.1522     3(Si  )   0.0769     4(Si  )   0.0496
-     5(C   )   0.1025     6(C   )   0.2008     7(C   )   0.0906     8(C   )   0.2013
+     1(Si  )   0.0800     2(Si  )   0.0094     3(Si  )   0.1953     4(Si  )   0.1201
+     5(C   )   0.1150     6(C   )   0.1759     7(C   )   0.2513     8(C   )   0.0530
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13386E+01 E= 0.24207E+00 (   6.587eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.16146   -0.29249    0.16663    0.21940
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.05963   -0.08539   -0.16663   -0.15675
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.06451    0.08539    0.09527   -0.21940
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.11920    0.29249   -0.09527    0.15676
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.08376   -0.19677   -0.10250    0.18584
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.09929    0.12081    0.10250    0.27238
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.17419   -0.12081    0.35363   -0.18584
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.23796    0.19678   -0.35363   -0.27238
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1615     2(Si  )   0.0596     3(Si  )   0.0645     4(Si  )   0.1192
+     5(C   )   0.0838     6(C   )   0.0993     7(C   )   0.1742     8(C   )   0.2380
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13386E+01 E= 0.24207E+00 (   6.587eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.03497   -0.11400   -0.06231    0.13452
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.15311    0.28370    0.06231    0.26219
+                            s
+ 3   Si     0    0.00000    0.00000
+                            px         pz         py
+ 3   Si     1    0.11677   -0.28370    0.13488   -0.13452
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.09993    0.11400   -0.13488   -0.26219
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18270   -0.28453    0.31853    0.01667
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18957   -0.19652   -0.31853   -0.22245
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.06570    0.19652    0.16372   -0.01667
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.15724    0.28453   -0.16372    0.22245
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0350     2(Si  )   0.1531     3(Si  )   0.1168     4(Si  )   0.0999
+     5(C   )   0.1827     6(C   )   0.1896     7(C   )   0.0657     8(C   )   0.1572
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -11190,42 +11261,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00178    0.04220
+ 1   Si     0    0.01296    0.11386
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00001
+ 1   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.06534    0.25561
+ 2   Si     0    0.00637   -0.07981
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000    0.00002
+ 2   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.01520    0.12330
+ 3   Si     0    0.10837    0.32920
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00002
+ 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.17734   -0.42111
+ 4   Si     0    0.13195   -0.36325
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18509   -0.31991    0.25144    0.13974
+ 5   C      1    0.18509   -0.21055    0.02875    0.37407
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18508    0.31990    0.25144   -0.13973
+ 6   C      1    0.18509    0.21055    0.02875   -0.37407
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18509    0.31991   -0.25144    0.13974
+ 7   C      1    0.18509    0.21055   -0.02875    0.37407
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18508   -0.31990   -0.25144   -0.13973
+ 8   C      1    0.18509   -0.21055   -0.02875   -0.37407
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.0653     3(Si  )   0.0152     4(Si  )   0.1773
+     1(Si  )   0.0130     2(Si  )   0.0064     3(Si  )   0.1084     4(Si  )   0.1320
      5(C   )   0.1851     6(C   )   0.1851     7(C   )   0.1851     8(C   )   0.1851
 
 
@@ -11242,42 +11313,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00178    0.04223
+ 1   Si     0    0.06835   -0.26145
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00001
+ 1   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 2   Si     0    0.10947   -0.33087
+ 2   Si     0    0.16578    0.40716
                             px         pz         py
- 2   Si     1    0.00000   -0.00000    0.00000    0.00003
+ 2   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 3   Si     0    0.14088    0.37534
+ 3   Si     0    0.00018    0.01348
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 4   Si     0    0.00752   -0.08670
+ 4   Si     0    0.02534   -0.15919
                             px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00003
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18508   -0.03755   -0.24369    0.35254
+ 5   C      1    0.18509   -0.35514    0.12302   -0.20935
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18509    0.03754   -0.24370   -0.35255
+ 6   C      1    0.18509    0.35514    0.12302    0.20935
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18508    0.03755    0.24369    0.35254
+ 7   C      1    0.18509    0.35514   -0.12302   -0.20935
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18509   -0.03754    0.24370   -0.35255
+ 8   C      1    0.18509   -0.35514   -0.12302    0.20935
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.1095     3(Si  )   0.1409     4(Si  )   0.0075
+     1(Si  )   0.0684     2(Si  )   0.1658     3(Si  )   0.0002     4(Si  )   0.0253
      5(C   )   0.1851     6(C   )   0.1851     7(C   )   0.1851     8(C   )   0.1851
 
 
@@ -11294,42 +11365,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19118    0.43724
+ 1   Si     0    0.11342   -0.33678
                             px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00000
+ 1   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 2   Si     0    0.01993   -0.14118
+ 2   Si     0    0.02259   -0.15031
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00000    0.00002
+ 2   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 3   Si     0    0.03866   -0.19661
+ 3   Si     0    0.08619    0.29358
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.00989   -0.09944
+ 4   Si     0    0.03745    0.19352
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00002
+ 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18508    0.28519    0.24996    0.20315
+ 5   C      1    0.18509   -0.12096   -0.41125   -0.03648
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18509   -0.28520    0.24995   -0.20316
+ 6   C      1    0.18509    0.12096   -0.41125    0.03648
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18509   -0.28519   -0.24996    0.20315
+ 7   C      1    0.18509    0.12096    0.41125   -0.03648
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18509    0.28520   -0.24995   -0.20316
+ 8   C      1    0.18509   -0.12096    0.41125    0.03648
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1912     2(Si  )   0.0199     3(Si  )   0.0387     4(Si  )   0.0099
+     1(Si  )   0.1134     2(Si  )   0.0226     3(Si  )   0.0862     4(Si  )   0.0374
      5(C   )   0.1851     6(C   )   0.1851     7(C   )   0.1851     8(C   )   0.1851
 
 
@@ -11342,151 +11413,151 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25527E+01 E=-0.14766E-01 (  -0.402eV)
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25527E+01 E=-0.14765E-01 (  -0.402eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17298    0.32730    0.22064    0.13102
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.17298   -0.32730    0.22064   -0.13102
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17298   -0.32730   -0.22064    0.13102
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17298    0.32730   -0.22064   -0.13102
+                            s
+ 5   C      0    0.20527   -0.45307
+                            px         pz         py
+ 5   C      1    0.00000    0.00000   -0.00000   -0.00000
+                            s
+ 6   C      0    0.02515    0.15860
+                            px         pz         py
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 7   C      0    0.07741    0.27822
+                            px         pz         py
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 8   C      0    0.00026    0.01625
+                            px         pz         py
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1730     2(Si  )   0.1730     3(Si  )   0.1730     4(Si  )   0.1730
+     5(C   )   0.2053     6(C   )   0.0252     7(C   )   0.0774     8(C   )   0.0003
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3081    0.6919    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25527E+01 E=-0.14765E-01 (  -0.402eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17298    0.02603    0.18270   -0.37272
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.17298   -0.02603    0.18270    0.37272
+                            s
+ 3   Si     0    0.00000    0.00000
+                            px         pz         py
+ 3   Si     1    0.17297   -0.02603   -0.18270   -0.37272
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17298    0.02603   -0.18270    0.37272
+                            s
+ 5   C      0    0.01197    0.10943
+                            px         pz         py
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
+                            s
+ 6   C      0    0.12479   -0.35326
+                            px         pz         py
+ 6   C      1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 7   C      0    0.15055    0.38800
+                            px         pz         py
+ 7   C      1    0.00000   -0.00000   -0.00000   -0.00000
+                            s
+ 8   C      0    0.02079   -0.14417
+                            px         pz         py
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1730     2(Si  )   0.1730     3(Si  )   0.1730     4(Si  )   0.1730
+     5(C   )   0.0120     6(C   )   0.1248     7(C   )   0.1505     8(C   )   0.0208
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3081    0.6919    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25527E+01 E=-0.14765E-01 (  -0.402eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17298    0.31100    0.26594    0.07434
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.17298   -0.31101    0.26595   -0.07434
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.17297   -0.31100   -0.26594    0.07434
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.17297    0.31100   -0.26594   -0.07434
-                            s
- 5   C      0    0.18888   -0.43460
-                            px         pz         py
- 5   C      1    0.00000    0.00001   -0.00001    0.00001
-                            s
- 6   C      0    0.00635    0.07968
-                            px         pz         py
- 6   C      1    0.00000   -0.00001    0.00001    0.00000
-                            s
- 7   C      0    0.11249    0.33539
-                            px         pz         py
- 7   C      1    0.00000    0.00001   -0.00001   -0.00000
-                            s
- 8   C      0    0.00038    0.01954
-                            px         pz         py
- 8   C      1    0.00000   -0.00000    0.00001    0.00000
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1730     2(Si  )   0.1730     3(Si  )   0.1730     4(Si  )   0.1730
-     5(C   )   0.1889     6(C   )   0.0063     7(C   )   0.1125     8(C   )   0.0004
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3081    0.6919    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25527E+01 E=-0.14766E-01 (  -0.402eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17297   -0.06900    0.18325   -0.36692
+ 1   Si     1    0.17298    0.25528   -0.30152   -0.12997
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17297    0.06899    0.18325    0.36692
+ 2   Si     1    0.17298   -0.25528   -0.30152    0.12997
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17298    0.06900   -0.18325   -0.36693
+ 3   Si     1    0.17298   -0.25528    0.30152   -0.12997
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17298   -0.06900   -0.18325    0.36692
+ 4   Si     1    0.17298    0.25528    0.30152    0.12997
                             s
- 5   C      0    0.02843    0.16861
+ 5   C      0    0.01383    0.11758
                             px         pz         py
- 5   C      1    0.00000    0.00000   -0.00001   -0.00000
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 6   C      0    0.17071   -0.41318
+ 6   C      0    0.08113    0.28483
                             px         pz         py
- 6   C      1    0.00000    0.00000    0.00001   -0.00001
+ 6   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 7   C      0    0.10310    0.32109
+ 7   C      0    0.00312    0.05587
                             px         pz         py
- 7   C      1    0.00000   -0.00000    0.00000   -0.00001
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
- 8   C      0    0.00586   -0.07652
+ 8   C      0    0.21002   -0.45828
                             px         pz         py
- 8   C      1    0.00000    0.00001    0.00001   -0.00001
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1730     2(Si  )   0.1730     3(Si  )   0.1730     4(Si  )   0.1730
-     5(C   )   0.0284     6(C   )   0.1707     7(C   )   0.1031     8(C   )   0.0059
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3081    0.6919    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25527E+01 E=-0.14766E-01 (  -0.402eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17297    0.26738   -0.26204   -0.18115
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.17297   -0.26738   -0.26204    0.18115
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.17298   -0.26738    0.26205   -0.18115
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.17298    0.26738    0.26205    0.18115
-                            s
- 5   C      0    0.01376    0.11732
-                            px         pz         py
- 5   C      1    0.00000    0.00000    0.00000   -0.00000
-                            s
- 6   C      0    0.05401    0.23240
-                            px         pz         py
- 6   C      1    0.00000   -0.00001   -0.00002    0.00000
-                            s
- 7   C      0    0.01549    0.12444
-                            px         pz         py
- 7   C      1    0.00000    0.00001    0.00001   -0.00001
-                            s
- 8   C      0    0.22484   -0.47417
-                            px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00002   -0.00001
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1730     2(Si  )   0.1730     3(Si  )   0.1730     4(Si  )   0.1730
-     5(C   )   0.0138     6(C   )   0.0540     7(C   )   0.0155     8(C   )   0.2248
+     5(C   )   0.0138     6(C   )   0.0811     7(C   )   0.0031     8(C   )   0.2100
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -11502,13 +11573,13 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.15185   -0.38968
+ 1   Si     0    0.15186   -0.38969
                             px         pz         py
- 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
  2   Si     0    0.15186   -0.38969
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00000
+ 2   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
  3   Si     0    0.15186   -0.38969
                             px         pz         py
@@ -11520,7 +11591,7 @@ NO  ATOM  L  POPULATION
                             s
  5   C      0    0.09814   -0.31328
                             px         pz         py
- 5   C      1    0.00000    0.00000    0.00000    0.00000
+ 5   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
  6   C      0    0.09814   -0.31328
                             px         pz         py
@@ -11528,11 +11599,11 @@ NO  ATOM  L  POPULATION
                             s
  7   C      0    0.09814   -0.31328
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000    0.00000    0.00000
                             s
  8   C      0    0.09814   -0.31328
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
@@ -11545,30 +11616,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
  1   Si     UP      1.51254    0.34660    1.16594
  1   Si     DOWN    1.51254    0.34660    1.16594
- 2   Si     UP      1.51255    0.34660    1.16595
- 2   Si     DOWN    1.51255    0.34660    1.16595
- 3   Si     UP      1.51255    0.34660    1.16595
- 3   Si     DOWN    1.51255    0.34660    1.16595
- 4   Si     UP      1.51255    0.34660    1.16595
- 4   Si     DOWN    1.51255    0.34660    1.16595
- 5   C      UP      2.48745    0.32922    2.15823
- 5   C      DOWN    2.48745    0.32922    2.15823
- 6   C      UP      2.48745    0.32922    2.15823
- 6   C      DOWN    2.48745    0.32922    2.15823
- 7   C      UP      2.48745    0.32922    2.15823
- 7   C      DOWN    2.48745    0.32922    2.15823
- 8   C      UP      2.48745    0.32922    2.15823
- 8   C      DOWN    2.48745    0.32922    2.15823
+ 2   Si     UP      1.51254    0.34660    1.16594
+ 2   Si     DOWN    1.51254    0.34660    1.16594
+ 3   Si     UP      1.51254    0.34660    1.16594
+ 3   Si     DOWN    1.51254    0.34660    1.16594
+ 4   Si     UP      1.51254    0.34660    1.16594
+ 4   Si     DOWN    1.51254    0.34660    1.16594
+ 5   C      UP      2.48746    0.32922    2.15824
+ 5   C      DOWN    2.48746    0.32922    2.15824
+ 6   C      UP      2.48746    0.32922    2.15824
+ 6   C      DOWN    2.48746    0.32922    2.15824
+ 7   C      UP      2.48746    0.32922    2.15824
+ 7   C      DOWN    2.48746    0.32922    2.15824
+ 8   C      UP      2.48746    0.32922    2.15824
+ 8   C      DOWN    2.48746    0.32922    2.15824
 
 
 
@@ -11578,7 +11649,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.90%      83.10%       0.00%       0.00% 
   UP       16.90%      83.10%       0.00%       0.00% 
  TOTAL     16.90%      83.10%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -11587,72 +11658,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.742       4.000       1.258
-     2  Si        -2.743       4.000       1.257
-     3  Si        -2.741       4.000       1.259
-     4  Si        -2.741       4.000       1.259
-     5  C         -5.254       4.000      -1.254
-     6  C         -5.259       4.000      -1.259
-     7  C         -5.260       4.000      -1.260
-     8  C         -5.260       4.000      -1.260
+     1  Si        -2.590       4.000       1.410
+     2  Si        -2.590       4.000       1.410
+     3  Si        -2.590       4.000       1.410
+     4  Si        -2.590       4.000       1.410
+     5  C         -5.410       4.000      -1.410
+     6  C         -5.410       4.000      -1.410
+     7  C         -5.410       4.000      -1.410
+     8  C         -5.410       4.000      -1.410
      Total Q     -32.000      32.000      -0.000
-
-
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -2.379       6.400      -6.763
-     2  Si         4.000      -2.389       6.418      -6.772
-     3  Si         4.000      -2.365       6.374      -6.751
-     4  Si         4.000      -2.350       6.348      -6.738
-     5  C          4.000       0.133       0.563      -5.951
-     6  C          4.000       0.062       0.696      -6.017
-     7  C          4.000       0.059       0.702      -6.020
-     8  C          4.000       0.058       0.702      -6.020
+     1  Si         4.000       2.151      -1.368      -3.374
+     2  Si         4.000       2.151      -1.368      -3.374
+     3  Si         4.000       2.151      -1.368      -3.374
+     4  Si         4.000       2.151      -1.368      -3.374
+     5  C          4.000       1.984      -2.333      -5.061
+     6  C          4.000       1.984      -2.333      -5.061
+     7  C          4.000       1.984      -2.333      -5.061
+     8  C          4.000       1.984      -2.333      -5.061
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
-                    (ion)          =(    0.00000    0.00000    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00001   -0.00000 )
-      2 Si   Atomic Electric Field =(    0.00000    0.00001    0.00000 )
-                    (ion)          =(   -0.00000   -0.00002   -0.00000 )
-                    (electronic)   =(    0.00000    0.00003    0.00000 )
+      1 Si   Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00000   -0.00000 )
+      2 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
       3 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
                     (ion)          =(    0.00000   -0.00000   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00001    0.00000 )
-      4 Si   Atomic Electric Field =(    0.00000   -0.00001   -0.00000 )
-                    (ion)          =(   -0.00000    0.00002    0.00000 )
-                    (electronic)   =(    0.00000   -0.00003   -0.00000 )
-      5 C    Atomic Electric Field =(   -0.00001   -0.00003   -0.00002 )
-                    (ion)          =(    0.00000    0.00001    0.00001 )
-                    (electronic)   =(   -0.00001   -0.00004   -0.00003 )
-      6 C    Atomic Electric Field =(    0.00001    0.00003   -0.00002 )
-                    (ion)          =(   -0.00001   -0.00001    0.00001 )
-                    (electronic)   =(    0.00001    0.00004   -0.00002 )
-      7 C    Atomic Electric Field =(    0.00001   -0.00003    0.00002 )
-                    (ion)          =(   -0.00000    0.00001   -0.00001 )
-                    (electronic)   =(    0.00001   -0.00004    0.00003 )
-      8 C    Atomic Electric Field =(   -0.00001    0.00003    0.00002 )
-                    (ion)          =(    0.00000   -0.00001   -0.00001 )
-                    (electronic)   =(   -0.00001    0.00004    0.00002 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
+      4 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00000   -0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
+      6 C    Atomic Electric Field =(    0.00000    0.00000    0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      7 C    Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
+      8 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00000    0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -11660,35 +11731,40 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.483806E+00
-  main loop   :   0.449862E+00
-  epilogue    :   0.297841E+00
-  total       :   0.123151E+01
-  cputime/step:   0.124962E-01       (      36 evalulations,      16 linesearches)
+  prologue    :   0.136532E+00
+  main loop   :   0.328784E+01
+  epilogue    :   0.186568E+00
+  total       :   0.361094E+01
+  cputime/step:   0.574797E-02       (     572 evalulations,      82 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.123231E+01  0.342308E-01       100.0 %
-  i/o time                   :   0.378399E+00  0.105111E-01        30.7 %
-  FFTs                       :   0.128324E-01  0.356455E-03         1.0 %
-  dot products               :   0.456728E-01  0.126869E-02         3.7 %
-  geodesic                   :   0.839035E-01  0.233065E-02         6.8 %
-  ffm_dgemm                  :   0.101235E-01  0.281209E-03         0.8 %
-  fmf_dgemm                  :   0.684525E-01  0.190146E-02         5.6 %
-  m_diagonalize              :   0.171446E-02  0.476238E-04         0.1 %
-  exchange correlation       :   0.284083E-01  0.789119E-03         2.3 %
-  local pseudopotentials     :   0.951290E-04  0.264247E-05         0.0 %
-  non-local pseudopotentials :   0.804086E-01  0.223357E-02         6.5 %
-  hartree potentials         :   0.104996E-02  0.291655E-04         0.1 %
-  ion-ion interaction        :   0.102232E+00  0.283978E-02         8.3 %
-  structure factors          :   0.250156E-01  0.694876E-03         2.0 %
-  phase factors              :   0.181188E-04  0.503300E-06         0.0 %
-  masking and packing        :   0.267779E-01  0.743830E-03         2.2 %
-  queue fft                  :   0.111507E+00  0.309742E-02         9.0 %
-  queue fft (serial)         :   0.767235E-01  0.213121E-02         6.2 %
-  queue fft (message passing):   0.311695E-01  0.865820E-03         2.5 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:28 2013  <<<
+  total time                 :   0.361307E+01  0.631656E-02       100.0 %
+  i/o time                   :   0.128132E+00  0.224008E-03         3.5 %
+  FFTs                       :   0.170485E+00  0.298051E-03         4.7 %
+  dot products               :   0.250089E+00  0.437219E-03         6.9 %
+  geodesic                   :   0.355634E+00  0.621739E-03         9.8 %
+  ffm_dgemm                  :   0.160140E-01  0.279965E-04         0.4 %
+  fmf_dgemm                  :   0.865546E-01  0.151319E-03         2.4 %
+  mmm_dgemm                  :   0.297627E-02  0.520328E-05         0.1 %
+  m_diagonalize              :   0.643866E-02  0.112564E-04         0.2 %
+  exchange correlation       :   0.156776E+00  0.274085E-03         4.3 %
+  local pseudopotentials     :   0.500560E-04  0.875105E-07         0.0 %
+  non-local pseudopotentials :   0.206727E+00  0.361410E-03         5.7 %
+  hartree potentials         :   0.987117E-02  0.172573E-04         0.3 %
+  ion-ion interaction        :   0.454130E-01  0.793934E-04         1.3 %
+  structure factors          :   0.347669E-01  0.607814E-04         1.0 %
+  phase factors              :   0.191610E-04  0.334983E-07         0.0 %
+  masking and packing        :   0.603281E+00  0.105469E-02        16.7 %
+  queue fft                  :   0.213454E+01  0.373170E-02        59.1 %
+  queue fft (serial)         :   0.460574E+00  0.805200E-03        12.7 %
+  queue fft (message passing):   0.164972E+01  0.288413E-02        45.7 %
+  non-local psp FFM          :   0.131226E+00  0.229416E-03         3.6 %
+  non-local psp FMF          :   0.485392E-01  0.848587E-04         1.3 %
+  non-local psp FFM A        :   0.914405E-02  0.159861E-04         0.3 %
+  non-local psp FFM B        :   0.992445E-01  0.173504E-03         2.7 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:49 2023  <<<
  Line search: 
      step= 1.00 grad=-3.3D-05 hess= 2.5D-06 energy=    -38.356765 mode=restrict
  new step= 4.00                   predicted energy=    -38.356826
@@ -11696,54 +11772,54 @@ Time spent doing                        total          step       percent
           --------
           Step   4
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 Si                  14.0000     4.09041098     4.09039626     4.09039736
-    2 Si                  14.0000     0.00000616     0.00010274     4.09042450
-    3 Si                  14.0000     8.18081922     4.09043267     8.18082458
-    4 Si                  14.0000     4.09041431     8.18072626     8.18082205
-    5 C                    6.0000     6.13568414     6.13562803     6.13551628
-    6 C                    6.0000     2.04528453     2.04521300     6.13573530
-    7 C                    6.0000     2.04512030     6.13564681     2.04528946
-    8 C                    6.0000     6.13556298     2.04518009     2.04509643
-
+    1 Si                  14.0000     4.09040851     4.09041228     4.09038580
+    2 Si                  14.0000     0.00000225     0.00001096     4.09044087
+    3 Si                  14.0000     8.18082177     4.09041172     0.00000840
+    4 Si                  14.0000     4.09041648     8.18081214     8.18081846
+    5 C                    6.0000     6.13561132     6.13558650     6.13560692
+    6 C                    6.0000     2.04523435     2.04523212     6.13563553
+    7 C                    6.0000     2.04518037     6.13564744     2.04521485
+    8 C                    6.0000     6.13562623     2.04517688     2.04520486
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
-      a1=<   8.181  -0.000   0.000 >
-      a2=<  -0.000   8.181   0.000 >
-      a3=<   0.000   0.000   8.181 >
+ 
+      a1=<   8.181   0.000  -0.000 >
+      a2=<   0.000   8.181   0.000 >
+      a3=<  -0.000   0.000   8.181 >
       a=       8.181 b=      8.181 c=       8.181
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   547.5
-
+ 
       reciprocal lattice vectors in a.u.
-
-      b1=<   0.768   0.000  -0.000 >
-      b2=<   0.000   0.768  -0.000 >
-      b3=<  -0.000  -0.000   0.768 >
-
+ 
+      b1=<   0.768  -0.000   0.000 >
+      b2=<  -0.000   0.768  -0.000 >
+      b3=<   0.000  -0.000   0.768 >
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -11754,13 +11830,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:28 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:49 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -11774,18 +11852,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -11801,7 +11872,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -11809,36 +11880,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.181  -0.000   0.000 >
-                  a2=<  -0.000   8.181   0.000 >
-                  a3=<   0.000   0.000   8.181 >
-      reciprocal: b1=<   0.768   0.000  -0.000 >
-                  b2=<   0.000   0.768  -0.000 >
-                  b3=<  -0.000  -0.000   0.768 >
+      lattice:    a1=<   8.181   0.000  -0.000 >
+                  a2=<   0.000   8.181   0.000 >
+                  a3=<  -0.000   0.000   8.181 >
+      reciprocal: b1=<   0.768  -0.000   0.000 >
+                  b2=<  -0.000   0.768  -0.000 >
+                  b3=<   0.000  -0.000   0.768 >
       lattice:    a=       8.181 b=      8.181 c=       8.181
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       547.5
 
-      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.60  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.60  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.07497729)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -11849,107 +11920,118 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:28 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:49 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835682569E+02   -0.12471E-06    0.49900E-05
-      20   -0.3835682587E+02   -0.32330E-08    0.21206E-08
-      30   -0.3835682588E+02   -0.92563E-09    0.85548E-10
+      10   -0.3835682536E+02   -0.19532E-06    0.51833E-05
+      20   -0.3835682568E+02   -0.35527E-14    0.11779E-07
+      30   -0.3835682587E+02   -0.12292E-08    0.37020E-08
+     -  10 steepest descent iterations performed
+      40   -0.3835682590E+02    0.17764E-14    0.18558E-08
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+      50   -0.3835682591E+02   -0.58854E-10    0.98641E-09
+     -  10 steepest descent iterations performed
+      60   -0.3835682591E+02    0.00000E+00    0.14904E-10
+      70   -0.3835682591E+02   -0.12040E-10    0.66119E-10
+     -  10 steepest descent iterations performed
+      80   -0.3835682591E+02   -0.35030E-11    0.26028E-10
+      90   -0.3835682591E+02   -0.49525E-11    0.10770E-10
+     -  10 steepest descent iterations performed
+     100   -0.3835682591E+02   -0.35527E-14    0.20687E-11
+     110   -0.3835682591E+02   -0.10854E-11    0.51551E-11
+     -  10 steepest descent iterations performed
+     120   -0.3835682591E+02   -0.62172E-12    0.11098E-13
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:29 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:53 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835682588E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.5030959436E+01 (    0.31443E+00/electron)
- hartree   energy    :   0.5029080819E+01 (    0.31432E+00/electron)
- exc-corr  energy    :  -0.1231621167E+02 (   -0.76976E+00/electron)
- ion-ion   energy    :  -0.4214184898E+02 (   -0.52677E+01/ion)
+ total     energy    :  -0.3835682591E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.5030969241E+01 (    0.31444E+00/electron)
+ hartree   energy    :   0.5029081142E+01 (    0.31432E+00/electron)
+ exc-corr  energy    :  -0.1231621490E+02 (   -0.76976E+00/electron)
+ ion-ion   energy    :  -0.4214185951E+02 (   -0.52677E+01/ion)
 
- kinetic (planewave) :   0.2429622177E+02 (    0.15185E+01/electron)
- V_local (planewave) :  -0.1581933580E+02 (   -0.98871E+00/electron)
- V_nl    (planewave) :   0.2595267974E+01 (    0.16220E+00/electron)
- V_Coul  (planewave) :   0.1005816164E+02 (    0.62864E+00/electron)
- V_xc.   (planewave) :  -0.1609935615E+02 (   -0.10062E+01/electron)
- Virial Coefficient  :  -0.7929324369E+00
+ kinetic (planewave) :   0.2429622672E+02 (    0.15185E+01/electron)
+ V_local (planewave) :  -0.1581933259E+02 (   -0.98871E+00/electron)
+ V_nl    (planewave) :   0.2595273226E+01 (    0.16220E+00/electron)
+ V_Coul  (planewave) :   0.1005816228E+02 (    0.62864E+00/electron)
+ V_xc.   (planewave) :  -0.1609936040E+02 (   -0.10062E+01/electron)
+ Virial Coefficient  :  -0.7929320755E+00
 
  orbital energies:
-     0.3681012E+00 (  10.017eV)
-     0.3681010E+00 (  10.017eV)
-     0.3681007E+00 (  10.017eV)
-     0.2432704E+00 (   6.620eV)
-     0.2432697E+00 (   6.620eV)
-     0.2432684E+00 (   6.620eV)
-     0.2432674E+00 (   6.620eV)
-     0.2432663E+00 (   6.620eV)
-     0.2432655E+00 (   6.620eV)
-     0.6787819E-01 (   1.847eV)
-     0.6787702E-01 (   1.847eV)
-     0.6787646E-01 (   1.847eV)
-    -0.1368375E-01 (  -0.372eV)
-    -0.1368375E-01 (  -0.372eV)
-    -0.1368375E-01 (  -0.372eV)
-    -0.2110111E+00 (  -5.742eV)
+     0.3681014E+00 (  10.017eV)
+     0.3681013E+00 (  10.017eV)
+     0.3681011E+00 (  10.017eV)
+     0.2432691E+00 (   6.620eV)
+     0.2432687E+00 (   6.620eV)
+     0.2432683E+00 (   6.620eV)
+     0.2432682E+00 (   6.620eV)
+     0.2432677E+00 (   6.620eV)
+     0.2432675E+00 (   6.620eV)
+     0.6787758E-01 (   1.847eV)
+     0.6787757E-01 (   1.847eV)
+     0.6787754E-01 (   1.847eV)
+    -0.1368347E-01 (  -0.372eV)
+    -0.1368349E-01 (  -0.372eV)
+    -0.1368352E-01 (  -0.372eV)
+    -0.2110110E+00 (  -5.742eV)
 
- Total PSPW energy   :  -0.3835682588E+02
+ Total PSPW energy     :  -0.3835682591E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0000,   -0.0000 )
-spin down   (    0.0000,    0.0000,   -0.0000 )
-     total  (    0.0000,    0.0000,   -0.0000 )
-ionic       (    0.0000,    0.0000,   -0.0000 )
-crystal     (    0.0000,    0.0000,   -0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0000,   -0.0001 ) au
-|mu| =     0.0001 au,       0.0002 Debye
+spin up     (    0.0000,   -0.0000,    0.0000 )
+spin down   (    0.0000,   -0.0000,    0.0000 )
+     total  (    0.0000,   -0.0000,    0.0000 )
+ionic       (    0.0000,    1.0226,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.0000,   -0.0001 ) au
-|mu| =     0.0001 au,       0.0002 Debye
+mu   =  (    0.0000,   32.7233,   -0.0000 ) au
+|mu| =    32.7233 au,      83.1695 Debye
 
 
-Translation force removed: (   -0.00000   -0.00000    0.00000)
+Translation force removed: (   -0.00000    0.00000   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 Si   (    0.00000    0.00000    0.00000 )
-        2 Si   (   -0.00000   -0.00002   -0.00000 )
-        3 Si   (    0.00000   -0.00000   -0.00000 )
-        4 Si   (   -0.00000    0.00002   -0.00000 )
-        5 C    (   -0.00003   -0.00001    0.00004 )
-        6 C    (   -0.00004    0.00000   -0.00006 )
-        7 C    (    0.00004   -0.00002   -0.00004 )
-        8 C    (    0.00003    0.00002    0.00006 )
-        C.O.M. (   -0.00000    0.00000   -0.00000 )
+        1 Si   (    0.000001   -0.000000    0.000005 )
+        2 Si   (   -0.000000   -0.000002   -0.000003 )
+        3 Si   (    0.000001   -0.000000   -0.000000 )
+        4 Si   (   -0.000000    0.000001    0.000002 )
+        5 C    (    0.000002    0.000010    0.000003 )
+        6 C    (   -0.000009   -0.000008   -0.000006 )
+        7 C    (    0.000008   -0.000009   -0.000003 )
+        8 C    (   -0.000003    0.000010    0.000000 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.127957E-03
-          |F|/nion  =   0.159946E-04
-          max|Fatom|=   0.703823E-04 (   0.004eV/Angstrom)
+          |F|       =   0.245344E-04
+          |F|/nion  =   0.306679E-05
+          max|Fatom|=   0.132878E-04 (   0.001eV/Angstrom)
 
 
- pseudopotential is not correctly formatted:Si.vpp2                                           
-
+ pseudopotential is not correctly formatted:
+ Si.vpp2                                           
+ 
  Outputing formatted_stress_filename: ./Si.vpp2
- pseudopotential is not correctly formatted:C.vpp2                                            
-
+ pseudopotential is not correctly formatted:
+ C.vpp2                                            
+ 
  Outputing formatted_stress_filename: ./C.vpp2
 
 
@@ -11959,69 +12041,71 @@ Translation force removed: (   -0.00000   -0.00000    0.00000)
 
 
           ============= total gradient ==============
-      S =  (    0.00151   -0.00000    0.00000 )
-           (   -0.00000    0.00151    0.00000 )
-           (    0.00000    0.00000    0.00151 )
+      S =  (    0.00151    0.00000   -0.00000 )
+           (    0.00000    0.00151    0.00000 )
+           (   -0.00000    0.00000    0.00151 )
           ===================================================
-          |S|      = 0.26084E-02
+          |S|      = 0.26075E-02
           pressure = 0.151E-02 au
                    = 0.443E+00 Mbar
                    = 0.443E+02 GPa
                    = 0.437E+06 atm
 
-
+ 
        dE/da     =     0.00151
        dE/db     =     0.00151
        dE/dc     =     0.00151
        dE/dalpha =    -0.00000
-       dE/dbeta  =    -0.00000
-       dE/dgamma =     0.00000
-
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+       dE/dbeta  =     0.00000
+       dE/dgamma =    -0.00000
+ 
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si            2.164551      2.164544      2.164544
-Si            0.000003      0.000054     -2.164546
-Si           -0.000003     -2.164541     -0.000000
-Si           -2.164551     -0.000052     -0.000001
-C            -1.082241     -1.082271     -1.082330
-C             1.082317      1.082280     -1.082214
-C             1.082231     -1.082261      1.082320
-C            -1.082305      1.082262      1.082218
+ 
+                        8
+ 
+Si            2.164550      2.164552      2.164538
+Si            0.000002      0.000005     -2.164536
+Si           -0.000000      2.164551      0.000005
+Si           -2.164549     -0.000007     -0.000002
+C            -1.082279     -1.082293     -1.082281
+C             1.082291      1.082289     -1.082266
+C             1.082262     -1.082260      1.082280
+C            -1.082271      1.082260      1.082276
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -12037,37 +12121,37 @@ C            -1.082305      1.082262      1.082218
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01321    0.08329    0.06948   -0.03796
+ 1   Si     1    0.01321    0.08403   -0.01496    0.07696
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01321    0.08332    0.06951   -0.03795
+ 2   Si     1    0.01321    0.08403   -0.01496    0.07696
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01321    0.08331    0.06949   -0.03795
+ 3   Si     1    0.01321    0.08402   -0.01495    0.07697
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01320    0.08326    0.06945   -0.03795
+ 4   Si     1    0.01321    0.08404   -0.01496    0.07695
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23680   -0.35271   -0.29422    0.16071
+ 5   C      1    0.23679   -0.35580    0.06333   -0.32586
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23678   -0.35270   -0.29421    0.16070
+ 6   C      1    0.23679   -0.35581    0.06333   -0.32586
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23680   -0.35270   -0.29423    0.16071
+ 7   C      1    0.23679   -0.35581    0.06333   -0.32586
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23680   -0.35271   -0.29422    0.16072
+ 8   C      1    0.23679   -0.35581    0.06333   -0.32586
 
 
 === DISTRIBUTION ===
@@ -12091,35 +12175,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01321   -0.00692    0.06126    0.09698
+ 1   Si     1    0.01321   -0.02273    0.10331    0.04491
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01321   -0.00688    0.06125    0.09699
+ 2   Si     1    0.01321   -0.02274    0.10331    0.04491
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01320   -0.00690    0.06126    0.09697
+ 3   Si     1    0.01321   -0.02275    0.10331    0.04491
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01321   -0.00694    0.06126    0.09699
+ 4   Si     1    0.01321   -0.02273    0.10331    0.04491
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23680    0.02928   -0.25941   -0.41067
+ 5   C      1    0.23679    0.09630   -0.43745   -0.19015
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23680    0.02924   -0.25941   -0.41067
+ 6   C      1    0.23679    0.09628   -0.43745   -0.19016
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23678    0.02925   -0.25939   -0.41066
+ 7   C      1    0.23679    0.09628   -0.43745   -0.19015
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23679    0.02929   -0.25939   -0.41067
+ 8   C      1    0.23679    0.09630   -0.43745   -0.19016
 
 
 === DISTRIBUTION ===
@@ -12143,35 +12227,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01321    0.07888   -0.06801    0.04858
+ 1   Si     1    0.01321    0.07503    0.04806   -0.07258
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01320    0.07885   -0.06798    0.04859
+ 2   Si     1    0.01321    0.07503    0.04806   -0.07258
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01321    0.07886   -0.06802    0.04858
+ 3   Si     1    0.01321    0.07504    0.04807   -0.07257
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01321    0.07889   -0.06804    0.04858
+ 4   Si     1    0.01321    0.07502    0.04807   -0.07259
                             s
- 5   C      0    0.00000    0.00002
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23678   -0.33396    0.28799   -0.20570
+ 5   C      1    0.23679   -0.31768   -0.20352    0.30733
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23680   -0.33398    0.28799   -0.20571
+ 6   C      1    0.23679   -0.31769   -0.20352    0.30732
                             s
- 7   C      0    0.00000   -0.00003
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23680   -0.33397    0.28800   -0.20572
+ 7   C      1    0.23680   -0.31769   -0.20352    0.30733
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23679   -0.33396    0.28800   -0.20571
+ 8   C      1    0.23679   -0.31768   -0.20352    0.30732
 
 
 === DISTRIBUTION ===
@@ -12195,41 +12279,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.11264    0.18365   -0.27860   -0.03600
+ 1   Si     1    0.11470   -0.22944   -0.10073    0.22784
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.14018    0.24884    0.27860    0.02538
+ 2   Si     1    0.08924    0.20370    0.10073    0.19391
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.09033   -0.24884   -0.16466    0.03599
+ 3   Si     1    0.10193   -0.20369    0.09232   -0.22785
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.06149   -0.18366    0.16466   -0.02537
+ 4   Si     1    0.09877    0.22944   -0.09232   -0.19391
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.11900    0.27528    0.07676   -0.19320
+ 5   C      1    0.13907   -0.25069    0.24211    0.13270
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18457   -0.26239   -0.07676   -0.33141
+ 6   C      1    0.13698   -0.26090   -0.24211   -0.10147
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.10618    0.26239    0.00232    0.19320
+ 7   C      1    0.16592    0.26090    0.28328   -0.13270
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18561   -0.27527   -0.00231    0.33141
+ 8   C      1    0.15339    0.25069   -0.28328    0.10147
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1126     2(Si  )   0.1402     3(Si  )   0.0903     4(Si  )   0.0615
-     5(C   )   0.1190     6(C   )   0.1846     7(C   )   0.1062     8(C   )   0.1856
+     1(Si  )   0.1147     2(Si  )   0.0892     3(Si  )   0.1019     4(Si  )   0.0988
+     5(C   )   0.1391     6(C   )   0.1370     7(C   )   0.1659     8(C   )   0.1534
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12247,41 +12331,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.12160    0.27737    0.18747   -0.09756
+ 1   Si     1    0.08795   -0.21274    0.09141    0.18529
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.06186   -0.15874   -0.18749   -0.03882
+ 2   Si     1    0.11313   -0.24748   -0.09141   -0.20863
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.08873    0.15875   -0.23241    0.09756
+ 3   Si     1    0.10518    0.24748    0.09797   -0.18529
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.13245   -0.27736    0.23241    0.03883
+ 4   Si     1    0.09838    0.21274   -0.09797    0.20862
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.17115    0.10996   -0.22887   -0.32661
+ 5   C      1    0.15788   -0.10071   -0.25998    0.28310
                             s
  6   C      0    0.00000   -0.00001
                             px         pz         py
- 6   C      1    0.08885    0.05546    0.22888    0.18272
+ 6   C      1    0.15994    0.12901    0.25998    0.27515
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.19982   -0.05547   -0.30012    0.32660
+ 7   C      1    0.14425   -0.12902    0.21783   -0.28311
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.13555   -0.10997    0.30012   -0.18272
+ 8   C      1    0.13330    0.10071   -0.21784   -0.27515
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1216     2(Si  )   0.0619     3(Si  )   0.0887     4(Si  )   0.1325
-     5(C   )   0.1711     6(C   )   0.0888     7(C   )   0.1998     8(C   )   0.1356
+     1(Si  )   0.0879     2(Si  )   0.1131     3(Si  )   0.1052     4(Si  )   0.0984
+     5(C   )   0.1579     6(C   )   0.1599     7(C   )   0.1442     8(C   )   0.1333
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12299,41 +12383,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.19534    0.06302    0.01790    0.43709
+ 1   Si     1    0.11392   -0.02786    0.31019   -0.13013
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00073   -0.01556   -0.01790   -0.01288
+ 2   Si     1    0.12452   -0.00365   -0.31018    0.16820
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.19786    0.01557   -0.08105   -0.43709
+ 3   Si     1    0.07704    0.00365    0.24513    0.13013
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01071   -0.06302    0.08105    0.01287
+ 4   Si     1    0.08916    0.02786   -0.24513   -0.16820
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.15860   -0.21899   -0.32056   -0.08879
+ 5   C      1    0.16820   -0.35989    0.19563   -0.02034
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.19111   -0.29559    0.32056    0.03123
+ 6   C      1    0.14011    0.31371   -0.19562    0.05857
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.14599    0.29559    0.22524    0.08880
+ 7   C      1    0.12646   -0.31371   -0.16625    0.02034
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.09966    0.21898   -0.22524   -0.03123
+ 8   C      1    0.16059    0.35989    0.16625   -0.05857
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1953     2(Si  )   0.0007     3(Si  )   0.1979     4(Si  )   0.0107
-     5(C   )   0.1586     6(C   )   0.1911     7(C   )   0.1460     8(C   )   0.0997
+     1(Si  )   0.1139     2(Si  )   0.1245     3(Si  )   0.0770     4(Si  )   0.0892
+     5(C   )   0.1682     6(C   )   0.1401     7(C   )   0.1265     8(C   )   0.1606
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12351,41 +12435,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.00315    0.00897    0.05513    0.00579
+ 1   Si     1    0.08045   -0.05836    0.25753    0.10355
                             s
- 2   Si     0    0.00000   -0.00002
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.20181   -0.00269   -0.05513    0.44583
+ 2   Si     1    0.07426    0.01520   -0.25753    0.08778
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.00044    0.00269   -0.01990   -0.00580
+ 3   Si     1    0.12489   -0.01520   -0.33754   -0.10356
                             s
- 4   Si     0    0.00000   -0.00002
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.19924   -0.00897    0.01989   -0.44583
+ 4   Si     1    0.12504    0.05836    0.33754   -0.08778
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15712   -0.29528    0.25981   -0.04930
+ 5   C      1    0.11783   -0.06752    0.03505   -0.33473
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.13301   -0.25254   -0.25981    0.04168
+ 6   C      1    0.17814   -0.16457   -0.03504    0.38708
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.14126    0.25254   -0.27395    0.04933
+ 7   C      1    0.14206    0.16457    0.05418    0.33473
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.16398    0.29528    0.27395   -0.04170
+ 8   C      1    0.15733    0.06751   -0.05419   -0.38708
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0032     2(Si  )   0.2018     3(Si  )   0.0004     4(Si  )   0.1992
-     5(C   )   0.1571     6(C   )   0.1330     7(C   )   0.1413     8(C   )   0.1640
+     1(Si  )   0.0805     2(Si  )   0.0743     3(Si  )   0.1249     4(Si  )   0.1250
+     5(C   )   0.1178     6(C   )   0.1781     7(C   )   0.1421     8(C   )   0.1573
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12403,41 +12487,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.08939   -0.19641    0.22506   -0.01288
+ 1   Si     1    0.11470    0.22303    0.13783    0.21439
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.11675    0.25513   -0.22504   -0.03183
+ 2   Si     1    0.09776    0.21199   -0.13783   -0.18390
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.11208   -0.25511   -0.21641    0.01287
+ 3   Si     1    0.09976   -0.21199    0.09410   -0.21440
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.08642    0.19642    0.21638    0.03183
+ 4   Si     1    0.09242   -0.22302   -0.09410    0.18391
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00001
                             px         pz         py
- 5   C      1    0.16133    0.02186    0.26236   -0.30334
+ 5   C      1    0.17127   -0.15916   -0.24826   -0.29036
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.12376    0.03236   -0.26236    0.23213
+ 6   C      1    0.13288    0.12217    0.24826   -0.23731
                             s
  7   C      0    0.00000   -0.00001
                             px         pz         py
- 7   C      1    0.17449   -0.03237    0.28535    0.30334
+ 7   C      1    0.15440   -0.12218    0.23487    0.29036
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.13579   -0.02187   -0.28535   -0.23213
+ 8   C      1    0.13681    0.15916   -0.23488    0.23731
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0894     2(Si  )   0.1167     3(Si  )   0.1121     4(Si  )   0.0864
-     5(C   )   0.1613     6(C   )   0.1238     7(C   )   0.1745     8(C   )   0.1358
+     1(Si  )   0.1147     2(Si  )   0.0978     3(Si  )   0.0998     4(Si  )   0.0924
+     5(C   )   0.1713     6(C   )   0.1329     7(C   )   0.1544     8(C   )   0.1368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12455,41 +12539,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.08483    0.22143    0.18853    0.01600
+ 1   Si     1    0.09523   -0.22470    0.04776   -0.20604
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.08563    0.22329   -0.18854   -0.01505
+ 2   Si     1    0.10805    0.23323   -0.04776   -0.22666
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.11752   -0.22331    0.25961   -0.01600
+ 3   Si     1    0.09817   -0.23323   -0.03636    0.20604
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.11666   -0.22142   -0.25962    0.01505
+ 4   Si     1    0.10319    0.22471    0.03636    0.22666
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.12586   -0.27238   -0.01769   -0.22661
+ 5   C      1    0.13879    0.25551    0.26523   -0.05619
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.17174    0.27122    0.01770   -0.31284
+ 6   C      1    0.14500    0.26935   -0.26523    0.04585
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.12531   -0.27122    0.01997    0.22661
+ 7   C      1    0.15995   -0.26935    0.29024    0.05619
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.17246    0.27238   -0.01996    0.31284
+ 8   C      1    0.15163   -0.25551   -0.29024   -0.04585
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0848     2(Si  )   0.0856     3(Si  )   0.1175     4(Si  )   0.1167
-     5(C   )   0.1259     6(C   )   0.1717     7(C   )   0.1253     8(C   )   0.1725
+     1(Si  )   0.0952     2(Si  )   0.1081     3(Si  )   0.0982     4(Si  )   0.1032
+     5(C   )   0.1388     6(C   )   0.1450     7(C   )   0.1599     8(C   )   0.1516
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12505,94 +12589,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19040   -0.43635
+ 1   Si     0    0.12795    0.35770
                             px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00000
+ 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.01978    0.14065
+ 2   Si     0    0.01592   -0.12617
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00001    0.00003
+ 2   Si     1    0.00000   -0.00000    0.00001    0.00000
                             s
- 3   Si     0    0.03876    0.19687
+ 3   Si     0    0.10600   -0.32557
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000   -0.00001   -0.00000
                             s
- 4   Si     0    0.00976    0.09881
+ 4   Si     0    0.00885    0.09405
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000   -0.00002
-                            s
- 5   C      0    0.00000   -0.00000
-                            px         pz         py
- 5   C      1    0.18533   -0.28569   -0.25026   -0.20268
-                            s
- 6   C      0    0.00000   -0.00000
-                            px         pz         py
- 6   C      1    0.18532    0.28568   -0.25027    0.20268
-                            s
- 7   C      0    0.00000   -0.00000
-                            px         pz         py
- 7   C      1    0.18532    0.28568    0.25026   -0.20268
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.18532   -0.28567    0.25026    0.20268
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1904     2(Si  )   0.0198     3(Si  )   0.0388     4(Si  )   0.0098
-     5(C   )   0.1853     6(C   )   0.1853     7(C   )   0.1853     8(C   )   0.1853
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2587    0.7413    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18399E+01 E= 0.67877E-01 (   1.847eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00183   -0.04277
-                            px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00002
-                            s
- 2   Si     0    0.10918    0.33042
-                            px         pz         py
- 2   Si     1    0.00000   -0.00000    0.00000    0.00003
-                            s
- 3   Si     0    0.14018   -0.37440
-                            px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
-                            s
- 4   Si     0    0.00753    0.08675
-                            px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00005
+ 4   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18533    0.03722    0.24346   -0.35308
+ 5   C      1    0.18533    0.38234    0.19596    0.02719
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18532   -0.03723    0.24345    0.35308
+ 6   C      1    0.18532   -0.38234    0.19596   -0.02719
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18533   -0.03722   -0.24346   -0.35308
+ 7   C      1    0.18532   -0.38234   -0.19595    0.02719
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18532    0.03723   -0.24345    0.35308
+ 8   C      1    0.18532    0.38234   -0.19595   -0.02719
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.1092     3(Si  )   0.1402     4(Si  )   0.0075
+     1(Si  )   0.1279     2(Si  )   0.0159     3(Si  )   0.1060     4(Si  )   0.0088
      5(C   )   0.1853     6(C   )   0.1853     7(C   )   0.1853     8(C   )   0.1853
 
 
@@ -12605,46 +12637,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18399E+01 E= 0.67876E-01 (   1.847eV)
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18399E+01 E= 0.67878E-01 (   1.847eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00180   -0.04246
+ 1   Si     0    0.06293    0.25085
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00002
+ 1   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
- 2   Si     0    0.06507   -0.25509
+ 2   Si     0    0.02720   -0.16494
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000    0.00003
+ 2   Si     1    0.00000   -0.00000    0.00001   -0.00001
                             s
- 3   Si     0    0.01510   -0.12286
+ 3   Si     0    0.05962    0.24417
                             px         pz         py
- 3   Si     1    0.00000    0.00000    0.00000   -0.00003
+ 3   Si     1    0.00000   -0.00000   -0.00001    0.00000
                             s
- 4   Si     0    0.17674    0.42041
+ 4   Si     0    0.10896   -0.33009
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000    0.00000   -0.00001    0.00000
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18532    0.31988   -0.25183   -0.13991
+ 5   C      1    0.18532   -0.06706    0.07272    0.41897
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18533   -0.31988   -0.25184    0.13993
+ 6   C      1    0.18532    0.06706    0.07272   -0.41897
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18532   -0.31988    0.25183   -0.13991
+ 7   C      1    0.18532    0.06706   -0.07272    0.41897
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18533    0.31989    0.25184    0.13993
+ 8   C      1    0.18532   -0.06706   -0.07272   -0.41897
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.0651     3(Si  )   0.0151     4(Si  )   0.1767
+     1(Si  )   0.0629     2(Si  )   0.0272     3(Si  )   0.0596     4(Si  )   0.1090
      5(C   )   0.1853     6(C   )   0.1853     7(C   )   0.1853     8(C   )   0.1853
 
 
@@ -12657,47 +12689,99 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25554E+01 E=-0.13684E-01 (  -0.372eV)
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18399E+01 E= 0.67878E-01 (   1.847eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00316    0.05619
+                            px         pz         py
+ 1   Si     1    0.00000    0.00000   -0.00002    0.00000
+                            s
+ 2   Si     0    0.15091    0.38847
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000    0.00001   -0.00000
+                            s
+ 3   Si     0    0.02841   -0.16857
+                            px         pz         py
+ 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 4   Si     0    0.07623   -0.27609
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000    0.00001   -0.00000
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.18532   -0.18612    0.37635   -0.09511
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18532    0.18612    0.37635    0.09511
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.18533    0.18612   -0.37635   -0.09511
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18533   -0.18612   -0.37635    0.09511
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0032     2(Si  )   0.1509     3(Si  )   0.0284     4(Si  )   0.0762
+     5(C   )   0.1853     6(C   )   0.1853     7(C   )   0.1853     8(C   )   0.1853
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2587    0.7413    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25554E+01 E=-0.13683E-01 (  -0.372eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17313    0.33816   -0.24052   -0.03049
+ 1   Si     1    0.17313    0.27726   -0.26125    0.16737
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17314   -0.33817   -0.24052    0.03049
+ 2   Si     1    0.17313   -0.27726   -0.26125   -0.16737
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17313   -0.33817    0.24051   -0.03049
+ 3   Si     1    0.17313   -0.27726    0.26124    0.16737
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17313    0.33817    0.24051    0.03049
+ 4   Si     1    0.17313    0.27726    0.26124   -0.16737
                             s
- 5   C      0    0.00200   -0.04475
+ 5   C      0    0.01493   -0.12219
                             px         pz         py
- 5   C      1    0.00000   -0.00001   -0.00001    0.00000
+ 5   C      1    0.00000    0.00000   -0.00000    0.00001
                             s
- 6   C      0    0.13342    0.36527
+ 6   C      0    0.22121    0.47033
                             px         pz         py
- 6   C      1    0.00000    0.00002    0.00002    0.00000
+ 6   C      1    0.00000    0.00000    0.00000    0.00000
                             s
- 7   C      0    0.00729    0.08538
+ 7   C      0    0.01017   -0.10085
                             px         pz         py
- 7   C      1    0.00000   -0.00001   -0.00001    0.00000
+ 7   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 8   C      0    0.16475   -0.40590
+ 8   C      0    0.06115   -0.24729
                             px         pz         py
- 8   C      1    0.00000    0.00001    0.00002   -0.00000
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1731     2(Si  )   0.1731     3(Si  )   0.1731     4(Si  )   0.1731
-     5(C   )   0.0020     6(C   )   0.1334     7(C   )   0.0073     8(C   )   0.1648
+     5(C   )   0.0149     6(C   )   0.2212     7(C   )   0.0102     8(C   )   0.0612
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12709,47 +12793,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25554E+01 E=-0.13684E-01 (  -0.372eV)
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25554E+01 E=-0.13683E-01 (  -0.372eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17313   -0.22241   -0.32859    0.12528
+ 1   Si     1    0.17313    0.25220    0.05904   -0.32564
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17313    0.22241   -0.32859   -0.12528
+ 2   Si     1    0.17313   -0.25220    0.05904    0.32564
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17313    0.22241    0.32859    0.12528
+ 3   Si     1    0.17313   -0.25220   -0.05904   -0.32564
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17314   -0.22242    0.32860   -0.12528
+ 4   Si     1    0.17313    0.25220   -0.05904    0.32564
                             s
- 5   C      0    0.08047    0.28367
+ 5   C      0    0.00009    0.00960
                             px         pz         py
- 5   C      1    0.00000    0.00001   -0.00002   -0.00000
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 6   C      0    0.02378    0.15422
+ 6   C      0    0.00779   -0.08827
                             px         pz         py
- 6   C      1    0.00000   -0.00001    0.00002   -0.00000
+ 6   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.20305   -0.45061
+ 7   C      0    0.18008    0.42436
                             px         pz         py
- 7   C      1    0.00000    0.00001   -0.00002    0.00000
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00001
                             s
- 8   C      0    0.00016    0.01272
+ 8   C      0    0.11950   -0.34569
                             px         pz         py
- 8   C      1    0.00000   -0.00000    0.00002   -0.00000
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00001
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1731     2(Si  )   0.1731     3(Si  )   0.1731     4(Si  )   0.1731
-     5(C   )   0.0805     6(C   )   0.0238     7(C   )   0.2031     8(C   )   0.0002
+     5(C   )   0.0001     6(C   )   0.0078     7(C   )   0.1801     8(C   )   0.1195
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12767,41 +12851,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17313    0.09649    0.08552    0.39561
+ 1   Si     1    0.17313   -0.18071   -0.31843   -0.19768
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17313   -0.09649    0.08552   -0.39561
+ 2   Si     1    0.17313    0.18071   -0.31843    0.19769
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17314   -0.09649   -0.08552    0.39562
+ 3   Si     1    0.17313    0.18071    0.31843   -0.19768
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17314    0.09649   -0.08552   -0.39561
+ 4   Si     1    0.17313   -0.18071    0.31843    0.19769
                             s
- 5   C      0    0.14813   -0.38488
+ 5   C      0    0.21558    0.46430
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000    0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 6   C      0    0.07339    0.27091
+ 6   C      0    0.00160   -0.03995
                             px         pz         py
- 6   C      1    0.00000    0.00000   -0.00001    0.00000
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00001
                             s
- 7   C      0    0.02026   -0.14233
+ 7   C      0    0.04035   -0.20086
                             px         pz         py
- 7   C      1    0.00000   -0.00001    0.00001   -0.00000
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.06569    0.25629
+ 8   C      0    0.04995   -0.22349
                             px         pz         py
- 8   C      1    0.00000    0.00001    0.00000   -0.00001
+ 8   C      1    0.00000    0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1731     2(Si  )   0.1731     3(Si  )   0.1731     4(Si  )   0.1731
-     5(C   )   0.1481     6(C   )   0.0734     7(C   )   0.0203     8(C   )   0.0657
+     5(C   )   0.2156     6(C   )   0.0016     7(C   )   0.0403     8(C   )   0.0499
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -12827,15 +12911,15 @@ NO  ATOM  L  POPULATION
                             s
  3   Si     0    0.15187   -0.38971
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.15188   -0.38971
+ 4   Si     0    0.15187   -0.38971
                             px         pz         py
  4   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
  5   C      0    0.09813   -0.31325
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000    0.00000
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
                             s
  6   C      0    0.09813   -0.31325
                             px         pz         py
@@ -12843,11 +12927,11 @@ NO  ATOM  L  POPULATION
                             s
  7   C      0    0.09813   -0.31325
                             px         pz         py
- 7   C      1    0.00000    0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
  8   C      0    0.09813   -0.31325
                             px         pz         py
- 8   C      1    0.00000    0.00000    0.00000   -0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -12860,22 +12944,22 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51188    0.34591    1.16597
- 1   Si     DOWN    1.51188    0.34591    1.16597
+ 1   Si     UP      1.51188    0.34591    1.16598
+ 1   Si     DOWN    1.51188    0.34591    1.16598
  2   Si     UP      1.51188    0.34591    1.16598
  2   Si     DOWN    1.51188    0.34591    1.16598
- 3   Si     UP      1.51188    0.34591    1.16597
- 3   Si     DOWN    1.51188    0.34591    1.16597
- 4   Si     UP      1.51188    0.34590    1.16598
- 4   Si     DOWN    1.51188    0.34590    1.16598
+ 3   Si     UP      1.51188    0.34591    1.16598
+ 3   Si     DOWN    1.51188    0.34591    1.16598
+ 4   Si     UP      1.51188    0.34591    1.16598
+ 4   Si     DOWN    1.51188    0.34591    1.16598
  5   C      UP      2.48812    0.32873    2.15939
  5   C      DOWN    2.48812    0.32873    2.15939
  6   C      UP      2.48812    0.32873    2.15939
@@ -12893,7 +12977,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.87%      83.13%       0.00%       0.00% 
   UP       16.87%      83.13%       0.00%       0.00% 
  TOTAL     16.87%      83.13%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -12902,72 +12986,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.773       4.000       1.227
-     2  Si        -2.773       4.000       1.227
-     3  Si        -2.774       4.000       1.226
-     4  Si        -2.771       4.000       1.229
-     5  C         -5.226       4.000      -1.226
-     6  C         -5.228       4.000      -1.228
-     7  C         -5.228       4.000      -1.228
-     8  C         -5.228       4.000      -1.228
-     Total Q     -32.000      32.000      -0.000
-
-
+     1  Si        -2.588       4.000       1.412
+     2  Si        -2.588       4.000       1.412
+     3  Si        -2.588       4.000       1.412
+     4  Si        -2.588       4.000       1.412
+     5  C         -5.412       4.000      -1.412
+     6  C         -5.412       4.000      -1.412
+     7  C         -5.412       4.000      -1.412
+     8  C         -5.412       4.000      -1.412
+     Total Q     -32.000      32.000       0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -2.606       6.817      -6.984
-     2  Si         4.000      -2.607       6.819      -6.984
-     3  Si         4.000      -2.618       6.838      -6.993
-     4  Si         4.000      -2.584       6.776      -6.964
-     5  C          4.000       0.332       0.190      -5.748
-     6  C          4.000       0.301       0.246      -5.776
-     7  C          4.000       0.312       0.228      -5.767
-     8  C          4.000       0.310       0.231      -5.768
+     1  Si         4.000       2.150      -1.370      -3.368
+     2  Si         4.000       2.150      -1.370      -3.368
+     3  Si         4.000       2.150      -1.370      -3.368
+     4  Si         4.000       2.150      -1.370      -3.368
+     5  C          4.000       1.983      -2.337      -5.059
+     6  C          4.000       1.983      -2.337      -5.059
+     7  C          4.000       1.983      -2.337      -5.059
+     8  C          4.000       1.983      -2.337      -5.059
 
 
 === Electric Field at Atoms ===
 
       1 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00001 )
-                    (electronic)   =(    0.00000    0.00001    0.00001 )
-      2 Si   Atomic Electric Field =(   -0.00000   -0.00001   -0.00000 )
-                    (ion)          =(    0.00000    0.00004    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00005   -0.00001 )
-      3 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
-                    (ion)          =(   -0.00000    0.00001    0.00000 )
-                    (electronic)   =(    0.00000   -0.00001   -0.00000 )
-      4 Si   Atomic Electric Field =(   -0.00000    0.00001    0.00000 )
-                    (ion)          =(    0.00000   -0.00004   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00005    0.00000 )
-      5 C    Atomic Electric Field =(    0.00002   -0.00000   -0.00004 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00000 )
-                    (electronic)   =(    0.00003    0.00000   -0.00004 )
-      6 C    Atomic Electric Field =(    0.00003    0.00001    0.00004 )
-                    (ion)          =(    0.00000    0.00000   -0.00000 )
-                    (electronic)   =(    0.00003    0.00000    0.00005 )
-      7 C    Atomic Electric Field =(   -0.00003    0.00000    0.00004 )
-                    (ion)          =(    0.00000   -0.00001    0.00000 )
-                    (electronic)   =(   -0.00003    0.00001    0.00003 )
-      8 C    Atomic Electric Field =(   -0.00002   -0.00000   -0.00004 )
-                    (ion)          =(   -0.00000    0.00001    0.00000 )
-                    (electronic)   =(   -0.00002   -0.00001   -0.00004 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00001 )
+                    (electronic)   =(    0.00000    0.00000    0.00001 )
+      2 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00001 )
+                    (electronic)   =(   -0.00000   -0.00001   -0.00001 )
+      3 Si   Atomic Electric Field =(    0.00000    0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000    0.00000 )
+                    (electronic)   =(    0.00000    0.00000   -0.00000 )
+      4 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00001    0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00001   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00001   -0.00000 )
+      6 C    Atomic Electric Field =(    0.00001    0.00001    0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00001    0.00000    0.00000 )
+      7 C    Atomic Electric Field =(   -0.00001    0.00001    0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00001    0.00001    0.00000 )
+      8 C    Atomic Electric Field =(    0.00000   -0.00001   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00001    0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -12975,46 +13059,51 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.486141E+00
-  main loop   :   0.127037E+01
-  epilogue    :   0.120291E+01
-  total       :   0.295943E+01
-  cputime/step:   0.235254E-01       (      54 evalulations,      24 linesearches)
+  prologue    :   0.150625E+00
+  main loop   :   0.447531E+01
+  epilogue    :   0.158088E+00
+  total       :   0.478402E+01
+  cputime/step:   0.599104E-02       (     747 evalulations,     112 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.296045E+01  0.548232E-01       100.0 %
-  i/o time                   :   0.377875E+00  0.699769E-02        12.8 %
-  FFTs                       :   0.170536E-01  0.315807E-03         0.6 %
-  dot products               :   0.707694E-01  0.131054E-02         2.4 %
-  geodesic                   :   0.123425E+00  0.228564E-02         4.2 %
-  ffm_dgemm                  :   0.145250E-01  0.268982E-03         0.5 %
-  fmf_dgemm                  :   0.101391E+00  0.187761E-02         3.4 %
-  m_diagonalize              :   0.258586E-02  0.478864E-04         0.1 %
-  exchange correlation       :   0.420260E-01  0.778260E-03         1.4 %
-  local pseudopotentials     :   0.744820E-03  0.137930E-04         0.0 %
-  non-local pseudopotentials :   0.134790E+00  0.249611E-02         4.6 %
-  hartree potentials         :   0.158663E-02  0.293820E-04         0.1 %
-  ion-ion interaction        :   0.300156E+00  0.555845E-02        10.1 %
-  structure factors          :   0.233877E-01  0.433106E-03         0.8 %
-  phase factors              :   0.181188E-04  0.335534E-06         0.0 %
-  masking and packing        :   0.321729E-01  0.595794E-03         1.1 %
-  queue fft                  :   0.166608E+00  0.308534E-02         5.6 %
-  queue fft (serial)         :   0.113781E+00  0.210706E-02         3.8 %
-  queue fft (message passing):   0.473479E-01  0.876814E-03         1.6 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:30 2013  <<<
+  total time                 :   0.478612E+01  0.640712E-02       100.0 %
+  i/o time                   :   0.144023E+00  0.192802E-03         3.0 %
+  FFTs                       :   0.224932E+00  0.301114E-03         4.7 %
+  dot products               :   0.330605E+00  0.442577E-03         6.9 %
+  geodesic                   :   0.458851E+00  0.614258E-03         9.6 %
+  ffm_dgemm                  :   0.243871E-01  0.326467E-04         0.5 %
+  fmf_dgemm                  :   0.113551E+00  0.152009E-03         2.4 %
+  mmm_dgemm                  :   0.420585E-02  0.563032E-05         0.1 %
+  m_diagonalize              :   0.895884E-02  0.119931E-04         0.2 %
+  exchange correlation       :   0.209130E+00  0.279960E-03         4.4 %
+  local pseudopotentials     :   0.487894E-03  0.653138E-06         0.0 %
+  non-local pseudopotentials :   0.280515E+00  0.375522E-03         5.9 %
+  hartree potentials         :   0.126572E-01  0.169441E-04         0.3 %
+  ion-ion interaction        :   0.696642E-01  0.932587E-04         1.5 %
+  structure factors          :   0.400363E-01  0.535961E-04         0.8 %
+  phase factors              :   0.158260E-04  0.211861E-07         0.0 %
+  masking and packing        :   0.779049E+00  0.104290E-02        16.3 %
+  queue fft                  :   0.280801E+01  0.375904E-02        58.7 %
+  queue fft (serial)         :   0.604701E+00  0.809506E-03        12.6 %
+  queue fft (message passing):   0.217065E+01  0.290582E-02        45.4 %
+  non-local psp FFM          :   0.172160E+00  0.230469E-03         3.6 %
+  non-local psp FMF          :   0.636899E-01  0.852609E-04         1.3 %
+  non-local psp FFM A        :   0.130210E-01  0.174311E-04         0.3 %
+  non-local psp FFM B        :   0.129416E+00  0.173248E-03         2.7 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:54 2023  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4     -38.35682588 -9.1D-05  0.00151  0.00049  0.00342  0.01134     23.5
+@    4     -38.35682591 -9.1D-05  0.00151  0.00046  0.00342  0.01134     55.1
                                                                     
 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -13025,13 +13114,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:30 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:54 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -13045,18 +13136,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -13072,7 +13156,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -13080,36 +13164,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
       lattice:    a1=<   8.180   0.000  -0.000 >
-                  a2=<   0.000   8.180  -0.000 >
-                  a3=<  -0.000  -0.000   8.180 >
+                  a2=<   0.000   8.180   0.000 >
+                  a3=<  -0.000   0.000   8.180 >
       reciprocal: b1=<   0.768  -0.000   0.000 >
-                  b2=<  -0.000   0.768   0.000 >
-                  b3=<   0.000   0.000   0.768 >
+                  b2=<  -0.000   0.768  -0.000 >
+                  b3=<   0.000  -0.000   0.768 >
       lattice:    a=       8.180 b=      8.180 c=       8.180
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       547.2
 
-      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.60  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.757  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.60  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.07416300)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -13120,124 +13204,130 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:31 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:54 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835683129E+02   -0.36733E-08    0.14276E-06
-      20   -0.3835683129E+02   -0.69355E-09    0.37739E-10
+      10   -0.3835683123E+02   -0.35527E-14    0.16934E-06
+      20   -0.3835683129E+02   -0.35984E-09    0.97560E-08
+     -  10 steepest descent iterations performed
+      30   -0.3835683130E+02   -0.11845E-10    0.33676E-09
+      40   -0.3835683130E+02   -0.61267E-10    0.11587E-09
+     -  10 steepest descent iterations performed
+      50   -0.3835683130E+02   -0.17764E-14    0.48449E-10
+      60   -0.3835683130E+02   -0.24922E-10    0.15881E-09
+     -  10 steepest descent iterations performed
+      70   -0.3835683130E+02    0.00000E+00    0.34980E-11
+      80   -0.3835683130E+02   -0.23110E-11    0.23529E-10
+     -  10 steepest descent iterations performed
+      90   -0.3835683130E+02   -0.83489E-12    0.35376E-13
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:31 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:51:57 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835683129E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.5036660102E+01 (    0.31479E+00/electron)
- hartree   energy    :   0.5028466872E+01 (    0.31428E+00/electron)
- exc-corr  energy    :  -0.1231761934E+02 (   -0.76985E+00/electron)
- ion-ion   energy    :  -0.4214861401E+02 (   -0.52686E+01/ion)
+ total     energy    :  -0.3835683130E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.5036667264E+01 (    0.31479E+00/electron)
+ hartree   energy    :   0.5028466069E+01 (    0.31428E+00/electron)
+ exc-corr  energy    :  -0.1231762048E+02 (   -0.76985E+00/electron)
+ ion-ion   energy    :  -0.4214862234E+02 (   -0.52686E+01/ion)
 
- kinetic (planewave) :   0.2430132922E+02 (    0.15188E+01/electron)
- V_local (planewave) :  -0.1581553830E+02 (   -0.98847E+00/electron)
- V_nl    (planewave) :   0.2595144262E+01 (    0.16220E+00/electron)
- V_Coul  (planewave) :   0.1005693374E+02 (    0.62856E+00/electron)
- V_xc.   (planewave) :  -0.1610120883E+02 (   -0.10063E+01/electron)
- Virial Coefficient  :  -0.7927413741E+00
+ kinetic (planewave) :   0.2430133598E+02 (    0.15188E+01/electron)
+ V_local (planewave) :  -0.1581553662E+02 (   -0.98847E+00/electron)
+ V_nl    (planewave) :   0.2595146082E+01 (    0.16220E+00/electron)
+ V_Coul  (planewave) :   0.1005693214E+02 (    0.62856E+00/electron)
+ V_xc.   (planewave) :  -0.1610121032E+02 (   -0.10063E+01/electron)
+ Virial Coefficient  :  -0.7927411370E+00
 
  orbital energies:
-     0.3683197E+00 (  10.023eV)
-     0.3683197E+00 (  10.023eV)
-     0.3683196E+00 (  10.023eV)
+     0.3683200E+00 (  10.023eV)
+     0.3683200E+00 (  10.023eV)
+     0.3683200E+00 (  10.023eV)
      0.2434546E+00 (   6.625eV)
-     0.2434544E+00 (   6.625eV)
+     0.2434545E+00 (   6.625eV)
+     0.2434543E+00 (   6.625eV)
+     0.2434543E+00 (   6.625eV)
      0.2434541E+00 (   6.625eV)
-     0.2434540E+00 (   6.625eV)
-     0.2434537E+00 (   6.625eV)
-     0.2434536E+00 (   6.625eV)
-     0.6804172E-01 (   1.852eV)
-     0.6804167E-01 (   1.852eV)
-     0.6804165E-01 (   1.852eV)
-    -0.1351634E-01 (  -0.368eV)
-    -0.1351634E-01 (  -0.368eV)
-    -0.1351634E-01 (  -0.368eV)
-    -0.2109295E+00 (  -5.740eV)
+     0.2434541E+00 (   6.625eV)
+     0.6804183E-01 (   1.852eV)
+     0.6804182E-01 (   1.852eV)
+     0.6804181E-01 (   1.852eV)
+    -0.1351609E-01 (  -0.368eV)
+    -0.1351610E-01 (  -0.368eV)
+    -0.1351611E-01 (  -0.368eV)
+    -0.2109294E+00 (  -5.740eV)
 
- Total PSPW energy   :  -0.3835683129E+02
+ Total PSPW energy     :  -0.3835683130E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0000,   -0.0000 )
-spin down   (    0.0000,    0.0000,   -0.0000 )
-     total  (    0.0000,    0.0000,   -0.0000 )
-ionic       (   -1.0224,   -1.0224,    1.0224 )
-crystal     (    0.0000,    0.0000,   -0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0000,   -0.0000 ) au
-|mu| =     0.0000 au,       0.0001 Debye
+spin up     (    0.0000,   -0.0000,    0.0000 )
+spin down   (    0.0000,   -0.0000,    0.0000 )
+     total  (    0.0000,   -0.0000,    0.0000 )
+ionic       (    0.0000,   -0.0000,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (  -32.7180,  -32.7180,   32.7180 ) au
-|mu| =    56.6693 au,     144.0307 Debye
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+mu   =  (   -0.0000,   -0.0000,   -0.0000 ) au
+|mu| =     0.0000 au,       0.0001 Debye
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:51                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.164205     -2.164204      2.164205
-Si            0.000000      0.000000      2.164204
-Si            0.000000     -2.164204     -0.000000
-Si           -2.164205      0.000001     -0.000000
-C            -1.082105     -1.082103     -1.082099
-C             1.082099      1.082104     -1.082108
-C             1.082106     -1.082103      1.082099
-C            -1.082100      1.082105      1.082107
+ 
+                        8
+ 
+Si            2.164203     -2.164204      2.164200
+Si            0.000001      0.000002     -2.164200
+Si           -0.000000      2.164204      0.000002
+Si           -2.164204     -0.000002     -0.000001
+C            -1.082103     -1.082107     -1.082104
+C             1.082107      1.082106     -1.082099
+C             1.082098     -1.082097      1.082103
+C            -1.082101      1.082098      1.082102
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -13255,35 +13345,35 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01320   -0.08336   -0.06902    0.03853
+ 1   Si     1    0.01320    0.08318   -0.01694    0.07742
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01320   -0.08337   -0.06902    0.03854
+ 2   Si     1    0.01320    0.08316   -0.01694    0.07741
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01320   -0.08337   -0.06901    0.03853
+ 3   Si     1    0.01320    0.08316   -0.01694    0.07742
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01320   -0.08336   -0.06902    0.03854
+ 4   Si     1    0.01320    0.08318   -0.01694    0.07741
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23680    0.35312    0.29234   -0.16323
+ 5   C      1    0.23680   -0.35230    0.07175   -0.32793
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23680    0.35312    0.29234   -0.16323
+ 6   C      1    0.23680   -0.35230    0.07175   -0.32793
                             s
  7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23680    0.35312    0.29235   -0.16323
+ 7   C      1    0.23680   -0.35230    0.07175   -0.32793
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23680    0.35312    0.29235   -0.16323
+ 8   C      1    0.23680   -0.35230    0.07175   -0.32793
 
 
 === DISTRIBUTION ===
@@ -13305,37 +13395,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01320   -0.00594    0.06130    0.09697
+ 1   Si     1    0.01320    0.01420   -0.10722   -0.03872
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.01320   -0.00592    0.06130    0.09698
+ 2   Si     1    0.01320    0.01421   -0.10722   -0.03872
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01320   -0.00592    0.06131    0.09697
+ 3   Si     1    0.01320    0.01421   -0.10722   -0.03872
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01320   -0.00593    0.06131    0.09698
+ 4   Si     1    0.01320    0.01420   -0.10722   -0.03872
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23680    0.02512   -0.25969   -0.41077
+ 5   C      1    0.23680   -0.06017    0.45418    0.16402
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23680    0.02511   -0.25969   -0.41077
+ 6   C      1    0.23680   -0.06017    0.45418    0.16402
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23680    0.02511   -0.25968   -0.41077
+ 7   C      1    0.23680   -0.06017    0.45418    0.16402
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23680    0.02512   -0.25968   -0.41077
+ 8   C      1    0.23680   -0.06017    0.45418    0.16402
 
 
 === DISTRIBUTION ===
@@ -13357,37 +13447,37 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01320   -0.07883    0.06837   -0.04805
+ 1   Si     1    0.01320    0.07796    0.03760   -0.07553
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01320   -0.07882    0.06838   -0.04805
+ 2   Si     1    0.01320    0.07797    0.03760   -0.07553
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01320   -0.07882    0.06839   -0.04805
+ 3   Si     1    0.01320    0.07797    0.03761   -0.07552
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01320   -0.07883    0.06839   -0.04805
+ 4   Si     1    0.01320    0.07796    0.03761   -0.07554
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23680    0.33388   -0.28965    0.20353
+ 5   C      1    0.23680   -0.33025   -0.15929    0.31994
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23680    0.33389   -0.28965    0.20353
+ 6   C      1    0.23680   -0.33025   -0.15929    0.31994
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23680    0.33389   -0.28966    0.20352
+ 7   C      1    0.23680   -0.33025   -0.15930    0.31994
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.23680    0.33388   -0.28966    0.20353
+ 8   C      1    0.23680   -0.33025   -0.15929    0.31994
 
 
 === DISTRIBUTION ===
@@ -13411,41 +13501,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.09789    0.25612    0.17961    0.00572
+ 1   Si     1    0.15566   -0.27525   -0.10132    0.26387
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.06650    0.18357   -0.17961   -0.02324
+ 2   Si     1    0.05002    0.12765    0.10132    0.15316
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.10391   -0.18357    0.26491   -0.00572
+ 3   Si     1    0.09282   -0.12765    0.08306   -0.26387
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.13632   -0.25612   -0.26491    0.02324
+ 4   Si     1    0.10612    0.27525   -0.08306   -0.15316
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.11707   -0.25898   -0.06157   -0.21495
+ 5   C      1    0.13045   -0.24186    0.17722    0.20136
                             s
  6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18372    0.28024    0.06157   -0.31843
+ 6   C      1    0.10161   -0.26401   -0.17722   -0.02231
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.12544   -0.28024   -0.02644    0.21495
+ 7   C      1    0.20729    0.26401    0.31152   -0.20136
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.16917    0.25898    0.02644    0.31843
+ 8   C      1    0.15604    0.24186   -0.31152    0.02231
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0979     2(Si  )   0.0665     3(Si  )   0.1039     4(Si  )   0.1363
-     5(C   )   0.1171     6(C   )   0.1837     7(C   )   0.1254     8(C   )   0.1692
+     1(Si  )   0.1557     2(Si  )   0.0500     3(Si  )   0.0928     4(Si  )   0.1061
+     5(C   )   0.1305     6(C   )   0.1016     7(C   )   0.2073     8(C   )   0.1560
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13461,43 +13551,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.08939   -0.17230    0.24400   -0.01305
+ 1   Si     1    0.05197   -0.13865    0.11682    0.13819
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.13580    0.27339   -0.24400   -0.03900
+ 2   Si     1    0.15260   -0.30609   -0.11682   -0.21274
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.11156   -0.27339   -0.19143    0.01305
+ 3   Si     1    0.12418    0.30609    0.10673   -0.13819
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.06786    0.17230    0.19144    0.03900
+ 4   Si     1    0.07587    0.13865   -0.10673    0.21274
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.17071   -0.00031    0.25458   -0.32542
+ 5   C      1    0.17651   -0.09037   -0.31441    0.26362
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.10996    0.06346   -0.25458    0.20279
+ 6   C      1    0.20765    0.18081    0.31441    0.27587
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.19176   -0.06345    0.28607    0.32542
+ 7   C      1    0.11457   -0.18081    0.11129   -0.26362
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.12296    0.00031   -0.28607   -0.20279
+ 8   C      1    0.09665    0.09037   -0.11129   -0.27587
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0894     2(Si  )   0.1358     3(Si  )   0.1116     4(Si  )   0.0679
-     5(C   )   0.1707     6(C   )   0.1100     7(C   )   0.1918     8(C   )   0.1230
+     1(Si  )   0.0520     2(Si  )   0.1526     3(Si  )   0.1242     4(Si  )   0.0759
+     5(C   )   0.1765     6(C   )   0.2076     7(C   )   0.1146     8(C   )   0.0967
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13513,43 +13603,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.00562    0.00390    0.07408    0.01097
+ 1   Si     1    0.13467    0.05134   -0.35323    0.08521
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.20206   -0.00715   -0.07408    0.44331
+ 2   Si     1    0.18105    0.00803    0.35323   -0.23710
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.00028    0.00715   -0.01038   -0.01097
+ 3   Si     1    0.01868   -0.00803   -0.10658   -0.08521
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.19665   -0.00390    0.01038   -0.44331
+ 4   Si     1    0.07021   -0.05134    0.10658    0.23710
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.16642   -0.31417    0.25553   -0.04925
+ 5   C      1    0.19973    0.37101   -0.22176    0.11359
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.12424   -0.23689   -0.25553    0.05320
+ 6   C      1    0.11851   -0.18676    0.22176   -0.18561
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.13087    0.23689   -0.26893    0.04925
+ 7   C      1    0.07642    0.18676    0.16922   -0.11359
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.17386    0.31417    0.26893   -0.05320
+ 8   C      1    0.20073   -0.37101   -0.16922    0.18561
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0056     2(Si  )   0.2021     3(Si  )   0.0003     4(Si  )   0.1966
-     5(C   )   0.1664     6(C   )   0.1242     7(C   )   0.1309     8(C   )   0.1739
+     1(Si  )   0.1347     2(Si  )   0.1810     3(Si  )   0.0187     4(Si  )   0.0702
+     5(C   )   0.1997     6(C   )   0.1185     7(C   )   0.0764     8(C   )   0.2007
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13567,41 +13657,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.19878   -0.03954   -0.02443   -0.44342
+ 1   Si     1    0.02723   -0.07813    0.11075    0.09414
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00115    0.01633    0.02443    0.01694
+ 2   Si     1    0.01602   -0.04940   -0.11075    0.03631
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.19986   -0.01632    0.05454    0.44342
+ 3   Si     1    0.18262    0.04940   -0.41390   -0.09414
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.00482    0.03954   -0.05454   -0.01694
+ 4   Si     1    0.17874    0.07813    0.41390   -0.03631
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15967    0.24041    0.31310    0.06198
+ 5   C      1    0.06930    0.10475   -0.01765   -0.24086
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.17587    0.27693   -0.31310   -0.03382
+ 6   C      1    0.22595   -0.26299    0.01765    0.39557
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.14072   -0.27693   -0.24533   -0.06198
+ 7   C      1    0.12994    0.26299    0.05250    0.24086
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.11913   -0.24041    0.24533    0.03382
+ 8   C      1    0.17020   -0.10476   -0.05250   -0.39557
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1988     2(Si  )   0.0012     3(Si  )   0.1999     4(Si  )   0.0048
-     5(C   )   0.1597     6(C   )   0.1759     7(C   )   0.1407     8(C   )   0.1191
+     1(Si  )   0.0272     2(Si  )   0.0160     3(Si  )   0.1826     4(Si  )   0.1787
+     5(C   )   0.0693     6(C   )   0.2259     7(C   )   0.1299     8(C   )   0.1702
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13619,41 +13709,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.10437    0.21858    0.22787   -0.06828
+ 1   Si     1    0.09396   -0.12652   -0.20022   -0.19459
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.10457   -0.22460   -0.22787   -0.04692
+ 2   Si     1    0.14779   -0.25735    0.20022    0.20365
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.10040    0.22460   -0.21283    0.06828
+ 3   Si     1    0.10474    0.25734   -0.02537    0.19459
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.09527   -0.21858    0.21283    0.04692
+ 4   Si     1    0.05812    0.12652    0.02537   -0.20365
                             s
- 5   C      0    0.00000   -0.00000
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.13865    0.06075   -0.25584   -0.26364
+ 5   C      1    0.15840    0.13133    0.16220    0.33888
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.14511    0.07900    0.25584    0.27095
+ 6   C      1    0.06263   -0.14232   -0.16220    0.12677
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.15514   -0.07900   -0.28176    0.26364
+ 7   C      1    0.23807    0.14232   -0.32089   -0.33888
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.15649   -0.06075    0.28176   -0.27095
+ 8   C      1    0.13629   -0.13133    0.32089   -0.12677
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1044     2(Si  )   0.1046     3(Si  )   0.1004     4(Si  )   0.0953
-     5(C   )   0.1387     6(C   )   0.1451     7(C   )   0.1551     8(C   )   0.1565
+     1(Si  )   0.0940     2(Si  )   0.1478     3(Si  )   0.1047     4(Si  )   0.0581
+     5(C   )   0.1584     6(C   )   0.0626     7(C   )   0.2381     8(C   )   0.1363
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13669,43 +13759,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.11087   -0.24014    0.22913    0.02650
+ 1   Si     1    0.14344    0.28735   -0.03562    0.24412
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.09683   -0.20761   -0.22913   -0.03510
+ 2   Si     1    0.05944   -0.15359    0.03562    0.18596
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.09091    0.20761    0.21703   -0.02650
+ 3   Si     1    0.08388    0.15359    0.02639   -0.24412
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.10600    0.24013   -0.21703    0.03510
+ 4   Si     1    0.11785   -0.28735   -0.02639   -0.18596
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.14056   -0.26539   -0.01764    0.26423
+ 5   C      1    0.15869   -0.25526   -0.30272   -0.04351
                             s
- 6   C      0    0.00000   -0.00000
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.15418    0.27583    0.01764    0.27891
+ 6   C      1    0.17674   -0.26646    0.30272   -0.11875
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.14916   -0.27583    0.05709   -0.26423
+ 7   C      1    0.12680    0.26646   -0.23217    0.04351
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.15148    0.26539   -0.05709   -0.27891
+ 8   C      1    0.13316    0.25526    0.23217    0.11875
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1109     2(Si  )   0.0968     3(Si  )   0.0909     4(Si  )   0.1060
-     5(C   )   0.1406     6(C   )   0.1542     7(C   )   0.1492     8(C   )   0.1515
+     1(Si  )   0.1434     2(Si  )   0.0594     3(Si  )   0.0839     4(Si  )   0.1179
+     5(C   )   0.1587     6(C   )   0.1767     7(C   )   0.1268     8(C   )   0.1332
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13721,42 +13811,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.18979   -0.43565
+ 1   Si     0    0.05147   -0.22687
                             px         pz         py
  1   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
- 2   Si     0    0.01950    0.13964
+ 2   Si     0    0.02615    0.16172
                             px         pz         py
- 2   Si     1    0.00000   -0.00000    0.00000   -0.00000
+ 2   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 3   Si     0    0.04009    0.20023
+ 3   Si     0    0.10995    0.33158
                             px         pz         py
- 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
- 4   Si     0    0.00917    0.09577
+ 4   Si     0    0.07099   -0.26644
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
  5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18536   -0.28777   -0.25063   -0.19933
+ 5   C      1    0.18536   -0.41768   -0.05516    0.08866
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18536    0.28777   -0.25063    0.19933
+ 6   C      1    0.18536    0.41768   -0.05515   -0.08866
                             s
- 7   C      0    0.00000   -0.00000
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18536    0.28777    0.25063   -0.19933
+ 7   C      1    0.18536    0.41768    0.05515    0.08866
                             s
  8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18536   -0.28777    0.25063    0.19933
+ 8   C      1    0.18536   -0.41768    0.05515   -0.08866
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1898     2(Si  )   0.0195     3(Si  )   0.0401     4(Si  )   0.0092
+     1(Si  )   0.0515     2(Si  )   0.0262     3(Si  )   0.1099     4(Si  )   0.0710
      5(C   )   0.1854     6(C   )   0.1854     7(C   )   0.1854     8(C   )   0.1854
 
 
@@ -13773,42 +13863,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00207   -0.04544
+ 1   Si     0    0.09769   -0.31255
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00000   -0.00001
+ 1   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.11162    0.33410
+ 2   Si     0    0.08245    0.28715
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00000
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 3   Si     0    0.13801   -0.37150
+ 3   Si     0    0.03419   -0.18490
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.00686    0.08284
+ 4   Si     0    0.04423    0.21031
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00001
+ 4   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18536    0.03166    0.24440   -0.35302
+ 5   C      1    0.18536   -0.08657   -0.02151   -0.42119
                             s
  6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18536   -0.03166    0.24440    0.35302
+ 6   C      1    0.18536    0.08657   -0.02151    0.42119
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18536   -0.03166   -0.24440   -0.35302
+ 7   C      1    0.18536    0.08657    0.02151   -0.42119
                             s
- 8   C      0    0.00000   -0.00000
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18536    0.03166   -0.24440    0.35302
+ 8   C      1    0.18536   -0.08657    0.02151    0.42119
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0021     2(Si  )   0.1116     3(Si  )   0.1380     4(Si  )   0.0069
+     1(Si  )   0.0977     2(Si  )   0.0825     3(Si  )   0.0342     4(Si  )   0.0442
      5(C   )   0.1854     6(C   )   0.1854     7(C   )   0.1854     8(C   )   0.1854
 
 
@@ -13825,42 +13915,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00206   -0.04541
+ 1   Si     0    0.04476    0.21158
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00000    0.00001
+ 1   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
- 2   Si     0    0.06280   -0.25059
+ 2   Si     0    0.08531    0.29208
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000   -0.00001
+ 2   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 3   Si     0    0.01582   -0.12576
+ 3   Si     0    0.04978   -0.22312
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00001
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.17788    0.42176
+ 4   Si     0    0.07870   -0.28054
                             px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00001
+ 4   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18536    0.31866   -0.25062   -0.14493
+ 5   C      1    0.18536   -0.05839    0.42644   -0.00978
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18536   -0.31866   -0.25062    0.14493
+ 6   C      1    0.18536    0.05839    0.42644    0.00978
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18536   -0.31866    0.25062   -0.14493
+ 7   C      1    0.18536    0.05839   -0.42644   -0.00978
                             s
- 8   C      0    0.00000    0.00000
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18536    0.31866    0.25062    0.14493
+ 8   C      1    0.18536   -0.05839   -0.42644    0.00978
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0021     2(Si  )   0.0628     3(Si  )   0.0158     4(Si  )   0.1779
+     1(Si  )   0.0448     2(Si  )   0.0853     3(Si  )   0.0498     4(Si  )   0.0787
      5(C   )   0.1854     6(C   )   0.1854     7(C   )   0.1854     8(C   )   0.1854
 
 
@@ -13879,41 +13969,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17316    0.35634   -0.21459    0.01148
+ 1   Si     1    0.17316    0.34694   -0.22379    0.05204
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17316   -0.35634   -0.21459   -0.01148
+ 2   Si     1    0.17316   -0.34694   -0.22379   -0.05204
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17316   -0.35634    0.21459    0.01148
+ 3   Si     1    0.17316   -0.34694    0.22379    0.05204
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17316    0.35634    0.21459   -0.01148
+ 4   Si     1    0.17316    0.34694    0.22379   -0.05204
                             s
- 5   C      0    0.01042   -0.10207
+ 5   C      0    0.01362   -0.11670
                             px         pz         py
- 5   C      1    0.00000    0.00000    0.00000   -0.00000
+ 5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.15053    0.38798
+ 6   C      0    0.17211    0.41486
                             px         pz         py
- 6   C      1    0.00000    0.00000   -0.00000    0.00000
+ 6   C      1    0.00000    0.00000    0.00000    0.00000
                             s
- 7   C      0    0.00753    0.08678
+ 7   C      0    0.00224    0.04737
                             px         pz         py
- 7   C      1    0.00000    0.00000    0.00000   -0.00000
+ 7   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 8   C      0    0.13890   -0.37269
+ 8   C      0    0.11939   -0.34553
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000    0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.0104     6(C   )   0.1505     7(C   )   0.0075     8(C   )   0.1389
+     5(C   )   0.0136     6(C   )   0.1721     7(C   )   0.0022     8(C   )   0.1194
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13929,35 +14019,35 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17316    0.20867    0.34021   -0.11776
+ 1   Si     1    0.17316   -0.11276   -0.08373    0.39170
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17316   -0.20867    0.34021    0.11776
+ 2   Si     1    0.17316    0.11276   -0.08373   -0.39170
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17316   -0.20868   -0.34021   -0.11776
+ 3   Si     1    0.17316    0.11276    0.08373    0.39170
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17316    0.20868   -0.34021    0.11776
+ 4   Si     1    0.17316   -0.11276    0.08373   -0.39170
                             s
- 5   C      0    0.08248   -0.28720
+ 5   C      0    0.01691   -0.13004
                             px         pz         py
  5   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.02758   -0.16607
+ 6   C      0    0.05837    0.24160
                             px         pz         py
- 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 7   C      0    0.19722    0.44410
+ 7   C      0    0.15353   -0.39183
                             px         pz         py
- 7   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
- 8   C      0    0.00008    0.00918
+ 8   C      0    0.07856    0.28028
                             px         pz         py
  8   C      1    0.00000    0.00000    0.00000   -0.00000
 
@@ -13965,7 +14055,7 @@ NO  ATOM  L  POPULATION
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.0825     6(C   )   0.0276     7(C   )   0.1972     8(C   )   0.0001
+     5(C   )   0.0169     6(C   )   0.0584     7(C   )   0.1535     8(C   )   0.0786
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -13981,43 +14071,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17316    0.05135    0.10660    0.39895
+ 1   Si     1    0.17316   -0.20019   -0.34068   -0.13045
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17316   -0.05135    0.10660   -0.39895
+ 2   Si     1    0.17316    0.20019   -0.34068    0.13046
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17316   -0.05135   -0.10660    0.39895
+ 3   Si     1    0.17316    0.20019    0.34068   -0.13046
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17316    0.05135   -0.10660   -0.39895
+ 4   Si     1    0.17316   -0.20019    0.34068    0.13046
                             s
- 5   C      0    0.13763   -0.37098
+ 5   C      0    0.20000    0.44721
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00001    0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 6   C      0    0.05242    0.22896
+ 6   C      0    0.00004    0.00669
                             px         pz         py
- 6   C      1    0.00000    0.00000    0.00001    0.00000
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.02577   -0.16054
+ 7   C      0    0.07475   -0.27340
                             px         pz         py
- 7   C      1    0.00000    0.00000   -0.00001    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.09155    0.30257
+ 8   C      0    0.03258   -0.18050
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00001    0.00000
+ 8   C      1    0.00000    0.00000    0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.1376     6(C   )   0.0524     7(C   )   0.0258     8(C   )   0.0915
+     5(C   )   0.2000     6(C   )   0.0000     7(C   )   0.0747     8(C   )   0.0326
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -14035,23 +14125,23 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.15188   -0.38971
                             px         pz         py
- 1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+ 1   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
  2   Si     0    0.15188   -0.38971
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00000
+ 2   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  3   Si     0    0.15188   -0.38971
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
  4   Si     0    0.15188   -0.38971
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
+ 4   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
  5   C      0    0.09812   -0.31325
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000    0.00000
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
                             s
  6   C      0    0.09812   -0.31325
                             px         pz         py
@@ -14059,11 +14149,11 @@ NO  ATOM  L  POPULATION
                             s
  7   C      0    0.09812   -0.31325
                             px         pz         py
- 7   C      1    0.00000    0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000    0.00000   -0.00000
                             s
  8   C      0    0.09812   -0.31325
                             px         pz         py
- 8   C      1    0.00000    0.00000    0.00000   -0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -14076,22 +14166,22 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
  1   Si     UP      1.51178    0.34580    1.16598
  1   Si     DOWN    1.51178    0.34580    1.16598
- 2   Si     UP      1.51178    0.34580    1.16599
- 2   Si     DOWN    1.51178    0.34580    1.16599
+ 2   Si     UP      1.51178    0.34580    1.16598
+ 2   Si     DOWN    1.51178    0.34580    1.16598
  3   Si     UP      1.51178    0.34580    1.16598
  3   Si     DOWN    1.51178    0.34580    1.16598
- 4   Si     UP      1.51179    0.34580    1.16599
- 4   Si     DOWN    1.51179    0.34580    1.16599
+ 4   Si     UP      1.51178    0.34580    1.16598
+ 4   Si     DOWN    1.51178    0.34580    1.16598
  5   C      UP      2.48822    0.32865    2.15957
  5   C      DOWN    2.48822    0.32865    2.15957
  6   C      UP      2.48822    0.32865    2.15957
@@ -14109,7 +14199,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.86%      83.14%       0.00%       0.00% 
   UP       16.86%      83.14%       0.00%       0.00% 
  TOTAL     16.86%      83.14%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -14118,72 +14208,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -4.399       4.000      -0.399
-     2  Si        -4.282       4.000      -0.282
-     3  Si        -4.486       4.000      -0.486
-     4  Si        -4.173       4.000      -0.173
-     5  C         -3.702       4.000       0.298
-     6  C         -3.658       4.000       0.342
-     7  C         -3.640       4.000       0.360
-     8  C         -3.651       4.000       0.349
-     Total Q     -31.991      32.000       0.009
-
-
+     1  Si        -2.587       4.000       1.413
+     2  Si        -2.587       4.000       1.413
+     3  Si        -2.587       4.000       1.413
+     4  Si        -2.587       4.000       1.413
+     5  C         -5.413       4.000      -1.413
+     6  C         -5.413       4.000      -1.413
+     7  C         -5.413       4.000      -1.413
+     8  C         -5.413       4.000      -1.413
+     Total Q     -32.000      32.000      -0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000     -16.013      31.328     -19.714
-     2  Si         4.000     -14.217      28.165     -18.230
-     3  Si         4.000     -17.376      33.820     -20.930
-     4  Si         4.000     -12.278      24.652     -16.547
-     5  C          4.000      11.713     -20.752       5.337
-     6  C          4.000      11.675     -20.813       5.479
-     7  C          4.000      12.218     -21.809       5.951
-     8  C          4.000      11.879     -21.180       5.649
+     1  Si         4.000       2.150      -1.370      -3.367
+     2  Si         4.000       2.150      -1.370      -3.367
+     3  Si         4.000       2.150      -1.370      -3.367
+     4  Si         4.000       2.150      -1.370      -3.367
+     5  C          4.000       1.983      -2.337      -5.059
+     6  C          4.000       1.983      -2.337      -5.059
+     7  C          4.000       1.983      -2.337      -5.059
+     8  C          4.000       1.983      -2.337      -5.059
 
 
 === Electric Field at Atoms ===
 
       1 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
-                    (ion)          =(    0.00000    0.00000    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
-      2 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
                     (ion)          =(   -0.00000   -0.00000   -0.00000 )
                     (electronic)   =(    0.00000    0.00000    0.00000 )
-      3 Si   Atomic Electric Field =(    0.00000   -0.00000    0.00000 )
+      2 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      3 Si   Atomic Electric Field =(    0.00000    0.00000   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(    0.00000    0.00000   -0.00000 )
+      4 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
                     (ion)          =(    0.00000   -0.00000   -0.00000 )
                     (electronic)   =(   -0.00000    0.00000    0.00000 )
-      4 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
-                    (ion)          =(   -0.00000    0.00000   -0.00000 )
-                    (electronic)   =(   -0.00000   -0.00000    0.00000 )
-      5 C    Atomic Electric Field =(    0.00000   -0.00001   -0.00001 )
-                    (ion)          =(    0.00000    0.00000   -0.00000 )
-                    (electronic)   =(   -0.00000   -0.00001   -0.00001 )
-      6 C    Atomic Electric Field =(    0.00000    0.00001   -0.00000 )
-                    (ion)          =(    0.00000   -0.00000    0.00000 )
-                    (electronic)   =(    0.00000    0.00001   -0.00000 )
-      7 C    Atomic Electric Field =(   -0.00000   -0.00000    0.00001 )
-                    (ion)          =(   -0.00000    0.00000    0.00000 )
-                    (electronic)   =(    0.00000   -0.00001    0.00001 )
-      8 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
                     (ion)          =(   -0.00000   -0.00000   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00001    0.00000 )
+                    (electronic)   =(    0.00000    0.00000    0.00000 )
+      6 C    Atomic Electric Field =(   -0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00000 )
+      7 C    Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00000    0.00000 )
+      8 C    Atomic Electric Field =(   -0.00000    0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000    0.00000    0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -14191,90 +14281,95 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.476817E+00
-  main loop   :   0.380452E+00
-  epilogue    :   0.298119E+00
-  total       :   0.115539E+01
-  cputime/step:   0.126817E-01       (      30 evalulations,      13 linesearches)
+  prologue    :   0.133163E+00
+  main loop   :   0.334225E+01
+  epilogue    :   0.158304E+00
+  total       :   0.363372E+01
+  cputime/step:   0.579246E-02       (     577 evalulations,      82 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.115619E+01  0.385396E-01       100.0 %
-  i/o time                   :   0.369947E+00  0.123316E-01        32.0 %
-  FFTs                       :   0.960348E-02  0.320116E-03         0.8 %
-  dot products               :   0.361597E-01  0.120532E-02         3.1 %
-  geodesic                   :   0.674734E-01  0.224911E-02         5.8 %
-  ffm_dgemm                  :   0.827197E-02  0.275732E-03         0.7 %
-  fmf_dgemm                  :   0.541631E-01  0.180544E-02         4.7 %
-  m_diagonalize              :   0.165771E-02  0.552570E-04         0.1 %
-  exchange correlation       :   0.231018E-01  0.770060E-03         2.0 %
-  local pseudopotentials     :   0.941753E-04  0.313918E-05         0.0 %
-  non-local pseudopotentials :   0.661840E-01  0.220613E-02         5.7 %
-  hartree potentials         :   0.927660E-03  0.309220E-04         0.1 %
-  ion-ion interaction        :   0.991700E-01  0.330567E-02         8.6 %
-  structure factors          :   0.240371E-01  0.801237E-03         2.1 %
-  phase factors              :   0.178804E-04  0.596013E-06         0.0 %
-  masking and packing        :   0.257591E-01  0.858637E-03         2.2 %
-  queue fft                  :   0.951537E-01  0.317179E-02         8.2 %
-  queue fft (serial)         :   0.647054E-01  0.215685E-02         5.6 %
-  queue fft (message passing):   0.274084E-01  0.913614E-03         2.4 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:32 2013  <<<
+  total time                 :   0.363573E+01  0.630108E-02       100.0 %
+  i/o time                   :   0.126478E+00  0.219200E-03         3.5 %
+  FFTs                       :   0.173906E+00  0.301396E-03         4.8 %
+  dot products               :   0.249461E+00  0.432342E-03         6.9 %
+  geodesic                   :   0.357820E+00  0.620138E-03         9.8 %
+  ffm_dgemm                  :   0.172848E-01  0.299564E-04         0.5 %
+  fmf_dgemm                  :   0.878650E-01  0.152279E-03         2.4 %
+  mmm_dgemm                  :   0.317983E-02  0.551096E-05         0.1 %
+  m_diagonalize              :   0.665070E-02  0.115263E-04         0.2 %
+  exchange correlation       :   0.159763E+00  0.276885E-03         4.4 %
+  local pseudopotentials     :   0.494390E-04  0.856828E-07         0.0 %
+  non-local pseudopotentials :   0.210048E+00  0.364035E-03         5.8 %
+  hartree potentials         :   0.979538E-02  0.169764E-04         0.3 %
+  ion-ion interaction        :   0.384961E-01  0.667177E-04         1.1 %
+  structure factors          :   0.350553E-01  0.607544E-04         1.0 %
+  phase factors              :   0.170900E-04  0.296187E-07         0.0 %
+  masking and packing        :   0.603970E+00  0.104674E-02        16.6 %
+  queue fft                  :   0.217086E+01  0.376232E-02        59.7 %
+  queue fft (serial)         :   0.468503E+00  0.811963E-03        12.9 %
+  queue fft (message passing):   0.167714E+01  0.290665E-02        46.1 %
+  non-local psp FFM          :   0.133295E+00  0.231014E-03         3.7 %
+  non-local psp FMF          :   0.492349E-01  0.853292E-04         1.4 %
+  non-local psp FFM A        :   0.100903E-01  0.174875E-04         0.3 %
+  non-local psp FFM B        :   0.998461E-01  0.173043E-03         2.7 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:51:57 2023  <<<
  Line search: 
-     step= 1.00 grad=-6.0D-06 hess= 5.5D-07 energy=    -38.356831 mode=restrict
+     step= 1.00 grad=-5.9D-06 hess= 5.3D-07 energy=    -38.356831 mode=restrict
  new step= 4.00                   predicted energy=    -38.356841
 
           --------
           Step   5
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 Si                  14.0000     4.08779050     4.08783712     4.08782961
-    2 Si                  14.0000     8.17555439     8.17526552     4.08774739
-    3 Si                  14.0000     0.00001652     4.08772684     8.17557131
-    4 Si                  14.0000     4.08778058     0.00029880     0.00000621
-    5 C                    6.0000     6.13146068     6.13164765     6.13200900
-    6 C                    6.0000     2.04363569     2.04388312     6.13128344
-    7 C                    6.0000     2.04418021     6.13158590     2.04361717
-    8 C                    6.0000     6.13186269     2.04399234     2.04425723
-
+    1 Si                  14.0000     4.08779118     4.08778702     4.08783087
+    2 Si                  14.0000     8.17556695     8.17555360     4.08773341
+    3 Si                  14.0000     0.00000231     4.08778814     8.17555575
+    4 Si                  14.0000     4.08777728     0.00002212     0.00000861
+    5 C                    6.0000     6.13168938     6.13173981     6.13169775
+    6 C                    6.0000     2.04383831     2.04384596     6.13164400
+    7 C                    6.0000     2.04394143     6.13162429     2.04387603
+    8 C                    6.0000     6.13166071     2.04395023     2.04389300
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
-      a1=<   8.176   0.000  -0.000 >
-      a2=<   0.000   8.176  -0.000 >
-      a3=<  -0.000  -0.000   8.176 >
+ 
+      a1=<   8.176  -0.000   0.000 >
+      a2=<  -0.000   8.176  -0.000 >
+      a3=<   0.000  -0.000   8.176 >
       a=       8.176 b=      8.176 c=       8.176
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   546.5
-
+ 
       reciprocal lattice vectors in a.u.
-
-      b1=<   0.769  -0.000   0.000 >
-      b2=<  -0.000   0.769   0.000 >
-      b3=<   0.000   0.000   0.769 >
-
+ 
+      b1=<   0.769   0.000  -0.000 >
+      b2=<   0.000   0.769   0.000 >
+      b3=<  -0.000   0.000   0.769 >
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -14285,13 +14380,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:32 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:51:57 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -14305,18 +14402,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -14332,7 +14422,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -14340,36 +14430,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.176   0.000  -0.000 >
-                  a2=<   0.000   8.176  -0.000 >
-                  a3=<  -0.000  -0.000   8.176 >
-      reciprocal: b1=<   0.769  -0.000   0.000 >
-                  b2=<  -0.000   0.769   0.000 >
-                  b3=<   0.000   0.000   0.769 >
+      lattice:    a1=<   8.176  -0.000   0.000 >
+                  a2=<  -0.000   8.176  -0.000 >
+                  a3=<   0.000  -0.000   8.176 >
+      reciprocal: b1=<   0.769   0.000  -0.000 >
+                  b2=<   0.000   0.769   0.000 >
+                  b3=<  -0.000   0.000   0.769 >
       lattice:    a=       8.176 b=      8.176 c=       8.176
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       546.5
 
-      density cutoff= 18.901  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.901  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.60  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.901  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.901  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.60  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.07172013)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -14380,108 +14470,118 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:32 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:51:58 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835684088E+02   -0.39370E-07    0.12903E-05
-      20   -0.3835684098E+02   -0.51146E-08    0.36187E-08
-      30   -0.3835684101E+02   -0.24766E-08    0.38090E-08
-      40   -0.3835684102E+02   -0.79891E-09    0.45828E-09
+      10   -0.3835684086E+02   -0.12410E-07    0.11759E-05
+      20   -0.3835684086E+02   -0.14211E-13    0.15463E-09
+      30   -0.3835684107E+02   -0.69191E-09    0.15686E-07
+     -  10 steepest descent iterations performed
+      40   -0.3835684108E+02    0.00000E+00    0.82432E-09
+      50   -0.3835684109E+02   -0.18720E-09    0.55654E-09
+     -  10 steepest descent iterations performed
+      60   -0.3835684109E+02    0.35527E-14    0.11346E-10
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+      70   -0.3835684109E+02   -0.25775E-10    0.88219E-10
+     -  10 steepest descent iterations performed
+      80   -0.3835684109E+02   -0.86793E-11    0.50886E-10
+      90   -0.3835684109E+02   -0.28454E-10    0.48041E-10
+     -  10 steepest descent iterations performed
+     100   -0.3835684109E+02   -0.39709E-10    0.12764E-10
+     -  10 steepest descent iterations performed
+     110   -0.3835684109E+02    0.00000E+00    0.64371E-11
+     120   -0.3835684109E+02   -0.17764E-14    0.29935E-29
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:33 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:52:02 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835684102E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.5053762820E+01 (    0.31586E+00/electron)
- hartree   energy    :   0.5026603366E+01 (    0.31416E+00/electron)
- exc-corr  energy    :  -0.1232183394E+02 (   -0.77011E+00/electron)
- ion-ion   energy    :  -0.4216892231E+02 (   -0.52711E+01/ion)
+ total     energy    :  -0.3835684109E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.5053758382E+01 (    0.31586E+00/electron)
+ hartree   energy    :   0.5026596983E+01 (    0.31416E+00/electron)
+ exc-corr  energy    :  -0.1232183254E+02 (   -0.77011E+00/electron)
+ ion-ion   energy    :  -0.4216892388E+02 (   -0.52711E+01/ion)
 
- kinetic (planewave) :   0.2431665672E+02 (    0.15198E+01/electron)
- V_local (planewave) :  -0.1580409005E+02 (   -0.98776E+00/electron)
- V_nl    (planewave) :   0.2594745190E+01 (    0.16217E+00/electron)
- V_Coul  (planewave) :   0.1005320673E+02 (    0.62833E+00/electron)
- V_xc.   (planewave) :  -0.1610675578E+02 (   -0.10067E+01/electron)
- Virial Coefficient  :  -0.7921686818E+00
+ kinetic (planewave) :   0.2431665694E+02 (    0.15198E+01/electron)
+ V_local (planewave) :  -0.1580407538E+02 (   -0.98775E+00/electron)
+ V_nl    (planewave) :   0.2594736792E+01 (    0.16217E+00/electron)
+ V_Coul  (planewave) :   0.1005319397E+02 (    0.62832E+00/electron)
+ V_xc.   (planewave) :  -0.1610675393E+02 (   -0.10067E+01/electron)
+ Virial Coefficient  :  -0.7921688661E+00
 
  orbital energies:
-     0.3689767E+00 (  10.040eV)
-     0.3689761E+00 (  10.040eV)
-     0.3689757E+00 (  10.040eV)
-     0.2440227E+00 (   6.640eV)
-     0.2440196E+00 (   6.640eV)
-     0.2440141E+00 (   6.640eV)
+     0.3689765E+00 (  10.040eV)
+     0.3689758E+00 (  10.040eV)
+     0.3689755E+00 (  10.040eV)
+     0.2440140E+00 (   6.640eV)
+     0.2440135E+00 (   6.640eV)
+     0.2440126E+00 (   6.640eV)
+     0.2440124E+00 (   6.640eV)
      0.2440115E+00 (   6.640eV)
-     0.2440054E+00 (   6.640eV)
-     0.2440025E+00 (   6.640eV)
-     0.6853541E-01 (   1.865eV)
-     0.6853479E-01 (   1.865eV)
-     0.6853353E-01 (   1.865eV)
-    -0.1301391E-01 (  -0.354eV)
-    -0.1301391E-01 (  -0.354eV)
-    -0.1301392E-01 (  -0.354eV)
-    -0.2106848E+00 (  -5.733eV)
+     0.2440109E+00 (   6.640eV)
+     0.6853451E-01 (   1.865eV)
+     0.6853448E-01 (   1.865eV)
+     0.6853446E-01 (   1.865eV)
+    -0.1301407E-01 (  -0.354eV)
+    -0.1301408E-01 (  -0.354eV)
+    -0.1301410E-01 (  -0.354eV)
+    -0.2106849E+00 (  -5.733eV)
 
- Total PSPW energy   :  -0.3835684102E+02
+ Total PSPW energy     :  -0.3835684109E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0000,   -0.0000 )
-spin down   (   -0.0000,   -0.0000,   -0.0000 )
-     total  (   -0.0000,   -0.0000,   -0.0000 )
-ionic       (   -0.0000,   -0.0000,    0.0000 )
-crystal     (   -0.0000,   -0.0000,    0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0001,    0.0002 ) au
-|mu| =     0.0003 au,       0.0007 Debye
+spin up     (   -0.0000,    0.0000,   -0.0000 )
+spin down   (   -0.0000,    0.0000,   -0.0000 )
+     total  (   -0.0000,    0.0000,   -0.0000 )
+ionic       (   -0.0000,   -1.0219,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.0001,    0.0002 ) au
-|mu| =     0.0003 au,       0.0007 Debye
+mu   =  (   -0.0000,  -32.7022,    0.0001 ) au
+|mu| =    32.7022 au,      83.1160 Debye
 
 
-Translation force removed: (    0.00000    0.00000   -0.00000)
+Translation force removed: (    0.00000   -0.00000    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 Si   (   -0.00000   -0.00001   -0.00000 )
-        2 Si   (    0.00000    0.00003    0.00001 )
-        3 Si   (   -0.00000    0.00001    0.00000 )
-        4 Si   (    0.00000   -0.00004    0.00000 )
-        5 C    (    0.00004    0.00001   -0.00005 )
-        6 C    (    0.00004   -0.00000    0.00007 )
-        7 C    (   -0.00005    0.00002    0.00004 )
-        8 C    (   -0.00003   -0.00002   -0.00007 )
-        C.O.M. (    0.00000   -0.00000    0.00000 )
+        1 Si   (   -0.000001    0.000001   -0.000008 )
+        2 Si   (   -0.000000    0.000003    0.000006 )
+        3 Si   (   -0.000001    0.000000    0.000001 )
+        4 Si   (    0.000001   -0.000002   -0.000003 )
+        5 C    (   -0.000003   -0.000018   -0.000005 )
+        6 C    (    0.000016    0.000013    0.000010 )
+        7 C    (   -0.000014    0.000016    0.000005 )
+        8 C    (    0.000005   -0.000017    0.000000 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.158194E-03
-          |F|/nion  =   0.197743E-04
-          max|Fatom|=   0.836768E-04 (   0.004eV/Angstrom)
+          |F|       =   0.419601E-04
+          |F|/nion  =   0.524502E-05
+          max|Fatom|=   0.229344E-04 (   0.001eV/Angstrom)
 
 
- pseudopotential is not correctly formatted:Si.vpp2                                           
-
+ pseudopotential is not correctly formatted:
+ Si.vpp2                                           
+ 
  Outputing formatted_stress_filename: ./Si.vpp2
- pseudopotential is not correctly formatted:C.vpp2                                            
-
+ pseudopotential is not correctly formatted:
+ C.vpp2                                            
+ 
  Outputing formatted_stress_filename: ./C.vpp2
 
 
@@ -14491,69 +14591,71 @@ Translation force removed: (    0.00000    0.00000   -0.00000)
 
 
           ============= total gradient ==============
-      S =  (    0.00042    0.00000   -0.00000 )
-           (    0.00000    0.00042   -0.00000 )
-           (   -0.00000   -0.00000    0.00042 )
+      S =  (    0.00042   -0.00000    0.00000 )
+           (   -0.00000    0.00042   -0.00000 )
+           (    0.00000   -0.00000    0.00042 )
           ===================================================
-          |S|      = 0.73105E-03
-          pressure = 0.422E-03 au
-                   = 0.124E+00 Mbar
-                   = 0.124E+02 GPa
+          |S|      = 0.73297E-03
+          pressure = 0.423E-03 au
+                   = 0.125E+00 Mbar
+                   = 0.125E+02 GPa
                    = 0.123E+06 atm
 
-
+ 
        dE/da     =     0.00042
        dE/db     =     0.00042
        dE/dc     =     0.00042
        dE/dalpha =     0.00000
-       dE/dbeta  =     0.00000
-       dE/dgamma =    -0.00000
-
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+       dE/dbeta  =    -0.00000
+       dE/dgamma =     0.00000
+ 
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:52                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.163160     -2.163136     -2.163139
-Si           -0.000010     -0.000163      2.163142
-Si            0.000009      2.163131     -0.000001
-Si            2.163159      0.000158      0.000003
-C            -1.081697     -1.081598     -1.081406
-C             1.081445      1.081576     -1.081791
-C             1.081733     -1.081631      1.081435
-C            -1.081484      1.081634      1.081774
+ 
+                        8
+ 
+Si           -2.163160     -2.163161     -2.163139
+Si           -0.000003     -0.000010      2.163134
+Si            0.000001     -2.163161     -0.000008
+Si            2.163158      0.000012      0.000005
+C            -1.081576     -1.081549     -1.081571
+C             1.081552      1.081557     -1.081600
+C             1.081607     -1.081610      1.081572
+C            -1.081591      1.081612      1.081581
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -14569,43 +14671,43 @@ C            -1.081484      1.081634      1.081774
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000   -0.00001
                             px         pz         py
- 1   Si     1    0.01316   -0.07942    0.06819   -0.04694
+ 1   Si     1    0.01317   -0.07349   -0.05169    0.07137
                             s
- 2   Si     0    0.00000    0.00002
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01313   -0.07910    0.06831   -0.04699
+ 2   Si     1    0.01316   -0.07348   -0.05169    0.07137
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01316   -0.07904    0.06866   -0.04693
+ 3   Si     1    0.01317   -0.07348   -0.05167    0.07139
                             s
- 4   Si     0    0.00000   -0.00002
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01321   -0.07937    0.06856   -0.04701
+ 4   Si     1    0.01317   -0.07351   -0.05168    0.07135
                             s
- 5   C      0    0.00000   -0.00004
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.23689    0.33608   -0.29026    0.19922
+ 5   C      1    0.23684    0.31170    0.21920   -0.30271
                             s
- 6   C      0    0.00000   -0.00003
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.23682    0.33601   -0.29025    0.19917
+ 6   C      1    0.23684    0.31169    0.21920   -0.30272
                             s
- 7   C      0    0.00000    0.00007
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23679    0.33602   -0.29020    0.19915
+ 7   C      1    0.23682    0.31169    0.21919   -0.30271
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23684    0.33607   -0.29019    0.19920
+ 8   C      1    0.23684    0.31170    0.21920   -0.30271
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0132     2(Si  )   0.0131     3(Si  )   0.0132     4(Si  )   0.0132
-     5(C   )   0.2369     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
+     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -14623,41 +14725,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00001
                             px         pz         py
- 1   Si     1    0.01315   -0.00521    0.06087    0.09707
+ 1   Si     1    0.01317   -0.03256    0.10228    0.04055
                             s
- 2   Si     0    0.00000   -0.00006
+ 2   Si     0    0.00000   -0.00001
                             px         pz         py
- 2   Si     1    0.01317   -0.00482    0.06088    0.09718
+ 2   Si     1    0.01317   -0.03254    0.10228    0.04056
                             s
- 3   Si     0    0.00000   -0.00001
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01316   -0.00475    0.06092    0.09709
+ 3   Si     1    0.01317   -0.03252    0.10229    0.04056
                             s
- 4   Si     0    0.00000    0.00005
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.01318   -0.00516    0.06091    0.09719
+ 4   Si     1    0.01317   -0.03256    0.10228    0.04055
                             s
- 5   C      0    0.00000   -0.00007
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23679    0.02106   -0.25820   -0.41193
+ 5   C      1    0.23683    0.13801   -0.43381   -0.17202
                             s
- 6   C      0    0.00000    0.00004
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23679    0.02122   -0.25819   -0.41192
+ 6   C      1    0.23683    0.13804   -0.43381   -0.17200
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23688    0.02122   -0.25831   -0.41196
+ 7   C      1    0.23684    0.13804   -0.43382   -0.17202
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23686    0.02104   -0.25830   -0.41194
+ 8   C      1    0.23683    0.13801   -0.43381   -0.17200
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
-     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2369     8(C   )   0.2369
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -14673,95 +14775,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.01315   -0.08262   -0.06929    0.03909
-                            s
- 2   Si     0    0.00000   -0.00001
-                            px         pz         py
- 2   Si     1    0.01321   -0.08301   -0.06920    0.03907
-                            s
- 3   Si     0    0.00000   -0.00001
-                            px         pz         py
- 3   Si     1    0.01318   -0.08307   -0.06892    0.03910
-                            s
- 4   Si     0    0.00000    0.00002
-                            px         pz         py
- 4   Si     1    0.01313   -0.08271   -0.06904    0.03905
-                            s
- 5   C      0    0.00000    0.00002
-                            px         pz         py
- 5   C      1    0.23682    0.35134    0.29312   -0.16571
-                            s
- 6   C      0    0.00000   -0.00004
-                            px         pz         py
- 6   C      1    0.23689    0.35140    0.29312   -0.16578
-                            s
- 7   C      0    0.00000   -0.00003
-                            px         pz         py
- 7   C      1    0.23683    0.35139    0.29307   -0.16572
-                            s
- 8   C      0    0.00000    0.00005
-                            px         pz         py
- 8   C      1    0.23680    0.35135    0.29309   -0.16569
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0131
-     5(C   )   0.2368     6(C   )   0.2369     7(C   )   0.2368     8(C   )   0.2368
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24402E+00 (   6.640eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00001
-                            px         pz         py
- 1   Si     1    0.09182    0.22651    0.20072    0.01508
+ 1   Si     1    0.01316    0.08188   -0.00572    0.08017
                             s
  2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.08947    0.22123   -0.20068   -0.01603
+ 2   Si     1    0.01317    0.08190   -0.00573    0.08017
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.11042   -0.22118    0.24753   -0.01507
+ 3   Si     1    0.01317    0.08191   -0.00574    0.08015
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.11283   -0.22655   -0.24749    0.01602
+ 4   Si     1    0.01317    0.08187   -0.00574    0.08019
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.13325   -0.27132   -0.02212   -0.24321
+ 5   C      1    0.23684   -0.34732    0.02431   -0.34002
                             s
- 6   C      0    0.00000    0.00003
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.16472    0.27246    0.02207   -0.29999
+ 6   C      1    0.23683   -0.34732    0.02432   -0.34002
                             s
- 7   C      0    0.00000    0.00004
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.13364   -0.27247    0.01562    0.24321
+ 7   C      1    0.23683   -0.34732    0.02431   -0.34002
                             s
- 8   C      0    0.00000   -0.00003
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.16385    0.27130   -0.01566    0.29999
+ 8   C      1    0.23683   -0.34732    0.02431   -0.34002
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0918     2(Si  )   0.0895     3(Si  )   0.1104     4(Si  )   0.1128
-     5(C   )   0.1333     6(C   )   0.1647     7(C   )   0.1336     8(C   )   0.1638
+     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -14773,47 +14823,99 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24402E+00 (   6.640eV)
+*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24401E+00 (   6.640eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.09371   -0.20525    0.22661   -0.01537
+ 1   Si     1    0.06364    0.16909   -0.04218    0.18239
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.11283    0.24638   -0.22667   -0.02730
+ 2   Si     1    0.13957   -0.27406    0.04218    0.25036
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.10804   -0.24643   -0.21697    0.01537
+ 3   Si     1    0.10922    0.27406    0.02910   -0.18239
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.08996    0.20519    0.21705    0.02731
+ 4   Si     1    0.09212   -0.16909   -0.02910   -0.25036
                             s
- 5   C      0    0.00000   -0.00004
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.15804    0.02007    0.26671   -0.29411
+ 5   C      1    0.12804   -0.25458   -0.22759    0.10692
                             s
- 6   C      0    0.00000   -0.00004
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.13175    0.03176   -0.26672    0.24413
+ 6   C      1    0.12536   -0.27045    0.22759    0.02044
                             s
- 7   C      0    0.00000    0.00004
+ 7   C      0    0.00000   -0.00001
                             px         pz         py
- 7   C      1    0.16658   -0.03170    0.28121    0.29411
+ 7   C      1    0.18070    0.27045   -0.31005   -0.10692
                             s
- 8   C      0    0.00000    0.00005
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.13908   -0.02002   -0.28121   -0.24415
+ 8   C      1    0.16136    0.25458    0.31005   -0.02043
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0937     2(Si  )   0.1128     3(Si  )   0.1080     4(Si  )   0.0900
-     5(C   )   0.1580     6(C   )   0.1318     7(C   )   0.1666     8(C   )   0.1391
+     1(Si  )   0.0636     2(Si  )   0.1396     3(Si  )   0.1092     4(Si  )   0.0921
+     5(C   )   0.1280     6(C   )   0.1254     7(C   )   0.1807     8(C   )   0.1614
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24401E+00 (   6.640eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.12640   -0.26868   -0.08269   -0.21765
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.06079   -0.15850    0.08268    0.16981
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.09441    0.15850   -0.14804    0.21765
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.12294    0.26869    0.14804   -0.16980
+                            s
+ 5   C      0    0.00000   -0.00001
+                            px         pz         py
+ 5   C      1    0.16786    0.16899    0.30188    0.21949
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.19271   -0.11094   -0.30187    0.29878
+                            s
+ 7   C      0    0.00000   -0.00001
+                            px         pz         py
+ 7   C      1    0.08877    0.11093   -0.16820   -0.21949
+                            s
+ 8   C      0    0.00000    0.00001
+                            px         pz         py
+ 8   C      1    0.14612   -0.16899    0.16820   -0.29878
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1264     2(Si  )   0.0608     3(Si  )   0.0944     4(Si  )   0.1229
+     5(C   )   0.1679     6(C   )   0.1927     7(C   )   0.0888     8(C   )   0.1461
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -14829,43 +14931,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000    0.00001
                             px         pz         py
- 1   Si     1    0.00361   -0.00998   -0.05840   -0.01014
+ 1   Si     1    0.12949    0.02133   -0.34666   -0.09416
                             s
- 2   Si     0    0.00000   -0.00007
+ 2   Si     0    0.00000    0.00001
                             px         pz         py
- 2   Si     1    0.20174    0.01138    0.05839   -0.44520
+ 2   Si     1    0.13290   -0.05832    0.34666   -0.09655
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.00056   -0.01137    0.01811    0.01014
+ 3   Si     1    0.07232    0.05833    0.24505    0.09416
                             s
- 4   Si     0    0.00000   -0.00007
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.19863    0.00998   -0.01811    0.44519
+ 4   Si     1    0.06983   -0.02133   -0.24505    0.09655
                             s
- 5   C      0    0.00000    0.00004
+ 5   C      0    0.00000   -0.00001
                             px         pz         py
- 5   C      1    0.15545    0.30065   -0.25095    0.04562
+ 5   C      1    0.17938    0.17732   -0.04976    0.38139
                             s
- 6   C      0    0.00000    0.00005
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.12861    0.25178    0.25096   -0.04730
+ 6   C      1    0.11863    0.05405    0.04977   -0.33650
                             s
- 7   C      0    0.00000    0.00004
+ 7   C      0    0.00000   -0.00001
                             px         pz         py
- 7   C      1    0.14212   -0.25178    0.27687   -0.04551
+ 7   C      1    0.15058   -0.05405   -0.04687   -0.38139
                             s
- 8   C      0    0.00000    0.00004
+ 8   C      0    0.00000   -0.00001
                             px         pz         py
- 8   C      1    0.16928   -0.30065   -0.27687    0.04720
+ 8   C      1    0.14687   -0.17733    0.04686    0.33650
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0036     2(Si  )   0.2017     3(Si  )   0.0006     4(Si  )   0.1986
-     5(C   )   0.1555     6(C   )   0.1286     7(C   )   0.1421     8(C   )   0.1693
+     1(Si  )   0.1295     2(Si  )   0.1329     3(Si  )   0.0723     4(Si  )   0.0698
+     5(C   )   0.1794     6(C   )   0.1186     7(C   )   0.1506     8(C   )   0.1469
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -14881,43 +14983,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00001
+ 1   Si     0    0.00000   -0.00001
                             px         pz         py
- 1   Si     1    0.19692   -0.04493   -0.01596   -0.44118
+ 1   Si     1    0.08837   -0.01286    0.23738   -0.17850
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.00070    0.01330    0.01594    0.01634
+ 2   Si     1    0.07205   -0.01650   -0.23738    0.12423
                             s
- 3   Si     0    0.00000    0.00001
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.19972   -0.01327    0.07012    0.44117
+ 3   Si     1    0.13032    0.01651    0.31335    0.17849
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.00720    0.04493   -0.07010   -0.01634
+ 4   Si     1    0.11379    0.01286   -0.31335   -0.12423
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15354    0.22485    0.31286    0.07141
+ 5   C      1    0.12770   -0.30116    0.18142    0.06391
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18340    0.29056   -0.31286   -0.03301
+ 6   C      1    0.16841    0.36700   -0.18143   -0.02827
                             s
  7   C      0    0.00000    0.00001
                             px         pz         py
- 7   C      1    0.14820   -0.29058   -0.24222   -0.07139
+ 7   C      1    0.17332   -0.36701   -0.18584   -0.06391
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.11032   -0.22486    0.24222    0.03300
+ 8   C      1    0.12604    0.30116    0.18585    0.02827
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1969     2(Si  )   0.0007     3(Si  )   0.1997     4(Si  )   0.0072
-     5(C   )   0.1535     6(C   )   0.1834     7(C   )   0.1482     8(C   )   0.1103
+     1(Si  )   0.0884     2(Si  )   0.0721     3(Si  )   0.1303     4(Si  )   0.1138
+     5(C   )   0.1277     6(C   )   0.1684     7(C   )   0.1733     8(C   )   0.1260
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -14933,95 +15035,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.11253    0.25510    0.20371   -0.07715
+ 1   Si     1    0.11999    0.26077   -0.08623   -0.21106
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.07844   -0.18700   -0.20363   -0.04480
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.09370    0.18695   -0.22978    0.07714
-                            s
- 4   Si     0    0.00000   -0.00001
-                            px         pz         py
- 4   Si     1    0.11987   -0.25513    0.22971    0.04480
-                            s
- 5   C      0    0.00000    0.00003
-                            px         pz         py
- 5   C      1    0.16242    0.08981   -0.24857   -0.30425
-                            s
- 6   C      0    0.00000    0.00004
-                            px         pz         py
- 6   C      1    0.11426    0.05817    0.24855    0.22158
-                            s
- 7   C      0    0.00000   -0.00002
-                            px         pz         py
- 7   C      1    0.17879   -0.05814   -0.28780    0.30427
-                            s
- 8   C      0    0.00000   -0.00003
-                            px         pz         py
- 8   C      1    0.13999   -0.08978    0.28780   -0.22159
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1125     2(Si  )   0.0784     3(Si  )   0.0937     4(Si  )   0.1199
-     5(C   )   0.1624     6(C   )   0.1143     7(C   )   0.1788     8(C   )   0.1400
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24400E+00 (   6.640eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00001
-                            px         pz         py
- 1   Si     1    0.10824   -0.20408    0.25588    0.03338
-                            s
- 2   Si     0    0.00000   -0.00001
-                            px         pz         py
- 2   Si     1    0.12362   -0.23947   -0.25589   -0.02816
+ 2   Si     1    0.07818    0.19120    0.08624    0.18489
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.09437    0.23952    0.18943   -0.03339
+ 3   Si     1    0.09265   -0.19119   -0.10743    0.21107
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.07831    0.20401   -0.18946    0.02816
+ 4   Si     1    0.11373   -0.26076    0.10743   -0.18490
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.13049   -0.27331   -0.05883    0.22876
+ 5   C      1    0.13937    0.13335    0.19800   -0.28703
                             s
- 6   C      0    0.00000    0.00003
+ 6   C      0    0.00000   -0.00001
                             px         pz         py
- 6   C      1    0.17045    0.26699    0.05884    0.30937
+ 6   C      1    0.11781   -0.10161   -0.19799   -0.26131
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.12386   -0.26698    0.01585   -0.22876
+ 7   C      1    0.17246    0.10160   -0.28241    0.28702
                             s
  8   C      0    0.00000   -0.00001
                             px         pz         py
- 8   C      1    0.17067    0.27333   -0.01582   -0.30937
+ 8   C      1    0.16582   -0.13336    0.28240    0.26132
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1082     2(Si  )   0.1236     3(Si  )   0.0944     4(Si  )   0.0783
-     5(C   )   0.1305     6(C   )   0.1705     7(C   )   0.1239     8(C   )   0.1707
+     1(Si  )   0.1200     2(Si  )   0.0782     3(Si  )   0.0926     4(Si  )   0.1137
+     5(C   )   0.1394     6(C   )   0.1178     7(C   )   0.1725     8(C   )   0.1658
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15033,47 +15083,99 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18405E+01 E= 0.68535E-01 (   1.865eV)
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24401E+00 (   6.640eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00178    0.04215
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00001   -0.00011
+ 1   Si     1    0.07892   -0.18129   -0.09846    0.19067
                             s
- 2   Si     0    0.06502    0.25499
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00001    0.00013
+ 2   Si     1    0.12332    0.24861    0.09846    0.22764
                             s
- 3   Si     0    0.01506    0.12271
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.00000    0.00001   -0.00000   -0.00013
+ 3   Si     1    0.10789   -0.24862    0.09861   -0.19067
                             s
- 4   Si     0    0.17627   -0.41985
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00003
+ 4   Si     1    0.09441    0.18130   -0.09861   -0.22763
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18549   -0.32017    0.25188    0.13978
+ 5   C      1    0.15084   -0.25385    0.28322    0.07871
                             s
- 6   C      0    0.00000    0.00000
+ 6   C      0    0.00000   -0.00001
                             px         pz         py
- 6   C      1    0.18545    0.32015    0.25187   -0.13971
+ 6   C      1    0.17028   -0.25366   -0.28321   -0.16039
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000   -0.00001
                             px         pz         py
- 7   C      1    0.18549    0.32017   -0.25188    0.13978
+ 7   C      1    0.12736    0.25366    0.23837   -0.07871
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18545   -0.32014   -0.25186   -0.13971
+ 8   C      1    0.14698    0.25384   -0.23837    0.16039
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0018     2(Si  )   0.0650     3(Si  )   0.0151     4(Si  )   0.1763
-     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1854
+     1(Si  )   0.0789     2(Si  )   0.1233     3(Si  )   0.1079     4(Si  )   0.0944
+     5(C   )   0.1508     6(C   )   0.1703     7(C   )   0.1274     8(C   )   0.1470
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18406E+01 E= 0.68535E-01 (   1.865eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00469   -0.06851
+                            px         pz         py
+ 1   Si     1    0.00000   -0.00000    0.00002   -0.00001
+                            s
+ 2   Si     0    0.16938    0.41156
+                            px         pz         py
+ 2   Si     1    0.00000    0.00000   -0.00001    0.00000
+                            s
+ 3   Si     0    0.00351   -0.05926
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000   -0.00001   -0.00001
+                            s
+ 4   Si     0    0.08054   -0.28379
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00002    0.00001
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18547   -0.29863    0.29080   -0.10830
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.18548    0.29863    0.29080    0.10831
+                            s
+ 7   C      0    0.00000   -0.00000
+                            px         pz         py
+ 7   C      1    0.18546    0.29862   -0.29079   -0.10830
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.18546   -0.29863   -0.29079    0.10830
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0047     2(Si  )   0.1694     3(Si  )   0.0035     4(Si  )   0.0805
+     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15085,46 +15187,46 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18406E+01 E= 0.68535E-01 (   1.865eV)
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18406E+01 E= 0.68534E-01 (   1.865eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00173    0.04154
+ 1   Si     0    0.00039    0.01966
                             px         pz         py
- 1   Si     1    0.00000    0.00001   -0.00002    0.00008
+ 1   Si     1    0.00000   -0.00000   -0.00001   -0.00000
                             s
- 2   Si     0    0.10862   -0.32958
+ 2   Si     0    0.01819   -0.13488
                             px         pz         py
- 2   Si     1    0.00000   -0.00001    0.00001    0.00008
+ 2   Si     1    0.00000    0.00000   -0.00000    0.00001
                             s
- 3   Si     0    0.14029    0.37455
+ 3   Si     0    0.15909    0.39886
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00001    0.00003
+ 3   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.00749   -0.08652
+ 4   Si     0    0.08045   -0.28364
                             px         pz         py
- 4   Si     1    0.00000    0.00001    0.00001   -0.00017
+ 4   Si     1    0.00000    0.00000    0.00001   -0.00001
                             s
- 5   C      0    0.00000    0.00000
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18546   -0.03816   -0.24413    0.35270
+ 5   C      1    0.18547   -0.22377   -0.09767    0.35477
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.18549    0.03809   -0.24418   -0.35272
+ 6   C      1    0.18547    0.22377   -0.09767   -0.35476
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18545    0.03816    0.24413    0.35270
+ 7   C      1    0.18547    0.22377    0.09767    0.35476
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18548   -0.03810    0.24417   -0.35272
+ 8   C      1    0.18547   -0.22377    0.09767   -0.35476
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0017     2(Si  )   0.1086     3(Si  )   0.1403     4(Si  )   0.0075
+     1(Si  )   0.0004     2(Si  )   0.0182     3(Si  )   0.1591     4(Si  )   0.0805
      5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
 
 
@@ -15141,42 +15243,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19009   -0.43599
+ 1   Si     0    0.18851   -0.43418
                             px         pz         py
- 1   Si     1    0.00000   -0.00000   -0.00000   -0.00001
+ 1   Si     1    0.00000   -0.00000   -0.00001    0.00000
                             s
- 2   Si     0    0.01995    0.14125
+ 2   Si     0    0.00602    0.07758
                             px         pz         py
- 2   Si     1    0.00000   -0.00001    0.00002   -0.00009
+ 2   Si     1    0.00000   -0.00000    0.00002   -0.00001
                             s
- 3   Si     0    0.03824    0.19556
+ 3   Si     0    0.03099    0.17604
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00002    0.00002
+ 3   Si     1    0.00000   -0.00000   -0.00001    0.00000
                             s
- 4   Si     0    0.00984    0.09917
+ 4   Si     0    0.03260    0.18056
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00001    0.00006
+ 4   Si     1    0.00000    0.00000   -0.00001    0.00000
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18546   -0.28549   -0.24985   -0.20379
+ 5   C      1    0.18546   -0.21498   -0.30227   -0.21882
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18547    0.28552   -0.24982    0.20381
+ 6   C      1    0.18546    0.21498   -0.30227    0.21882
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18547    0.28549    0.24985   -0.20380
+ 7   C      1    0.18547    0.21499    0.30228   -0.21882
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18548   -0.28553    0.24983    0.20381
+ 8   C      1    0.18547   -0.21499    0.30228    0.21882
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1901     2(Si  )   0.0200     3(Si  )   0.0382     4(Si  )   0.0098
+     1(Si  )   0.1885     2(Si  )   0.0060     3(Si  )   0.0310     4(Si  )   0.0326
      5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
 
 
@@ -15193,43 +15295,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00001
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17323    0.04001   -0.41387    0.01844
+ 1   Si     1    0.17323   -0.14289    0.23805    0.31007
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.17323   -0.03999   -0.41387   -0.01844
+ 2   Si     1    0.17323    0.14289    0.23805   -0.31007
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17323   -0.03999    0.41388    0.01844
+ 3   Si     1    0.17323    0.14289   -0.23805    0.31007
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17323    0.04001    0.41387   -0.01844
+ 4   Si     1    0.17323   -0.14289   -0.23805   -0.31007
                             s
- 5   C      0    0.05599    0.23662
+ 5   C      0    0.07277   -0.26976
                             px         pz         py
- 5   C      1    0.00000   -0.00002    0.00007   -0.00001
+ 5   C      1    0.00000    0.00000   -0.00000   -0.00001
                             s
- 6   C      0    0.09886    0.31442
+ 6   C      0    0.00223   -0.04718
                             px         pz         py
- 6   C      1    0.00000   -0.00001   -0.00009    0.00001
+ 6   C      1    0.00000    0.00000    0.00000   -0.00001
                             s
- 7   C      0    0.06821   -0.26116
+ 7   C      0    0.02047   -0.14307
                             px         pz         py
- 7   C      1    0.00000   -0.00000    0.00005   -0.00000
+ 7   C      1    0.00000   -0.00001   -0.00000    0.00001
                             s
- 8   C      0    0.08403   -0.28987
+ 8   C      0    0.21161    0.46001
                             px         pz         py
- 8   C      1    0.00000   -0.00002   -0.00008    0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00001
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.0560     6(C   )   0.0989     7(C   )   0.0682     8(C   )   0.0840
+     5(C   )   0.0728     6(C   )   0.0022     7(C   )   0.0205     8(C   )   0.2116
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15245,43 +15347,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00000
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17323   -0.41394   -0.04069   -0.01507
+ 1   Si     1    0.17323    0.39059    0.07355    0.12354
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17323    0.41394   -0.04069    0.01507
+ 2   Si     1    0.17323   -0.39059    0.07355   -0.12353
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17323    0.41394    0.04067   -0.01507
+ 3   Si     1    0.17323   -0.39059   -0.07355    0.12353
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17323   -0.41394    0.04066    0.01507
+ 4   Si     1    0.17323    0.39059   -0.07355   -0.12353
                             s
- 5   C      0    0.09777    0.31268
+ 5   C      0    0.15305   -0.39122
                             px         pz         py
- 5   C      1    0.00000   -0.00005    0.00002   -0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00001
                             s
- 6   C      0    0.06683   -0.25852
+ 6   C      0    0.08602    0.29329
                             px         pz         py
- 6   C      1    0.00000    0.00005    0.00001   -0.00000
+ 6   C      1    0.00000   -0.00001    0.00000   -0.00001
                             s
- 7   C      0    0.08562   -0.29261
+ 7   C      0    0.05141    0.22674
                             px         pz         py
- 7   C      1    0.00000   -0.00006    0.00003    0.00001
+ 7   C      1    0.00000    0.00001   -0.00000    0.00000
                             s
- 8   C      0    0.05686    0.23845
+ 8   C      0    0.01659   -0.12882
                             px         pz         py
- 8   C      1    0.00000    0.00004    0.00002    0.00000
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.0978     6(C   )   0.0668     7(C   )   0.0856     8(C   )   0.0569
+     5(C   )   0.1530     6(C   )   0.0860     7(C   )   0.0514     8(C   )   0.0166
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15297,43 +15399,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000   -0.00001
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17323    0.01679   -0.01689   -0.41553
+ 1   Si     1    0.17323   -0.01586   -0.33340    0.24865
                             s
- 2   Si     0    0.00000   -0.00004
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17323   -0.01679   -0.01689    0.41553
+ 2   Si     1    0.17323    0.01586   -0.33340   -0.24865
                             s
- 3   Si     0    0.00000    0.00001
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17323   -0.01679    0.01689   -0.41553
+ 3   Si     1    0.17323    0.01586    0.33340    0.24865
                             s
- 4   Si     0    0.00000    0.00003
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17323    0.01679    0.01689    0.41553
+ 4   Si     1    0.17323   -0.01586    0.33340   -0.24865
                             s
- 5   C      0    0.07655    0.27668
+ 5   C      0    0.00449    0.06698
                             px         pz         py
- 5   C      1    0.00000    0.00003   -0.00005   -0.00001
+ 5   C      1    0.00000   -0.00001    0.00001   -0.00001
                             s
- 6   C      0    0.06462   -0.25420
+ 6   C      0    0.14206    0.37691
                             px         pz         py
- 6   C      1    0.00000   -0.00003   -0.00004   -0.00000
+ 6   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
- 7   C      0    0.07648    0.27655
+ 7   C      0    0.15843   -0.39803
                             px         pz         py
- 7   C      1    0.00000   -0.00003    0.00005   -0.00002
+ 7   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 8   C      0    0.08942   -0.29904
+ 8   C      0    0.00210   -0.04586
                             px         pz         py
- 8   C      1    0.00000    0.00003    0.00004   -0.00003
+ 8   C      1    0.00000   -0.00001   -0.00000    0.00001
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.0766     6(C   )   0.0646     7(C   )   0.0765     8(C   )   0.0894
+     5(C   )   0.0045     6(C   )   0.1421     7(C   )   0.1584     8(C   )   0.0021
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15353,25 +15455,25 @@ NO  ATOM  L  POPULATION
                             px         pz         py
  1   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
- 2   Si     0    0.15188   -0.38972
+ 2   Si     0    0.15189   -0.38972
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00001
+ 2   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
  3   Si     0    0.15189   -0.38972
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 4   Si     0    0.15188   -0.38972
+ 4   Si     0    0.15189   -0.38972
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00001
+ 4   Si     1    0.00000    0.00000   -0.00000   -0.00000
                             s
  5   C      0    0.09811   -0.31323
                             px         pz         py
- 5   C      1    0.00000    0.00000   -0.00000    0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  6   C      0    0.09811   -0.31323
                             px         pz         py
- 6   C      1    0.00000    0.00000    0.00000   -0.00000
+ 6   C      1    0.00000    0.00000    0.00000    0.00000
                             s
  7   C      0    0.09811   -0.31323
                             px         pz         py
@@ -15379,7 +15481,7 @@ NO  ATOM  L  POPULATION
                             s
  8   C      0    0.09811   -0.31323
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00000
 
 
 === DISTRIBUTION ===
@@ -15392,22 +15494,22 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51147    0.34547    1.16599
- 1   Si     DOWN    1.51147    0.34547    1.16599
- 2   Si     UP      1.51148    0.34548    1.16601
- 2   Si     DOWN    1.51148    0.34548    1.16601
+ 1   Si     UP      1.51148    0.34548    1.16600
+ 1   Si     DOWN    1.51148    0.34548    1.16600
+ 2   Si     UP      1.51148    0.34548    1.16600
+ 2   Si     DOWN    1.51148    0.34548    1.16600
  3   Si     UP      1.51148    0.34548    1.16600
  3   Si     DOWN    1.51148    0.34548    1.16600
- 4   Si     UP      1.51149    0.34548    1.16601
- 4   Si     DOWN    1.51149    0.34548    1.16601
+ 4   Si     UP      1.51148    0.34548    1.16600
+ 4   Si     DOWN    1.51148    0.34548    1.16600
  5   C      UP      2.48852    0.32842    2.16010
  5   C      DOWN    2.48852    0.32842    2.16010
  6   C      UP      2.48852    0.32842    2.16010
@@ -15425,7 +15527,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.85%      83.15%       0.00%       0.00% 
   UP       16.85%      83.15%       0.00%       0.00% 
  TOTAL     16.85%      83.15%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -15434,72 +15536,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.822       4.000       1.178
-     2  Si        -2.822       4.000       1.178
-     3  Si        -2.822       4.000       1.178
-     4  Si        -2.822       4.000       1.178
-     5  C         -5.179       4.000      -1.179
-     6  C         -5.178       4.000      -1.178
-     7  C         -5.178       4.000      -1.178
-     8  C         -5.178       4.000      -1.178
+     1  Si        -2.586       4.000       1.414
+     2  Si        -2.586       4.000       1.414
+     3  Si        -2.586       4.000       1.414
+     4  Si        -2.586       4.000       1.414
+     5  C         -5.414       4.000      -1.414
+     6  C         -5.414       4.000      -1.414
+     7  C         -5.414       4.000      -1.414
+     8  C         -5.414       4.000      -1.414
      Total Q     -32.000      32.000       0.000
-
-
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -3.001       7.537      -7.358
-     2  Si         4.000      -2.999       7.535      -7.357
-     3  Si         4.000      -2.999       7.535      -7.357
-     4  Si         4.000      -3.000       7.536      -7.358
-     5  C          4.000       0.713      -0.509      -5.382
-     6  C          4.000       0.720      -0.522      -5.376
-     7  C          4.000       0.718      -0.518      -5.378
-     8  C          4.000       0.718      -0.519      -5.377
+     1  Si         4.000       2.149      -1.371      -3.365
+     2  Si         4.000       2.149      -1.371      -3.365
+     3  Si         4.000       2.149      -1.371      -3.365
+     4  Si         4.000       2.149      -1.371      -3.365
+     5  C          4.000       1.983      -2.339      -5.058
+     6  C          4.000       1.983      -2.339      -5.058
+     7  C          4.000       1.983      -2.339      -5.058
+     8  C          4.000       1.983      -2.339      -5.058
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(   -0.00000   -0.00001   -0.00001 )
-                    (ion)          =(    0.00000    0.00002    0.00002 )
-                    (electronic)   =(   -0.00000   -0.00003   -0.00002 )
-      2 Si   Atomic Electric Field =(    0.00000    0.00005    0.00001 )
-                    (ion)          =(   -0.00001   -0.00013   -0.00002 )
-                    (electronic)   =(    0.00001    0.00018    0.00002 )
-      3 Si   Atomic Electric Field =(   -0.00000    0.00001    0.00000 )
-                    (ion)          =(    0.00001   -0.00002   -0.00000 )
-                    (electronic)   =(   -0.00001    0.00003    0.00000 )
-      4 Si   Atomic Electric Field =(    0.00000   -0.00005   -0.00000 )
-                    (ion)          =(   -0.00000    0.00012    0.00000 )
-                    (electronic)   =(    0.00000   -0.00018   -0.00000 )
-      5 C    Atomic Electric Field =(   -0.00002   -0.00004   -0.00001 )
-                    (ion)          =(    0.00001    0.00002    0.00001 )
-                    (electronic)   =(   -0.00003   -0.00006   -0.00001 )
-      6 C    Atomic Electric Field =(   -0.00000    0.00003   -0.00005 )
-                    (ion)          =(   -0.00000   -0.00002    0.00002 )
-                    (electronic)   =(   -0.00000    0.00005   -0.00007 )
-      7 C    Atomic Electric Field =(    0.00003   -0.00004    0.00001 )
-                    (ion)          =(   -0.00001    0.00002   -0.00001 )
-                    (electronic)   =(    0.00004   -0.00006    0.00002 )
-      8 C    Atomic Electric Field =(   -0.00000    0.00004    0.00005 )
-                    (ion)          =(    0.00000   -0.00002   -0.00002 )
-                    (electronic)   =(   -0.00000    0.00006    0.00007 )
+      1 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00001 )
+                    (ion)          =(    0.00000    0.00000    0.00002 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00003 )
+      2 Si   Atomic Electric Field =(    0.00000    0.00000    0.00001 )
+                    (ion)          =(   -0.00000   -0.00001   -0.00002 )
+                    (electronic)   =(    0.00000    0.00001    0.00003 )
+      3 Si   Atomic Electric Field =(   -0.00000   -0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000   -0.00001 )
+                    (electronic)   =(   -0.00000   -0.00000    0.00001 )
+      4 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(   -0.00000    0.00001    0.00000 )
+                    (electronic)   =(    0.00000   -0.00001   -0.00001 )
+      5 C    Atomic Electric Field =(    0.00000    0.00001    0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(    0.00000    0.00001    0.00000 )
+      6 C    Atomic Electric Field =(   -0.00001   -0.00001   -0.00001 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(   -0.00001   -0.00001   -0.00001 )
+      7 C    Atomic Electric Field =(    0.00001   -0.00001   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00001   -0.00001   -0.00000 )
+      8 C    Atomic Electric Field =(   -0.00000    0.00001    0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(   -0.00000    0.00001   -0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -15507,46 +15609,51 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.478957E+00
-  main loop   :   0.210846E+01
-  epilogue    :   0.286796E+00
-  total       :   0.287422E+01
-  cputime/step:   0.260304E-01       (      81 evalulations,      36 linesearches)
+  prologue    :   0.133147E+00
+  main loop   :   0.478030E+01
+  epilogue    :   0.161204E+00
+  total       :   0.507465E+01
+  cputime/step:   0.600540E-02       (     796 evalulations,     112 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.287587E+01  0.355045E-01       100.0 %
-  i/o time                   :   0.372909E+00  0.460381E-02        13.0 %
-  FFTs                       :   0.241415E-01  0.298043E-03         0.8 %
-  dot products               :   0.104732E+00  0.129298E-02         3.6 %
-  geodesic                   :   0.185097E+00  0.228514E-02         6.4 %
-  ffm_dgemm                  :   0.206212E-01  0.254582E-03         0.7 %
-  fmf_dgemm                  :   0.143207E+00  0.176799E-02         5.0 %
-  m_diagonalize              :   0.343009E-02  0.423468E-04         0.1 %
-  exchange correlation       :   0.592103E-01  0.730991E-03         2.1 %
-  local pseudopotentials     :   0.744820E-03  0.919530E-05         0.0 %
-  non-local pseudopotentials :   0.177737E+00  0.219429E-02         6.2 %
-  hartree potentials         :   0.216858E-02  0.267726E-04         0.1 %
-  ion-ion interaction        :   0.294333E+00  0.363374E-02        10.2 %
-  structure factors          :   0.285214E-01  0.352116E-03         1.0 %
-  phase factors              :   0.209798E-04  0.259010E-06         0.0 %
-  masking and packing        :   0.431960E-01  0.533283E-03         1.5 %
-  queue fft                  :   0.234833E+00  0.289918E-02         8.2 %
-  queue fft (serial)         :   0.160407E+00  0.198033E-02         5.6 %
-  queue fft (message passing):   0.668195E-01  0.824931E-03         2.3 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:35 2013  <<<
+  total time                 :   0.507675E+01  0.637782E-02       100.0 %
+  i/o time                   :   0.126754E+00  0.159239E-03         2.5 %
+  FFTs                       :   0.241692E+00  0.303633E-03         4.8 %
+  dot products               :   0.355890E+00  0.447097E-03         7.0 %
+  geodesic                   :   0.488611E+00  0.613833E-03         9.6 %
+  ffm_dgemm                  :   0.250260E-01  0.314397E-04         0.5 %
+  fmf_dgemm                  :   0.121344E+00  0.152442E-03         2.4 %
+  mmm_dgemm                  :   0.451036E-02  0.566628E-05         0.1 %
+  m_diagonalize              :   0.894905E-02  0.112425E-04         0.2 %
+  exchange correlation       :   0.220913E+00  0.277529E-03         4.4 %
+  local pseudopotentials     :   0.481292E-03  0.604638E-06         0.0 %
+  non-local pseudopotentials :   0.302917E+00  0.380549E-03         6.0 %
+  hartree potentials         :   0.135496E-01  0.170221E-04         0.3 %
+  ion-ion interaction        :   0.698466E-01  0.877470E-04         1.4 %
+  structure factors          :   0.417354E-01  0.524314E-04         0.8 %
+  phase factors              :   0.158990E-04  0.199736E-07         0.0 %
+  masking and packing        :   0.833386E+00  0.104697E-02        16.4 %
+  queue fft                  :   0.301177E+01  0.378362E-02        59.3 %
+  queue fft (serial)         :   0.646051E+00  0.811622E-03        12.7 %
+  queue fft (message passing):   0.233074E+01  0.292807E-02        45.9 %
+  non-local psp FFM          :   0.186802E+00  0.234676E-03         3.7 %
+  non-local psp FMF          :   0.681000E-01  0.855528E-04         1.3 %
+  non-local psp FFM A        :   0.142421E-01  0.178921E-04         0.3 %
+  non-local psp FFM B        :   0.138360E+00  0.173819E-03         2.7 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:52:03 2023  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5     -38.35684102 -1.5D-05  0.00059  0.00026  0.00158  0.00525     27.5
-                                              ok                    
+@    5     -38.35684109 -1.5D-05  0.00042  0.00014  0.00158  0.00525     63.9
+                                     ok       ok                    
 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -15557,13 +15664,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:35 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:52:03 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -15577,18 +15686,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -15604,7 +15706,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -15612,36 +15714,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.175   0.000  -0.000 >
-                  a2=<   0.000   8.175  -0.000 >
-                  a3=<  -0.000  -0.000   8.175 >
-      reciprocal: b1=<   0.769  -0.000   0.000 >
-                  b2=<  -0.000   0.769   0.000 >
-                  b3=<   0.000   0.000   0.769 >
+      lattice:    a1=<   8.175   0.000   0.000 >
+                  a2=<   0.000   8.175   0.000 >
+                  a3=<   0.000   0.000   8.175 >
+      reciprocal: b1=<   0.769  -0.000  -0.000 >
+                  b2=<  -0.000   0.769  -0.000 >
+                  b3=<  -0.000  -0.000   0.769 >
       lattice:    a=       8.175 b=      8.175 c=       8.175
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       546.4
 
-      density cutoff= 18.901  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.901  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.60  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.901  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.901  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.60  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.07145125)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -15652,124 +15754,120 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:35 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:52:03 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835684154E+02   -0.28158E-08    0.50046E-07
-      20   -0.3835684155E+02   -0.94460E-09    0.28345E-09
+      10   -0.3835684156E+02    0.00000E+00    0.23486E-07
+      20   -0.3835684156E+02    0.35527E-14    0.62792E-29
+  *** energy going up. iteration not terminated
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:35 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:52:03 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835684155E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.5055623635E+01 (    0.31598E+00/electron)
- hartree   energy    :   0.5026386109E+01 (    0.31415E+00/electron)
- exc-corr  energy    :  -0.1232229036E+02 (   -0.77014E+00/electron)
- ion-ion   energy    :  -0.4217114520E+02 (   -0.52714E+01/ion)
+ total     energy    :  -0.3835684156E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.5055552887E+01 (    0.31597E+00/electron)
+ hartree   energy    :   0.5026297484E+01 (    0.31414E+00/electron)
+ exc-corr  energy    :  -0.1232227975E+02 (   -0.77014E+00/electron)
+ ion-ion   energy    :  -0.4217115961E+02 (   -0.52714E+01/ion)
 
- kinetic (planewave) :   0.2431834156E+02 (    0.15199E+01/electron)
- V_local (planewave) :  -0.1580279142E+02 (   -0.98767E+00/electron)
- V_nl    (planewave) :   0.2594657758E+01 (    0.16217E+00/electron)
- V_Coul  (planewave) :   0.1005277222E+02 (    0.62830E+00/electron)
- V_xc.   (planewave) :  -0.1610735648E+02 (   -0.10067E+01/electron)
- Virial Coefficient  :  -0.7921065619E+00
+ kinetic (planewave) :   0.2431800033E+02 (    0.15199E+01/electron)
+ V_local (planewave) :  -0.1580257019E+02 (   -0.98766E+00/electron)
+ V_nl    (planewave) :   0.2594870169E+01 (    0.16218E+00/electron)
+ V_Coul  (planewave) :   0.1005259497E+02 (    0.62829E+00/electron)
+ V_xc.   (planewave) :  -0.1610734240E+02 (   -0.10067E+01/electron)
+ Virial Coefficient  :  -0.7921065541E+00
 
  orbital energies:
-     0.3690478E+00 (  10.042eV)
-     0.3690476E+00 (  10.042eV)
-     0.3690475E+00 (  10.042eV)
-     0.2440802E+00 (   6.642eV)
-     0.2440781E+00 (   6.642eV)
-     0.2440743E+00 (   6.642eV)
-     0.2440728E+00 (   6.642eV)
-     0.2440686E+00 (   6.641eV)
-     0.2440666E+00 (   6.641eV)
-     0.6858854E-01 (   1.866eV)
-     0.6858823E-01 (   1.866eV)
-     0.6858760E-01 (   1.866eV)
-    -0.1295923E-01 (  -0.353eV)
-    -0.1295924E-01 (  -0.353eV)
-    -0.1295924E-01 (  -0.353eV)
-    -0.2106583E+00 (  -5.732eV)
+     0.3690436E+00 (  10.042eV)
+     0.3690435E+00 (  10.042eV)
+     0.3690430E+00 (  10.042eV)
+     0.2440721E+00 (   6.642eV)
+     0.2440719E+00 (   6.642eV)
+     0.2440715E+00 (   6.642eV)
+     0.2440715E+00 (   6.642eV)
+     0.2440711E+00 (   6.642eV)
+     0.2440707E+00 (   6.642eV)
+     0.6858841E-01 (   1.866eV)
+     0.6858831E-01 (   1.866eV)
+     0.6858830E-01 (   1.866eV)
+    -0.1296257E-01 (  -0.353eV)
+    -0.1296270E-01 (  -0.353eV)
+    -0.1296295E-01 (  -0.353eV)
+    -0.2106594E+00 (  -5.732eV)
 
- Total PSPW energy   :  -0.3835684155E+02
+ Total PSPW energy     :  -0.3835684156E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0000,   -0.0000 )
-spin down   (   -0.0000,   -0.0000,   -0.0000 )
-     total  (   -0.0000,   -0.0000,   -0.0000 )
-ionic       (   -0.0000,   -0.0000,    0.0000 )
-crystal     (   -0.0000,   -0.0000,    0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0001,    0.0001 ) au
-|mu| =     0.0002 au,       0.0005 Debye
+spin up     (   -0.0000,    0.0000,   -0.0000 )
+spin down   (   -0.0000,    0.0000,   -0.0000 )
+     total  (   -0.0000,    0.0000,   -0.0000 )
+ionic       (   -0.0000,   -1.0219,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.0001,    0.0001 ) au
-|mu| =     0.0002 au,       0.0005 Debye
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+mu   =  (    0.0000,  -32.7005,    0.0001 ) au
+|mu| =    32.7005 au,      83.1117 Debye
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:52                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si           -2.163047     -2.163033     -2.163036
-Si           -0.000005     -0.000088      2.163037
-Si            0.000005      2.163032     -0.000001
-Si            2.163047      0.000087      0.000001
-C            -1.081594     -1.081532     -1.081420
-C             1.081442      1.081523     -1.081652
-C             1.081616     -1.081552      1.081435
-C            -1.081465      1.081557      1.081639
+ 
+                        8
+ 
+Si           -2.163047     -2.163048     -2.163040
+Si           -0.000001     -0.000003      2.163039
+Si            0.000000     -2.163047     -0.000003
+Si            2.163046      0.000004      0.000002
+C            -1.081522     -1.081513     -1.081520
+C             1.081514      1.081515     -1.081530
+C             1.081533     -1.081534      1.081521
+C            -1.081527      1.081534      1.081524
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -15781,99 +15879,47 @@ C            -1.081465      1.081557      1.081639
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   1***  SPIN=BOTH    SUM= 0.69601E+00 E= 0.36905E+00 (  10.042eV)
+*** ORBITAL=   1***  SPIN=BOTH    SUM= 0.69601E+00 E= 0.36904E+00 (  10.042eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01316    0.08032   -0.06836    0.04512
+ 1   Si     1    0.01316   -0.08332   -0.01894   -0.07654
                             s
- 2   Si     0    0.00000   -0.00001
+ 2   Si     0    0.00000    0.00001
                             px         pz         py
- 2   Si     1    0.01312    0.08001   -0.06843    0.04516
+ 2   Si     1    0.01317   -0.08336   -0.01894   -0.07656
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01316    0.07997   -0.06875    0.04511
+ 3   Si     1    0.01317   -0.08336   -0.01893   -0.07653
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01321    0.08029   -0.06869    0.04517
+ 4   Si     1    0.01316   -0.08332   -0.01893   -0.07657
                             s
- 5   C      0    0.00000    0.00006
+ 5   C      0    0.00000    0.00001
                             px         pz         py
- 5   C      1    0.23687   -0.34000    0.29084   -0.19152
+ 5   C      1    0.23684    0.35350    0.08032    0.32470
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000   -0.00001
                             px         pz         py
- 6   C      1    0.23683   -0.33996    0.29084   -0.19148
+ 6   C      1    0.23683    0.35349    0.08032    0.32469
                             s
- 7   C      0    0.00000   -0.00008
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.23681   -0.33997    0.29081   -0.19146
+ 7   C      1    0.23683    0.35349    0.08032    0.32470
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23684   -0.34000    0.29080   -0.19151
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0132     2(Si  )   0.0131     3(Si  )   0.0132     4(Si  )   0.0132
-     5(C   )   0.2369     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   2***  SPIN=BOTH    SUM= 0.69601E+00 E= 0.36905E+00 (  10.042eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00001
-                            px         pz         py
- 1   Si     1    0.01315   -0.00249    0.06119    0.09696
-                            s
- 2   Si     0    0.00000   -0.00003
-                            px         pz         py
- 2   Si     1    0.01317   -0.00212    0.06119    0.09705
-                            s
- 3   Si     0    0.00000   -0.00001
-                            px         pz         py
- 3   Si     1    0.01316   -0.00208    0.06121    0.09697
-                            s
- 4   Si     0    0.00000    0.00003
-                            px         pz         py
- 4   Si     1    0.01317   -0.00246    0.06121    0.09705
-                            s
- 5   C      0    0.00000   -0.00006
-                            px         pz         py
- 5   C      1    0.23681    0.00965   -0.25959   -0.41150
-                            s
- 6   C      0    0.00000    0.00005
-                            px         pz         py
- 6   C      1    0.23681    0.00976   -0.25958   -0.41150
-                            s
- 7   C      0    0.00000    0.00003
-                            px         pz         py
- 7   C      1    0.23687    0.00975   -0.25966   -0.41153
-                            s
- 8   C      0    0.00000   -0.00001
-                            px         pz         py
- 8   C      1    0.23686    0.00964   -0.25965   -0.41152
+ 8   C      1    0.23684    0.35350    0.08032    0.32469
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
-     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2369     8(C   )   0.2369
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15885,47 +15931,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   3***  SPIN=BOTH    SUM= 0.69601E+00 E= 0.36905E+00 (  10.042eV)
+*** ORBITAL=   2***  SPIN=BOTH    SUM= 0.69601E+00 E= 0.36904E+00 (  10.042eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00001
                             px         pz         py
- 1   Si     1    0.01315    0.08185    0.06883   -0.04140
+ 1   Si     1    0.01317    0.05905   -0.08883   -0.04229
                             s
  2   Si     0    0.00000    0.00001
                             px         pz         py
- 2   Si     1    0.01320    0.08221    0.06877   -0.04138
+ 2   Si     1    0.01316    0.05902   -0.08883   -0.04229
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.01317    0.08224    0.06851   -0.04141
+ 3   Si     1    0.01316    0.05901   -0.08884   -0.04230
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01312    0.08191    0.06858   -0.04137
+ 4   Si     1    0.01317    0.05905   -0.08884   -0.04228
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.23683   -0.34805   -0.29131    0.17556
+ 5   C      1    0.23683   -0.25037    0.37678    0.17939
                             s
- 6   C      0    0.00000    0.00006
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.23687   -0.34809   -0.29132    0.17561
+ 6   C      1    0.23684   -0.25039    0.37678    0.17938
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000   -0.00001
                             px         pz         py
- 7   C      1    0.23684   -0.34809   -0.29128    0.17557
+ 7   C      1    0.23685   -0.25039    0.37679    0.17939
                             s
- 8   C      0    0.00000   -0.00006
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.23682   -0.34806   -0.29130    0.17555
+ 8   C      1    0.23683   -0.25037    0.37678    0.17938
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0131
-     5(C   )   0.2368     6(C   )   0.2369     7(C   )   0.2368     8(C   )   0.2368
+     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15937,47 +15983,47 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24408E+00 (   6.642eV)
+*** ORBITAL=   3***  SPIN=BOTH    SUM= 0.69601E+00 E= 0.36904E+00 (  10.042eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00001
                             px         pz         py
- 1   Si     1    0.09365   -0.23059   -0.20070   -0.01399
+ 1   Si     1    0.01317   -0.05229   -0.07011    0.07427
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000    0.00001
                             px         pz         py
- 2   Si     1    0.08772   -0.21713    0.20068    0.01731
+ 2   Si     1    0.01316   -0.05227   -0.07011    0.07426
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.10851    0.21709   -0.24735    0.01398
+ 3   Si     1    0.01316   -0.05227   -0.07010    0.07428
                             s
  4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.11466    0.23062    0.24733   -0.01730
+ 4   Si     1    0.01316   -0.05230   -0.07010    0.07425
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.13271    0.26978    0.02718    0.24329
+ 5   C      1    0.23684    0.22179    0.29735   -0.31501
                             s
- 6   C      0    0.00000   -0.00002
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.16564   -0.27380   -0.02715    0.29990
+ 6   C      1    0.23684    0.22178    0.29735   -0.31502
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000    0.00001
                             px         pz         py
- 7   C      1    0.13428    0.27380   -0.01078   -0.24330
+ 7   C      1    0.23683    0.22178    0.29735   -0.31501
                             s
- 8   C      0    0.00000    0.00002
+ 8   C      0    0.00000   -0.00001
                             px         pz         py
- 8   C      1    0.16283   -0.26977    0.01081   -0.29990
+ 8   C      1    0.23684    0.22179    0.29735   -0.31501
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0936     2(Si  )   0.0877     3(Si  )   0.1085     4(Si  )   0.1147
-     5(C   )   0.1327     6(C   )   0.1656     7(C   )   0.1343     8(C   )   0.1628
+     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -15989,47 +16035,99 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24408E+00 (   6.642eV)
+*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24407E+00 (   6.642eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.09390    0.20341   -0.22868    0.01528
+ 1   Si     1    0.14917   -0.26447    0.03604   -0.27915
                             s
- 2   Si     0    0.00000    0.00000
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.11458   -0.24798    0.22873    0.02766
+ 2   Si     1    0.05440    0.15293   -0.03604   -0.17238
                             s
- 3   Si     0    0.00000   -0.00000
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.10782    0.24801    0.21466   -0.01528
+ 3   Si     1    0.10131   -0.15292    0.00042    0.27915
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.08823   -0.20338   -0.21472   -0.02766
+ 4   Si     1    0.09966    0.26446   -0.00041    0.17239
                             s
- 5   C      0    0.00000    0.00002
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15886   -0.01757   -0.26631    0.29603
+ 5   C      1    0.16663    0.25180    0.31797    0.04605
                             s
- 6   C      0    0.00000    0.00002
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.13064   -0.03457    0.26632   -0.24191
+ 6   C      1    0.19670    0.29602   -0.31797    0.08927
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.16798    0.03453   -0.28134   -0.29603
+ 7   C      1    0.12526   -0.29602    0.18844   -0.04605
                             s
- 8   C      0    0.00000   -0.00003
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.13798    0.01753    0.28134    0.24192
+ 8   C      1    0.10688   -0.25180   -0.18844   -0.08927
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0939     2(Si  )   0.1146     3(Si  )   0.1078     4(Si  )   0.0882
-     5(C   )   0.1589     6(C   )   0.1306     7(C   )   0.1680     8(C   )   0.1380
+     1(Si  )   0.1492     2(Si  )   0.0544     3(Si  )   0.1013     4(Si  )   0.0997
+     5(C   )   0.1666     6(C   )   0.1967     7(C   )   0.1253     8(C   )   0.1069
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24407E+00 (   6.642eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.10369    0.13685    0.24832    0.15262
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.15737    0.24776   -0.24832   -0.18527
+                            s
+ 3   Si     0    0.00000    0.00000
+                            px         pz         py
+ 3   Si     1    0.08755   -0.24776    0.05360   -0.15261
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.05593   -0.13686   -0.05360    0.18526
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.16915   -0.16335   -0.13770   -0.35144
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.07342    0.20296    0.13769   -0.11520
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.23882   -0.20296    0.27225    0.35144
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.11407    0.16335   -0.27224    0.11520
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1037     2(Si  )   0.1574     3(Si  )   0.0875     4(Si  )   0.0559
+     5(C   )   0.1692     6(C   )   0.0734     7(C   )   0.2388     8(C   )   0.1141
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -16047,41 +16145,41 @@ NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.00395    0.00979    0.06089    0.01219
+ 1   Si     1    0.00980   -0.04574    0.00155    0.08777
                             s
- 2   Si     0    0.00000    0.00005
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.20173   -0.01255   -0.06089    0.44482
+ 2   Si     1    0.00307    0.02809   -0.00155   -0.04775
                             s
- 3   Si     0    0.00000    0.00001
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.00060    0.01254   -0.01709   -0.01219
+ 3   Si     1    0.19789   -0.02810   -0.43520   -0.08776
                             s
- 4   Si     0    0.00000    0.00005
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.19825   -0.00979    0.01709   -0.44482
+ 4   Si     1    0.19377    0.04574    0.43520    0.04775
                             s
- 5   C      0    0.00000   -0.00002
+ 5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.15633   -0.30380    0.24889   -0.04567
+ 5   C      1    0.12306    0.23879   -0.03741   -0.25424
                             s
- 6   C      0    0.00000   -0.00003
+ 6   C      0    0.00000   -0.00000
                             px         pz         py
- 6   C      1    0.12718   -0.25067   -0.24890    0.04901
+ 6   C      1    0.15995   -0.28734    0.03741    0.27565
                             s
- 7   C      0    0.00000   -0.00002
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.14109    0.25067   -0.27600    0.04560
+ 7   C      1    0.16333    0.28734    0.12700    0.25424
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.17087    0.30380    0.27600   -0.04894
+ 8   C      1    0.14913   -0.23879   -0.12700   -0.27565
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0040     2(Si  )   0.2017     3(Si  )   0.0006     4(Si  )   0.1983
-     5(C   )   0.1563     6(C   )   0.1272     7(C   )   0.1411     8(C   )   0.1709
+     1(Si  )   0.0098     2(Si  )   0.0031     3(Si  )   0.1979     4(Si  )   0.1938
+     5(C   )   0.1231     6(C   )   0.1599     7(C   )   0.1633     8(C   )   0.1491
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -16097,147 +16195,43 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00001
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.19729   -0.04188   -0.01657   -0.44188
+ 1   Si     1    0.12818   -0.10256    0.33943   -0.04948
                             s
  2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.00079    0.01359    0.01655    0.01825
+ 2   Si     1    0.18838   -0.04739   -0.33944    0.26631
                             s
- 3   Si     0    0.00000    0.00001
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.19990   -0.01357    0.06683    0.44187
+ 3   Si     1    0.00561    0.04739   -0.03027    0.04947
                             s
- 4   Si     0    0.00000    0.00000
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.00655    0.04188   -0.06682   -0.01825
+ 4   Si     1    0.08236    0.10256    0.03027   -0.26631
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.15372    0.22649    0.31277    0.06776
+ 5   C      1    0.17023   -0.31909    0.22503   -0.13331
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18158    0.28747   -0.31277   -0.03342
+ 6   C      1    0.15315    0.05601   -0.22504    0.31523
                             s
  7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.14749   -0.28748   -0.24548   -0.06775
-                            s
- 8   C      0    0.00000   -0.00001
-                            px         pz         py
- 8   C      1    0.11268   -0.22650    0.24548    0.03342
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1973     2(Si  )   0.0008     3(Si  )   0.1999     4(Si  )   0.0066
-     5(C   )   0.1537     6(C   )   0.1816     7(C   )   0.1475     8(C   )   0.1127
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24407E+00 (   6.641eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.11017   -0.24695   -0.20924    0.07349
-                            s
- 2   Si     0    0.00000    0.00001
-                            px         pz         py
- 2   Si     1    0.08446    0.19637    0.20918    0.04631
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.09537   -0.19634    0.22676   -0.07348
-                            s
- 4   Si     0    0.00000    0.00001
-                            px         pz         py
- 4   Si     1    0.11453    0.24697   -0.22670   -0.04631
-                            s
- 5   C      0    0.00000   -0.00002
-                            px         pz         py
- 5   C      1    0.15778   -0.08331    0.25245    0.29515
-                            s
- 6   C      0    0.00000   -0.00002
-                            px         pz         py
- 6   C      1    0.12222   -0.06206   -0.25244   -0.23375
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.17243    0.06203    0.28542   -0.29516
-                            s
- 8   C      0    0.00000    0.00001
-                            px         pz         py
- 8   C      1    0.14304    0.08328   -0.28542    0.23376
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1102     2(Si  )   0.0845     3(Si  )   0.0954     4(Si  )   0.1145
-     5(C   )   0.1578     6(C   )   0.1222     7(C   )   0.1724     8(C   )   0.1430
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24407E+00 (   6.641eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.10785    0.21187   -0.24886   -0.03215
-                            s
- 2   Si     0    0.00000    0.00001
-                            px         pz         py
- 2   Si     1    0.11751    0.23392    0.24887    0.02931
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.09460   -0.23396   -0.19705    0.03216
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.08456   -0.21181    0.19707   -0.02931
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.13380    0.27223    0.05069   -0.23900
-                            s
- 6   C      0    0.00000   -0.00002
-                            px         pz         py
- 6   C      1    0.16593   -0.26879   -0.05070   -0.30185
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.12994    0.26879   -0.02389    0.23900
+ 7   C      1    0.04590   -0.05601   -0.15809    0.13330
                             s
  8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.16580   -0.27224    0.02387    0.30185
+ 8   C      1    0.22618    0.31909    0.15810   -0.31523
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1079     2(Si  )   0.1175     3(Si  )   0.0946     4(Si  )   0.0846
-     5(C   )   0.1338     6(C   )   0.1659     7(C   )   0.1299     8(C   )   0.1658
+     1(Si  )   0.1282     2(Si  )   0.1884     3(Si  )   0.0056     4(Si  )   0.0824
+     5(C   )   0.1702     6(C   )   0.1532     7(C   )   0.0459     8(C   )   0.2262
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -16249,46 +16243,150 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18406E+01 E= 0.68589E-01 (   1.866eV)
+*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24407E+00 (   6.642eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00171   -0.04138
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.00000    0.00000   -0.00001    0.00009
+ 1   Si     1    0.04842   -0.13617    0.12299    0.12145
                             s
- 2   Si     0    0.06567   -0.25626
+ 2   Si     0    0.00000   -0.00000
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00001   -0.00009
+ 2   Si     1    0.16693   -0.30957   -0.12299   -0.23658
                             s
- 3   Si     0    0.01482   -0.12173
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.00000   -0.00001    0.00000    0.00010
+ 3   Si     1    0.11263    0.30956    0.04521   -0.12146
                             s
- 4   Si     0    0.17587    0.41937
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.00000    0.00000    0.00000   -0.00004
+ 4   Si     1    0.07656    0.13616   -0.04522    0.23659
                             s
- 5   C      0    0.00000   -0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18550    0.32046   -0.25234   -0.13830
+ 5   C      1    0.15479   -0.03220   -0.32239    0.22321
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18547   -0.32044   -0.25233    0.13826
+ 6   C      1    0.23433    0.17188    0.32239    0.31757
                             s
- 7   C      0    0.00000   -0.00001
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18549   -0.32046    0.25234   -0.13830
+ 7   C      1    0.09191   -0.17188    0.11201   -0.22321
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18547    0.32044    0.25233    0.13826
+ 8   C      1    0.11444    0.03220   -0.11201   -0.31757
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0017     2(Si  )   0.0657     3(Si  )   0.0148     4(Si  )   0.1759
+     1(Si  )   0.0484     2(Si  )   0.1669     3(Si  )   0.1126     4(Si  )   0.0766
+     5(C   )   0.1548     6(C   )   0.2343     7(C   )   0.0919     8(C   )   0.1144
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13381E+01 E= 0.24407E+00 (   6.642eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.16755    0.28713    0.09465   -0.27595
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.03664   -0.13649   -0.09465   -0.09515
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.10181    0.13649   -0.08386    0.27595
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.09853   -0.28713    0.08386    0.09514
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.10934    0.21857   -0.14730   -0.19967
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.07565    0.23166    0.14730    0.01691
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.22798   -0.23166   -0.36666    0.19967
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18250   -0.21858    0.36666   -0.01691
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1675     2(Si  )   0.0366     3(Si  )   0.1018     4(Si  )   0.0985
+     5(C   )   0.1093     6(C   )   0.0756     7(C   )   0.2280     8(C   )   0.1825
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18406E+01 E= 0.68588E-01 (   1.866eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.09149   -0.30247
+                            px         pz         py
+ 1   Si     1    0.00000   -0.00000    0.00001   -0.00000
+                            s
+ 2   Si     0    0.10900    0.33015
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000    0.00001    0.00000
+                            s
+ 3   Si     0    0.02412    0.15530
+                            px         pz         py
+ 3   Si     1    0.00000   -0.00000   -0.00001   -0.00000
+                            s
+ 4   Si     0    0.03348   -0.18298
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00001    0.00000
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18548   -0.41154    0.02347   -0.12476
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18548    0.41154    0.02347    0.12476
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.18548    0.41154   -0.02346   -0.12476
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.18548   -0.41154   -0.02346    0.12476
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0915     2(Si  )   0.1090     3(Si  )   0.0241     4(Si  )   0.0335
      5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
 
 
@@ -16305,42 +16403,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00169   -0.04114
+ 1   Si     0    0.01922    0.13865
                             px         pz         py
- 1   Si     1    0.00000   -0.00001    0.00001   -0.00005
+ 1   Si     1    0.00000   -0.00000   -0.00001   -0.00000
                             s
- 2   Si     0    0.10792    0.32852
+ 2   Si     0    0.03775   -0.19430
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00000   -0.00004
+ 2   Si     1    0.00000   -0.00000   -0.00001    0.00000
                             s
- 3   Si     0    0.14075   -0.37517
+ 3   Si     0    0.11813    0.34370
                             px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00001   -0.00003
+ 3   Si     1    0.00000    0.00000    0.00001   -0.00000
                             s
- 4   Si     0    0.00771    0.08779
+ 4   Si     0    0.08298   -0.28806
                             px         pz         py
- 4   Si     1    0.00000   -0.00001   -0.00001    0.00010
+ 4   Si     1    0.00000   -0.00000    0.00001   -0.00000
                             s
  5   C      0    0.00000    0.00000
                             px         pz         py
- 5   C      1    0.18547    0.03957    0.24362   -0.35293
+ 5   C      1    0.18548   -0.12666   -0.04717    0.40892
                             s
- 6   C      0    0.00000   -0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18549   -0.03953    0.24365    0.35294
+ 6   C      1    0.18548    0.12666   -0.04717   -0.40892
                             s
- 7   C      0    0.00000    0.00000
+ 7   C      0    0.00000   -0.00000
                             px         pz         py
- 7   C      1    0.18547   -0.03957   -0.24362   -0.35292
+ 7   C      1    0.18548    0.12666    0.04717    0.40892
                             s
- 8   C      0    0.00000   -0.00001
+ 8   C      0    0.00000   -0.00000
                             px         pz         py
- 8   C      1    0.18549    0.03953   -0.24365    0.35294
+ 8   C      1    0.18548   -0.12666    0.04717   -0.40892
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0017     2(Si  )   0.1079     3(Si  )   0.1408     4(Si  )   0.0077
+     1(Si  )   0.0192     2(Si  )   0.0378     3(Si  )   0.1181     4(Si  )   0.0830
      5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
 
 
@@ -16357,42 +16455,42 @@ NO  ATOM  L  POPULATION
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.19015    0.43606
+ 1   Si     0    0.08285   -0.28784
                             px         pz         py
- 1   Si     1    0.00000   -0.00000   -0.00000    0.00000
+ 1   Si     1    0.00000    0.00000   -0.00001    0.00000
                             s
- 2   Si     0    0.01996   -0.14128
+ 2   Si     0    0.04681   -0.21636
                             px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00001    0.00005
+ 2   Si     1    0.00000   -0.00000    0.00001   -0.00000
                             s
- 3   Si     0    0.03799   -0.19490
+ 3   Si     0    0.05131    0.22653
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00001   -0.00001
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 4   Si     0    0.00998   -0.09988
+ 4   Si     0    0.07710    0.27768
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00001   -0.00003
+ 4   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
- 5   C      0    0.00000    0.00001
+ 5   C      0    0.00000   -0.00000
                             px         pz         py
- 5   C      1    0.18547    0.28500    0.24991    0.20444
+ 5   C      1    0.18548   -0.00861   -0.42744   -0.05198
                             s
- 6   C      0    0.00000    0.00001
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.18548   -0.28502    0.24989   -0.20445
+ 6   C      1    0.18548    0.00861   -0.42744    0.05198
                             s
- 7   C      0    0.00000    0.00001
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.18548   -0.28500   -0.24992    0.20445
+ 7   C      1    0.18548    0.00862    0.42744   -0.05198
                             s
- 8   C      0    0.00000    0.00001
+ 8   C      0    0.00000    0.00000
                             px         pz         py
- 8   C      1    0.18549    0.28502   -0.24990   -0.20446
+ 8   C      1    0.18548   -0.00862    0.42744    0.05198
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1901     2(Si  )   0.0200     3(Si  )   0.0380     4(Si  )   0.0100
+     1(Si  )   0.0829     2(Si  )   0.0468     3(Si  )   0.0513     4(Si  )   0.0771
      5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
 
 
@@ -16405,157 +16503,157 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25572E+01 E=-0.12959E-01 (  -0.353eV)
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25571E+01 E=-0.12963E-01 (  -0.353eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.17324   -0.13720   -0.39133    0.03571
+ 1   Si     1    0.17324   -0.29011   -0.16089   -0.25137
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17324    0.13721   -0.39133   -0.03571
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.17324    0.13722    0.39133    0.03571
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.17324   -0.13721    0.39133   -0.03571
-                            s
- 5   C      0    0.10762    0.32805
-                            px         pz         py
- 5   C      1    0.00000   -0.00002    0.00004   -0.00001
-                            s
- 6   C      0    0.03722    0.19293
-                            px         pz         py
- 6   C      1    0.00000    0.00001   -0.00004    0.00001
-                            s
- 7   C      0    0.14107   -0.37559
-                            px         pz         py
- 7   C      1    0.00000   -0.00001    0.00003    0.00000
-                            s
- 8   C      0    0.02114   -0.14538
-                            px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00004    0.00000
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.1076     6(C   )   0.0372     7(C   )   0.1411     8(C   )   0.0211
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3070    0.6930    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25572E+01 E=-0.12959E-01 (  -0.353eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.17324   -0.38284    0.12459   -0.10560
-                            s
- 2   Si     0    0.00000   -0.00001
-                            px         pz         py
- 2   Si     1    0.17324    0.38284    0.12459    0.10560
+ 2   Si     1    0.17324    0.29011   -0.16089    0.25137
                             s
  3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17324    0.38284   -0.12460   -0.10560
+ 3   Si     1    0.17324    0.29011    0.16089   -0.25137
                             s
- 4   Si     0    0.00000    0.00001
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17324   -0.38284   -0.12460    0.10560
+ 4   Si     1    0.17324   -0.29011    0.16089    0.25137
                             s
- 5   C      0    0.05866    0.24219
+ 5   C      0    0.21860    0.46754
                             px         pz         py
- 5   C      1    0.00000   -0.00001   -0.00002    0.00000
+ 5   C      1    0.00000   -0.00000   -0.00000    0.00000
                             s
- 6   C      0    0.16652   -0.40806
+ 6   C      0    0.06418   -0.25335
                             px         pz         py
- 6   C      1    0.00000    0.00002    0.00002   -0.00001
+ 6   C      1    0.00000    0.00000   -0.00000    0.00000
                             s
- 7   C      0    0.01032   -0.10161
+ 7   C      0    0.01766   -0.13288
                             px         pz         py
- 7   C      1    0.00000   -0.00004    0.00001    0.00000
+ 7   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 8   C      0    0.07155    0.26748
+ 8   C      0    0.00661   -0.08131
                             px         pz         py
- 8   C      1    0.00000    0.00003    0.00004   -0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.0587     6(C   )   0.1665     7(C   )   0.0103     8(C   )   0.0715
+     5(C   )   0.2186     6(C   )   0.0642     7(C   )   0.0177     8(C   )   0.0066
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
 
       s         p         d         f
-    0.3070    0.6930    0.0000    0.0000
+    0.3071    0.6929    0.0000    0.0000
 
 
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25572E+01 E=-0.12959E-01 (  -0.353eV)
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25571E+01 E=-0.12963E-01 (  -0.353eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00001
+ 1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17324   -0.08859    0.06766    0.40101
+ 1   Si     1    0.17324   -0.00506    0.35316   -0.22020
                             s
- 2   Si     0    0.00000    0.00003
+ 2   Si     0    0.00000   -0.00001
                             px         pz         py
- 2   Si     1    0.17324    0.08859    0.06766   -0.40102
+ 2   Si     1    0.17324    0.00506    0.35316    0.22020
                             s
- 3   Si     0    0.00000   -0.00001
+ 3   Si     0    0.00000    0.00000
                             px         pz         py
- 3   Si     1    0.17324    0.08859   -0.06766    0.40101
+ 3   Si     1    0.17324    0.00506   -0.35316   -0.22020
                             s
- 4   Si     0    0.00000   -0.00003
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17324   -0.08859   -0.06766   -0.40102
+ 4   Si     1    0.17324   -0.00506   -0.35316    0.22020
                             s
- 5   C      0    0.06401   -0.25300
+ 5   C      0    0.00725   -0.08514
                             px         pz         py
- 5   C      1    0.00000   -0.00003    0.00003    0.00001
+ 5   C      1    0.00000    0.00000   -0.00000    0.00001
                             s
- 6   C      0    0.02655    0.16293
+ 6   C      0    0.14825   -0.38503
                             px         pz         py
- 6   C      1    0.00000    0.00003    0.00004    0.00000
+ 6   C      1    0.00000   -0.00000    0.00000   -0.00000
                             s
- 7   C      0    0.07889   -0.28087
+ 7   C      0    0.14311    0.37830
                             px         pz         py
- 7   C      1    0.00000    0.00002   -0.00004    0.00001
+ 7   C      1    0.00000   -0.00000    0.00000    0.00000
                             s
- 8   C      0    0.13760    0.37094
+ 8   C      0    0.00844    0.09187
                             px         pz         py
- 8   C      1    0.00000   -0.00002   -0.00002    0.00002
+ 8   C      1    0.00000    0.00000    0.00000   -0.00001
 
 
 === DISTRIBUTION ===
 
      1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
-     5(C   )   0.0640     6(C   )   0.0265     7(C   )   0.0789     8(C   )   0.1376
+     5(C   )   0.0072     6(C   )   0.1483     7(C   )   0.1431     8(C   )   0.0084
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
 
       s         p         d         f
-    0.3070    0.6930    0.0000    0.0000
+    0.3071    0.6929    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25571E+01 E=-0.12963E-01 (  -0.353eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17324   -0.29841    0.15043    0.24811
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.17324    0.29841    0.15043   -0.24811
+                            s
+ 3   Si     0    0.00000    0.00000
+                            px         pz         py
+ 3   Si     1    0.17324    0.29841   -0.15043    0.24811
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17324   -0.29841   -0.15043   -0.24811
+                            s
+ 5   C      0    0.00444   -0.06665
+                            px         pz         py
+ 5   C      1    0.00000    0.00000    0.00000   -0.00000
+                            s
+ 6   C      0    0.01785   -0.13362
+                            px         pz         py
+ 6   C      1    0.00000    0.00000    0.00000   -0.00000
+                            s
+ 7   C      0    0.06952   -0.26367
+                            px         pz         py
+ 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+                            s
+ 8   C      0    0.21524    0.46394
+                            px         pz         py
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00000
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1732     2(Si  )   0.1732     3(Si  )   0.1732     4(Si  )   0.1732
+     5(C   )   0.0044     6(C   )   0.0179     7(C   )   0.0695     8(C   )   0.2152
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3071    0.6929    0.0000    0.0000
 
 
 ------------------------------------------------------------------------------
@@ -16571,15 +16669,15 @@ NO  ATOM  L  POPULATION
                             s
  2   Si     0    0.15189   -0.38973
                             px         pz         py
- 2   Si     1    0.00000    0.00000    0.00000    0.00001
+ 2   Si     1    0.00000    0.00000    0.00000    0.00000
                             s
  3   Si     0    0.15189   -0.38973
                             px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00000    0.00000
+ 3   Si     1    0.00000   -0.00000    0.00000   -0.00000
                             s
  4   Si     0    0.15189   -0.38973
                             px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00001
+ 4   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
  5   C      0    0.09811   -0.31323
                             px         pz         py
@@ -16591,11 +16689,11 @@ NO  ATOM  L  POPULATION
                             s
  7   C      0    0.09811   -0.31323
                             px         pz         py
- 7   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 7   C      1    0.00000    0.00000   -0.00000   -0.00000
                             s
  8   C      0    0.09811   -0.31323
                             px         pz         py
- 8   C      1    0.00000    0.00000   -0.00000   -0.00000
+ 8   C      1    0.00000    0.00000   -0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -16608,30 +16706,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51143    0.34544    1.16599
- 1   Si     DOWN    1.51143    0.34544    1.16599
- 2   Si     UP      1.51144    0.34544    1.16600
- 2   Si     DOWN    1.51144    0.34544    1.16600
- 3   Si     UP      1.51144    0.34544    1.16600
- 3   Si     DOWN    1.51144    0.34544    1.16600
- 4   Si     UP      1.51145    0.34544    1.16601
- 4   Si     DOWN    1.51145    0.34544    1.16601
- 5   C      UP      2.48856    0.32840    2.16016
- 5   C      DOWN    2.48856    0.32840    2.16016
- 6   C      UP      2.48856    0.32840    2.16016
- 6   C      DOWN    2.48856    0.32840    2.16016
- 7   C      UP      2.48856    0.32840    2.16016
- 7   C      DOWN    2.48856    0.32840    2.16016
- 8   C      UP      2.48856    0.32840    2.16016
- 8   C      DOWN    2.48856    0.32840    2.16016
+ 1   Si     UP      1.51145    0.34545    1.16600
+ 1   Si     DOWN    1.51145    0.34545    1.16600
+ 2   Si     UP      1.51145    0.34545    1.16600
+ 2   Si     DOWN    1.51145    0.34545    1.16600
+ 3   Si     UP      1.51145    0.34545    1.16600
+ 3   Si     DOWN    1.51145    0.34545    1.16600
+ 4   Si     UP      1.51145    0.34545    1.16600
+ 4   Si     DOWN    1.51145    0.34545    1.16600
+ 5   C      UP      2.48855    0.32840    2.16015
+ 5   C      DOWN    2.48855    0.32840    2.16015
+ 6   C      UP      2.48855    0.32840    2.16015
+ 6   C      DOWN    2.48855    0.32840    2.16015
+ 7   C      UP      2.48855    0.32840    2.16015
+ 7   C      DOWN    2.48855    0.32840    2.16015
+ 8   C      UP      2.48855    0.32840    2.16014
+ 8   C      DOWN    2.48855    0.32840    2.16014
 
 
 
@@ -16641,7 +16739,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.85%      83.15%       0.00%       0.00% 
   UP       16.85%      83.15%       0.00%       0.00% 
  TOTAL     16.85%      83.15%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -16650,72 +16748,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -2.833       4.000       1.167
-     2  Si        -2.833       4.000       1.167
-     3  Si        -2.833       4.000       1.167
-     4  Si        -2.833       4.000       1.167
-     5  C         -5.166       4.000      -1.166
-     6  C         -5.168       4.000      -1.168
-     7  C         -5.167       4.000      -1.167
-     8  C         -5.167       4.000      -1.167
-     Total Q     -32.000      32.000      -0.000
-
-
+     1  Si        -2.586       4.000       1.414
+     2  Si        -2.586       4.000       1.414
+     3  Si        -2.586       4.000       1.414
+     4  Si        -2.586       4.000       1.414
+     5  C         -5.414       4.000      -1.414
+     6  C         -5.414       4.000      -1.414
+     7  C         -5.414       4.000      -1.414
+     8  C         -5.414       4.000      -1.414
+     Total Q     -32.000      32.000       0.000
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -3.096       7.711      -7.448
-     2  Si         4.000      -3.092       7.704      -7.444
-     3  Si         4.000      -3.092       7.704      -7.445
-     4  Si         4.000      -3.089       7.699      -7.442
-     5  C          4.000       0.831      -0.724      -5.273
-     6  C          4.000       0.798      -0.664      -5.302
-     7  C          4.000       0.808      -0.683      -5.292
-     8  C          4.000       0.808      -0.684      -5.291
+     1  Si         4.000       2.149      -1.371      -3.364
+     2  Si         4.000       2.149      -1.371      -3.364
+     3  Si         4.000       2.149      -1.371      -3.364
+     4  Si         4.000       2.149      -1.371      -3.364
+     5  C          4.000       1.983      -2.339      -5.058
+     6  C          4.000       1.983      -2.339      -5.058
+     7  C          4.000       1.983      -2.340      -5.058
+     8  C          4.000       1.983      -2.340      -5.058
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(   -0.00000   -0.00001   -0.00000 )
-                    (ion)          =(    0.00000    0.00001    0.00001 )
-                    (electronic)   =(   -0.00000   -0.00002   -0.00002 )
-      2 Si   Atomic Electric Field =(    0.00000    0.00003    0.00000 )
-                    (ion)          =(   -0.00000   -0.00008   -0.00001 )
-                    (electronic)   =(    0.00001    0.00011    0.00002 )
-      3 Si   Atomic Electric Field =(   -0.00000    0.00001    0.00000 )
-                    (ion)          =(    0.00000   -0.00001   -0.00000 )
-                    (electronic)   =(   -0.00001    0.00002    0.00000 )
-      4 Si   Atomic Electric Field =(    0.00000   -0.00003   -0.00000 )
-                    (ion)          =(   -0.00000    0.00008    0.00000 )
-                    (electronic)   =(    0.00000   -0.00011   -0.00000 )
-      5 C    Atomic Electric Field =(    0.00000   -0.00003   -0.00004 )
-                    (ion)          =(    0.00001    0.00001    0.00000 )
-                    (electronic)   =(   -0.00000   -0.00004   -0.00004 )
-      6 C    Atomic Electric Field =(    0.00002    0.00003    0.00000 )
-                    (ion)          =(    0.00000   -0.00001    0.00002 )
-                    (electronic)   =(    0.00002    0.00004   -0.00001 )
-      7 C    Atomic Electric Field =(   -0.00001   -0.00002    0.00004 )
-                    (ion)          =(   -0.00001    0.00001   -0.00000 )
-                    (electronic)   =(    0.00000   -0.00004    0.00004 )
-      8 C    Atomic Electric Field =(   -0.00002    0.00002    0.00000 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00002 )
-                    (electronic)   =(   -0.00002    0.00004    0.00002 )
+      1 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00001 )
+                    (electronic)   =(   -0.00000   -0.00000   -0.00001 )
+      2 Si   Atomic Electric Field =(    0.00000    0.00000    0.00001 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00001 )
+                    (electronic)   =(    0.00000    0.00000    0.00002 )
+      3 Si   Atomic Electric Field =(    0.00000   -0.00000    0.00000 )
+                    (ion)          =(    0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00000   -0.00000    0.00001 )
+      4 Si   Atomic Electric Field =(    0.00000   -0.00000    0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00001   -0.00000 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00001   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00001   -0.00000 )
+      6 C    Atomic Electric Field =(    0.00001    0.00001    0.00000 )
+                    (ion)          =(    0.00000    0.00000    0.00000 )
+                    (electronic)   =(    0.00001    0.00001    0.00000 )
+      7 C    Atomic Electric Field =(   -0.00001    0.00001    0.00000 )
+                    (ion)          =(   -0.00000    0.00000    0.00000 )
+                    (electronic)   =(   -0.00001    0.00001    0.00000 )
+      8 C    Atomic Electric Field =(    0.00000   -0.00001   -0.00000 )
+                    (ion)          =(    0.00000   -0.00000    0.00000 )
+                    (electronic)   =(    0.00000   -0.00001   -0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -16723,90 +16821,95 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.479176E+00
-  main loop   :   0.442505E+00
-  epilogue    :   0.301110E+00
-  total       :   0.122279E+01
-  cputime/step:   0.122918E-01       (      36 evalulations,      16 linesearches)
+  prologue    :   0.132589E+00
+  main loop   :   0.630866E+00
+  epilogue    :   0.159081E+00
+  total       :   0.922537E+00
+  cputime/step:   0.600825E-02       (     105 evalulations,      12 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.122358E+01  0.339884E-01       100.0 %
-  i/o time                   :   0.372224E+00  0.103396E-01        30.4 %
-  FFTs                       :   0.112324E-01  0.312010E-03         0.9 %
-  dot products               :   0.434736E-01  0.120760E-02         3.6 %
-  geodesic                   :   0.834143E-01  0.231706E-02         6.8 %
-  ffm_dgemm                  :   0.980596E-02  0.272388E-03         0.8 %
-  fmf_dgemm                  :   0.653125E-01  0.181424E-02         5.3 %
-  m_diagonalize              :   0.179909E-02  0.499747E-04         0.1 %
-  exchange correlation       :   0.275946E-01  0.766516E-03         2.3 %
-  local pseudopotentials     :   0.920296E-04  0.255638E-05         0.0 %
-  non-local pseudopotentials :   0.770252E-01  0.213959E-02         6.3 %
-  hartree potentials         :   0.103375E-02  0.287153E-04         0.1 %
-  ion-ion interaction        :   0.996411E-01  0.276781E-02         8.1 %
-  structure factors          :   0.258553E-01  0.718201E-03         2.1 %
-  phase factors              :   0.178804E-04  0.496678E-06         0.0 %
-  masking and packing        :   0.270005E-01  0.750013E-03         2.2 %
-  queue fft                  :   0.113869E+00  0.316303E-02         9.3 %
-  queue fft (serial)         :   0.788581E-01  0.219050E-02         6.4 %
-  queue fft (message passing):   0.313250E-01  0.870139E-03         2.6 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:36 2013  <<<
+  total time                 :   0.924548E+00  0.880522E-02       100.0 %
+  i/o time                   :   0.125971E+00  0.119973E-02        13.6 %
+  FFTs                       :   0.319247E-01  0.304045E-03         3.5 %
+  dot products               :   0.462644E-01  0.440614E-03         5.0 %
+  geodesic                   :   0.657219E-01  0.625923E-03         7.1 %
+  ffm_dgemm                  :   0.165420E-02  0.157542E-04         0.2 %
+  fmf_dgemm                  :   0.161846E-01  0.154139E-03         1.8 %
+  mmm_dgemm                  :   0.531606E-03  0.506291E-05         0.1 %
+  m_diagonalize              :   0.107849E-02  0.102713E-04         0.1 %
+  exchange correlation       :   0.296566E-01  0.282444E-03         3.2 %
+  local pseudopotentials     :   0.489170E-04  0.465876E-06         0.0 %
+  non-local pseudopotentials :   0.385869E-01  0.367495E-03         4.2 %
+  hartree potentials         :   0.186823E-02  0.177927E-04         0.2 %
+  ion-ion interaction        :   0.126770E-01  0.120733E-03         1.4 %
+  structure factors          :   0.209239E-01  0.199275E-03         2.3 %
+  phase factors              :   0.159030E-04  0.151457E-06         0.0 %
+  masking and packing        :   0.119260E+00  0.113581E-02        12.9 %
+  queue fft                  :   0.395734E+00  0.376890E-02        42.8 %
+  queue fft (serial)         :   0.853112E-01  0.812488E-03         9.2 %
+  queue fft (message passing):   0.305759E+00  0.291199E-02        33.1 %
+  non-local psp FFM          :   0.245673E-01  0.233974E-03         2.7 %
+  non-local psp FMF          :   0.896019E-02  0.853351E-04         1.0 %
+  non-local psp FFM A        :   0.188394E-02  0.179422E-04         0.2 %
+  non-local psp FFM B        :   0.181214E-01  0.172585E-03         2.0 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:52:03 2023  <<<
  Line search: 
-     step= 1.00 grad=-6.1D-07 hess= 7.4D-08 energy=    -38.356842 mode=restrict
- new step= 4.00                   predicted energy=    -38.356842
+     step= 1.00 grad=-5.5D-07 hess= 8.1D-08 energy=    -38.356842 mode=downhill
+ new step= 3.41                   predicted energy=    -38.356842
 
           --------
           Step   6
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 Si                  14.0000     4.08692171     4.08688885     4.08688532
-    2 Si                  14.0000     0.00001595     0.00025573     4.08695149
-    3 Si                  14.0000     8.17383619     4.08697813     8.17384638
-    4 Si                  14.0000     4.08693001     8.17361188     8.17383997
-    5 C                    6.0000     6.13051718     6.13042227     6.13018652
-    6 C                    6.0000     2.04361435     2.04348039     6.13061026
-    7 C                    6.0000     2.04329566     6.13045849     2.04361218
-    8 C                    6.0000     6.13028218     2.04341629     2.04323832
-
+    1 Si                  14.0000     4.08704176     4.08704708     4.08699144
+    2 Si                  14.0000     0.00000688     0.00002377     4.08711499
+    3 Si                  14.0000     8.17409358     4.08704493     0.00002191
+    4 Si                  14.0000     4.08705954     8.17406935     8.17408615
+    5 C                    6.0000     6.13056055     6.13049641     6.13055118
+    6 C                    6.0000     2.04359287     2.04358249     6.13061674
+    7 C                    6.0000     2.04346656     6.13063760     2.04354828
+    8 C                    6.0000     6.13059538     2.04345361     2.04352599
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
-      a1=<   8.174  -0.000   0.000 >
-      a2=<  -0.000   8.174   0.000 >
-      a3=<   0.000   0.000   8.174 >
+ 
+      a1=<   8.174   0.000  -0.000 >
+      a2=<   0.000   8.174   0.000 >
+      a3=<  -0.000   0.000   8.174 >
       a=       8.174 b=      8.174 c=       8.174
       alpha=  90.000 beta=  90.000 gamma=  90.000
-      omega=   546.1
-
+      omega=   546.2
+ 
       reciprocal lattice vectors in a.u.
-
-      b1=<   0.769   0.000  -0.000 >
-      b2=<   0.000   0.769  -0.000 >
-      b3=<  -0.000  -0.000   0.769 >
-
+ 
+      b1=<   0.769  -0.000   0.000 >
+      b2=<  -0.000   0.769  -0.000 >
+      b3=<   0.000  -0.000   0.769 >
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -16817,13 +16920,15 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Fri May 17 10:59:36 2013  <<<
+     >>>  JOB STARTED       AT Mon Jan 16 17:52:03 2023  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:Si.vpp                                            
-
+ pseudopotential is not correctly formatted:
+ Si.vpp                                            
+ 
  Generated formatted_filename: ./Si.vpp
- pseudopotential is not correctly formatted:C.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ C.vpp                                             
+ 
  Generated formatted_filename: ./C.vpp
  Error reading psi - bad unitcell
   - Ignored if the following  parameter is set
@@ -16837,18 +16942,11 @@ Time spent doing                        total          step       percent
 
  input psi filename:./SiC.stress.movecs
 
- initializing pspw_APC data structure
- ------------------------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
- number of processors used:         1
- processor grid           :   1 x   1
+ number of processors used:         2
+ processor grid           :   2 x   1
  parallel mapping         :2d hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
  parallel io              :       off
 
  options:
@@ -16864,7 +16962,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.059   1.286   1.286
-
+ 
       2: C   valence charge:  4.0000  lmax=  2
              comment    : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
              pseudpotential type            :   0
@@ -16872,36 +16970,36 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.800   0.850   0.850
-
+ 
 
  total charge:   0.000
 
  atomic composition:
      Si  :    4     C   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
-      lattice:    a1=<   8.174  -0.000   0.000 >
-                  a2=<  -0.000   8.174   0.000 >
-                  a3=<   0.000   0.000   8.174 >
-      reciprocal: b1=<   0.769   0.000  -0.000 >
-                  b2=<   0.000   0.769  -0.000 >
-                  b3=<  -0.000  -0.000   0.769 >
+      lattice:    a1=<   8.174   0.000  -0.000 >
+                  a2=<   0.000   8.174   0.000 >
+                  a3=<  -0.000   0.000   8.174 >
+      reciprocal: b1=<   0.769  -0.000   0.000 >
+                  b2=<  -0.000   0.769  -0.000 >
+                  b3=<   0.000  -0.000   0.769 >
       lattice:    a=       8.174 b=      8.174 c=       8.174
                   alpha=  90.000 beta=  90.000 gamma=  90.000
-                  omega=       546.1
+                  omega=       546.2
 
-      density cutoff= 18.901  fft= 16x 16x 16(     1052 waves     1052 per task)
-      wavefnc cutoff= 18.901  fft= 16x 16x 16(     1052 waves     1052 per task)
-      ewald summation: cut radius=    2.60  and  8
-                        madelung= 1.76011888
+      density cutoff= 18.901  fft= 16x 16x 16(     1052 waves      526 per task)
+      wavefnc cutoff= 18.901  fft= 16x 16x 16(     1052 waves      526 per task)
+      Ewald summation: cut radius=    2.60  and  8
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs= 5.07080328)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-11 (energy)   0.100E-11 (density)
       maximum iterations =      1000 (   10 inner    100 outer )
 
 
@@ -16912,108 +17010,112 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Fri May 17 10:59:36 2013  <<<
+     >>>  ITERATION STARTED AT Mon Jan 16 17:52:04 2023  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.3835684212E+02   -0.23321E-07    0.44528E-06
-      20   -0.3835684226E+02   -0.91877E-08    0.10433E-07
-      30   -0.3835684232E+02   -0.30912E-08    0.67353E-08
-      40   -0.3835684232E+02   -0.85740E-09    0.16074E-09
+      10   -0.3835684216E+02   -0.10658E-13    0.13259E-06
+      20   -0.3835684226E+02   -0.76112E-09    0.17981E-07
+     -  10 steepest descent iterations performed
+      30   -0.3835684227E+02    0.10658E-13    0.75894E-09
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+      40   -0.3835684228E+02   -0.10593E-09    0.52436E-09
+     -  10 steepest descent iterations performed
+      50   -0.3835684228E+02   -0.17764E-14    0.58477E-10
+      60   -0.3835684228E+02   -0.30006E-10    0.54947E-10
+     -  10 steepest descent iterations performed
+      70   -0.3835684228E+02   -0.17764E-14    0.20043E-10
+      80   -0.3835684228E+02   -0.18652E-12    0.43580E-13
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Fri May 17 10:59:37 2013  <<<
+     >>>  ITERATION ENDED   AT Mon Jan 16 17:52:07 2023  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.3835684232E+02 (   -0.47946E+01/ion)
- total orbital energy:   0.5061258115E+01 (    0.31633E+00/electron)
- hartree   energy    :   0.5025790530E+01 (    0.31411E+00/electron)
- exc-corr  energy    :  -0.1232368073E+02 (   -0.77023E+00/electron)
- ion-ion   energy    :  -0.4217781558E+02 (   -0.52722E+01/ion)
+ total     energy    :  -0.3835684228E+02 (   -0.47946E+01/ion)
+ total orbital energy:   0.5060166219E+01 (    0.31626E+00/electron)
+ hartree   energy    :   0.5025879981E+01 (    0.31412E+00/electron)
+ exc-corr  energy    :  -0.1232340943E+02 (   -0.77021E+00/electron)
+ ion-ion   energy    :  -0.4217654841E+02 (   -0.52721E+01/ion)
 
- kinetic (planewave) :   0.2432337649E+02 (    0.15202E+01/electron)
- V_local (planewave) :  -0.1579907665E+02 (   -0.98744E+00/electron)
- V_nl    (planewave) :   0.2594563616E+01 (    0.16216E+00/electron)
- V_Coul  (planewave) :   0.1005158106E+02 (    0.62822E+00/electron)
- V_xc.   (planewave) :  -0.1610918641E+02 (   -0.10068E+01/electron)
- Virial Coefficient  :  -0.7919179471E+00
+ kinetic (planewave) :   0.2432239747E+02 (    0.15201E+01/electron)
+ V_local (planewave) :  -0.1579971703E+02 (   -0.98748E+00/electron)
+ V_nl    (planewave) :   0.2594555134E+01 (    0.16216E+00/electron)
+ V_Coul  (planewave) :   0.1005175996E+02 (    0.62823E+00/electron)
+ V_xc.   (planewave) :  -0.1610882932E+02 (   -0.10068E+01/electron)
+ Virial Coefficient  :  -0.7919544640E+00
 
  orbital energies:
-     0.3692650E+00 (  10.048eV)
-     0.3692640E+00 (  10.048eV)
-     0.3692626E+00 (  10.048eV)
-     0.2442623E+00 (   6.647eV)
-     0.2442608E+00 (   6.647eV)
-     0.2442581E+00 (   6.647eV)
-     0.2442565E+00 (   6.647eV)
-     0.2442541E+00 (   6.647eV)
-     0.2442526E+00 (   6.647eV)
-     0.6875098E-01 (   1.871eV)
-     0.6875039E-01 (   1.871eV)
-     0.6875011E-01 (   1.871eV)
-    -0.1279367E-01 (  -0.348eV)
-    -0.1279368E-01 (  -0.348eV)
-    -0.1279369E-01 (  -0.348eV)
-    -0.2105775E+00 (  -5.730eV)
+     0.3692225E+00 (  10.047eV)
+     0.3692221E+00 (  10.047eV)
+     0.3692211E+00 (  10.047eV)
+     0.2442236E+00 (   6.646eV)
+     0.2442229E+00 (   6.646eV)
+     0.2442219E+00 (   6.646eV)
+     0.2442216E+00 (   6.646eV)
+     0.2442207E+00 (   6.646eV)
+     0.2442201E+00 (   6.646eV)
+     0.6871925E-01 (   1.870eV)
+     0.6871917E-01 (   1.870eV)
+     0.6871915E-01 (   1.870eV)
+    -0.1282587E-01 (  -0.349eV)
+    -0.1282591E-01 (  -0.349eV)
+    -0.1282592E-01 (  -0.349eV)
+    -0.2105933E+00 (  -5.731eV)
 
- Total PSPW energy   :  -0.3835684232E+02
+ Total PSPW energy     :  -0.3835684228E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0000,   -0.0000 )
-spin down   (    0.0000,    0.0000,   -0.0000 )
-     total  (    0.0000,    0.0000,   -0.0000 )
-ionic       (    0.0000,    0.0000,   -0.0000 )
-crystal     (    0.0000,    0.0000,   -0.0000 )
-
-
-== Crystal Dipole ==
-
-mu   =  (    0.0000,    0.0001,   -0.0002 ) au
-|mu| =     0.0003 au,       0.0007 Debye
+spin up     (    0.0000,   -0.0000,    0.0000 )
+spin down   (    0.0000,   -0.0000,    0.0000 )
+     total  (    0.0000,   -0.0000,    0.0000 )
+ionic       (    0.0000,    1.0218,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.0001,   -0.0002 ) au
-|mu| =     0.0003 au,       0.0007 Debye
+mu   =  (    0.0001,   32.6963,   -0.0000 ) au
+|mu| =    32.6963 au,      83.1009 Debye
 
 
-Translation force removed: (   -0.00000   -0.00000    0.00000)
+Translation force removed: (   -0.00000    0.00000   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 Si   (    0.00000    0.00001    0.00000 )
-        2 Si   (   -0.00000   -0.00003   -0.00001 )
-        3 Si   (    0.00000   -0.00000   -0.00000 )
-        4 Si   (   -0.00000    0.00003   -0.00000 )
-        5 C    (   -0.00002   -0.00001    0.00004 )
-        6 C    (   -0.00003   -0.00001   -0.00004 )
-        7 C    (    0.00003   -0.00002   -0.00002 )
-        8 C    (    0.00002    0.00001    0.00004 )
-        C.O.M. (   -0.00000   -0.00000    0.00000 )
+        1 Si   (    0.000002   -0.000001    0.000013 )
+        2 Si   (   -0.000000   -0.000006   -0.000010 )
+        3 Si   (    0.000002   -0.000001   -0.000001 )
+        4 Si   (   -0.000001    0.000004    0.000005 )
+        5 C    (    0.000006    0.000037    0.000012 )
+        6 C    (   -0.000033   -0.000029   -0.000020 )
+        7 C    (    0.000030   -0.000033   -0.000009 )
+        8 C    (   -0.000011    0.000034    0.000001 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.102555E-03
-          |F|/nion  =   0.128193E-04
-          max|Fatom|=   0.486003E-04 (   0.002eV/Angstrom)
+          |F|       =   0.868850E-04
+          |F|/nion  =   0.108606E-04
+          max|Fatom|=   0.480491E-04 (   0.002eV/Angstrom)
 
 
- pseudopotential is not correctly formatted:Si.vpp2                                           
-
+ pseudopotential is not correctly formatted:
+ Si.vpp2                                           
+ 
  Outputing formatted_stress_filename: ./Si.vpp2
- pseudopotential is not correctly formatted:C.vpp2                                            
-
+ pseudopotential is not correctly formatted:
+ C.vpp2                                            
+ 
  Outputing formatted_stress_filename: ./C.vpp2
 
 
@@ -17023,69 +17125,71 @@ Translation force removed: (   -0.00000   -0.00000    0.00000)
 
 
           ============= total gradient ==============
-      S =  (    0.00007   -0.00000    0.00000 )
-           (   -0.00000    0.00007    0.00000 )
-           (    0.00000    0.00000    0.00007 )
+      S =  (    0.00012   -0.00000    0.00000 )
+           (   -0.00000    0.00012    0.00000 )
+           (    0.00000    0.00000    0.00012 )
           ===================================================
-          |S|      = 0.11500E-03
-          pressure = 0.664E-04 au
-                   = 0.195E-01 Mbar
-                   = 0.195E+01 GPa
-                   = 0.193E+05 atm
+          |S|      = 0.21136E-03
+          pressure = 0.122E-03 au
+                   = 0.359E-01 Mbar
+                   = 0.359E+01 GPa
+                   = 0.354E+05 atm
 
-
-       dE/da     =     0.00007
-       dE/db     =     0.00007
-       dE/dc     =     0.00007
+ 
+       dE/da     =     0.00012
+       dE/db     =     0.00012
+       dE/dc     =     0.00012
        dE/dalpha =    -0.00000
        dE/dbeta  =    -0.00000
        dE/dgamma =     0.00000
-
- atomic orbitals are not correctly formatted:Si.aorb                                           
-
+ 
+ atomic orbitals are not correctly formatted:
+ Si.aorb                                           
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
- atomic orbitals are not correctly formatted:C.aorb                                            
-
+ atomic orbitals are not correctly formatted:
+ C.aorb                                            
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./Si.aorb
-
+ 
  Generated formatted atomic orbitals, filename: ./C.aorb
-
-
-
+ 
+ 
+ 
  *************************************************************
  **                                                         **
  **                  PSPW Mulliken analysis                 **
  **                                                         **
  ** Population analysis algorithm devloped by Ryoichi Kawai **
  **                                                         **
- **                   Fri May 17 10:59                      **
+ **                   Mon Jan 16 17:52                      **
  **                                                         **
  *************************************************************
 
 
 == XYZ OUTPUT ==
 
-
-                    8
-
-Si            2.162705      2.162688      2.162686
-Si            0.000008      0.000135     -2.162692
-Si           -0.000007     -2.162678     -0.000002
-Si           -2.162703     -0.000125     -0.000005
-C            -1.081284     -1.081334     -1.081459
-C             1.081433      1.081363     -1.081235
-C             1.081265     -1.081315      1.081432
-C            -1.081408      1.081329      1.081234
+ 
+                        8
+ 
+Si            2.162768      2.162771      2.162742
+Si            0.000004      0.000011     -2.162735
+Si           -0.000000      2.162769      0.000012
+Si           -2.162765     -0.000016     -0.000005
+C            -1.081391     -1.081428     -1.081396
+C             1.081423      1.081415     -1.081361
+C             1.081355     -1.081350      1.081397
+C            -1.081373      1.081348      1.081388
 
 
 == Atomic Orbital Expansion ==
 
  Si   nodamping
  C    nodamping
-
-
+ 
+ 
  =====================================================
  | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS  |
  =====================================================
@@ -17097,47 +17201,47 @@ C            -1.081408      1.081329      1.081234
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   1***  SPIN=BOTH    SUM= 0.69590E+00 E= 0.36927E+00 (  10.048eV)
+*** ORBITAL=   1***  SPIN=BOTH    SUM= 0.69592E+00 E= 0.36922E+00 (  10.047eV)
 
 NO  ATOM  L  POPULATION
                             s
- 1   Si     0    0.00000    0.00000
+ 1   Si     0    0.00000   -0.00000
                             px         pz         py
- 1   Si     1    0.01316   -0.08341   -0.06901    0.03797
+ 1   Si     1    0.01315    0.08376   -0.01446    0.07696
                             s
- 2   Si     0    0.00000    0.00001
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.01313   -0.08317   -0.06907    0.03797
+ 2   Si     1    0.01316    0.08380   -0.01445    0.07700
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.01315   -0.08314   -0.06923    0.03796
+ 3   Si     1    0.01316    0.08379   -0.01446    0.07698
                             s
- 4   Si     0    0.00000   -0.00001
+ 4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.01317   -0.08336   -0.06915    0.03798
+ 4   Si     1    0.01315    0.08378   -0.01446    0.07698
                             s
  5   C      0    0.00000   -0.00001
                             px         pz         py
- 5   C      1    0.23685    0.35338    0.29328   -0.16112
+ 5   C      1    0.23684   -0.35550    0.06134   -0.32665
                             s
  6   C      0    0.00000    0.00002
                             px         pz         py
- 6   C      1    0.23682    0.35335    0.29328   -0.16110
+ 6   C      1    0.23685   -0.35551    0.06133   -0.32665
                             s
- 7   C      0    0.00000    0.00002
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.23685    0.35335    0.29331   -0.16112
+ 7   C      1    0.23685   -0.35551    0.06134   -0.32665
                             s
- 8   C      0    0.00000   -0.00002
+ 8   C      0    0.00000   -0.00001
                             px         pz         py
- 8   C      1    0.23686    0.35338    0.29330   -0.16113
+ 8   C      1    0.23685   -0.35551    0.06134   -0.32665
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.0132     2(Si  )   0.0131     3(Si  )   0.0131     4(Si  )   0.0132
-     5(C   )   0.2369     6(C   )   0.2368     7(C   )   0.2369     8(C   )   0.2369
+     1(Si  )   0.0131     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2368
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
@@ -17149,761 +17253,761 @@ NO  ATOM  L  POPULATION
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=   2***  SPIN=BOTH    SUM= 0.69590E+00 E= 0.36926E+00 (  10.048eV)
+*** ORBITAL=   2***  SPIN=BOTH    SUM= 0.69592E+00 E= 0.36922E+00 (  10.047eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.01315   -0.02435    0.10234    0.04571
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.01315   -0.02432    0.10234    0.04570
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.01315   -0.02433    0.10234    0.04570
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.01316   -0.02435    0.10234    0.04571
+                            s
+ 5   C      0    0.00000   -0.00001
+                            px         pz         py
+ 5   C      1    0.23685    0.10328   -0.43425   -0.19393
+                            s
+ 6   C      0    0.00000    0.00001
+                            px         pz         py
+ 6   C      1    0.23685    0.10326   -0.43425   -0.19394
+                            s
+ 7   C      0    0.00000    0.00001
+                            px         pz         py
+ 7   C      1    0.23684    0.10326   -0.43424   -0.19393
+                            s
+ 8   C      0    0.00000   -0.00001
+                            px         pz         py
+ 8   C      1    0.23685    0.10328   -0.43425   -0.19394
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2368     8(C   )   0.2369
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   3***  SPIN=BOTH    SUM= 0.69592E+00 E= 0.36922E+00 (  10.047eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.01316    0.07447    0.04973   -0.07171
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.01315    0.07444    0.04973   -0.07167
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.01315    0.07445    0.04972   -0.07169
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.01315    0.07445    0.04971   -0.07169
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.23684   -0.31590   -0.21098    0.30420
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.23684   -0.31591   -0.21098    0.30419
+                            s
+ 7   C      0    0.00000   -0.00002
+                            px         pz         py
+ 7   C      1    0.23685   -0.31591   -0.21099    0.30420
+                            s
+ 8   C      0    0.00000    0.00001
+                            px         pz         py
+ 8   C      1    0.23684   -0.31590   -0.21098    0.30419
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0132
+     5(C   )   0.2368     6(C   )   0.2368     7(C   )   0.2369     8(C   )   0.2368
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24422E+00 (   6.646eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.09057   -0.20108   -0.09220    0.20404
+                            s
+ 2   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 2   Si     1    0.10957    0.23726    0.09220    0.21160
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.10855   -0.23726    0.10307   -0.20405
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.09583    0.20107   -0.10307   -0.21160
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.14944   -0.25875    0.27050    0.09652
+                            s
+ 6   C      0    0.00000    0.00001
+                            px         pz         py
+ 6   C      1    0.15319   -0.24556   -0.27050   -0.14041
+                            s
+ 7   C      0    0.00000    0.00001
+                            px         pz         py
+ 7   C      1    0.13791    0.24556    0.26133   -0.09651
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.15496    0.25875   -0.26133    0.14041
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0906     2(Si  )   0.1096     3(Si  )   0.1085     4(Si  )   0.0958
+     5(C   )   0.1494     6(C   )   0.1532     7(C   )   0.1379     8(C   )   0.1550
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24422E+00 (   6.646eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.10269   -0.24123    0.07617    0.19672
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.09231   -0.21018   -0.07617   -0.20574
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.09593    0.21018    0.11428   -0.19671
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.11358    0.24124   -0.11428    0.20573
+                            s
+ 5   C      0    0.00000    0.00001
+                            px         pz         py
+ 5   C      1    0.15107   -0.11007   -0.22531    0.29697
+                            s
+ 6   C      0    0.00000   -0.00001
+                            px         pz         py
+ 6   C      1    0.12828    0.12101    0.22531    0.25073
+                            s
+ 7   C      0    0.00000    0.00001
+                            px         pz         py
+ 7   C      1    0.17200   -0.12102    0.26298   -0.29698
+                            s
+ 8   C      0    0.00000   -0.00001
+                            px         pz         py
+ 8   C      1    0.14414    0.11006   -0.26299   -0.25073
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1027     2(Si  )   0.0923     3(Si  )   0.0959     4(Si  )   0.1136
+     5(C   )   0.1511     6(C   )   0.1283     7(C   )   0.1720     8(C   )   0.1441
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   6***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24422E+00 (   6.646eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00001
+                            px         pz         py
+ 1   Si     1    0.11889   -0.02457    0.30829   -0.15245
+                            s
+ 2   Si     0    0.00000    0.00001
+                            px         pz         py
+ 2   Si     1    0.11553   -0.00636   -0.30829    0.14297
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.08617    0.00635    0.25076    0.15246
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.08393    0.02457   -0.25076   -0.14298
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.14762   -0.33340    0.19028   -0.01614
+                            s
+ 6   C      0    0.00000   -0.00001
+                            px         pz         py
+ 6   C      1    0.15804    0.34491   -0.19027    0.05366
+                            s
+ 7   C      0    0.00000   -0.00001
+                            px         pz         py
+ 7   C      1    0.14750   -0.34490   -0.16818    0.01614
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.14232    0.33340    0.16817   -0.05367
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1189     2(Si  )   0.1155     3(Si  )   0.0862     4(Si  )   0.0839
+     5(C   )   0.1476     6(C   )   0.1580     7(C   )   0.1475     8(C   )   0.1423
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=   7***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24422E+00 (   6.646eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000   -0.00001
                             px         pz         py
- 1   Si     1    0.01316   -0.00645    0.06114    0.09687
-                            s
- 2   Si     0    0.00000    0.00003
-                            px         pz         py
- 2   Si     1    0.01315   -0.00667    0.06113    0.09679
-                            s
- 3   Si     0    0.00000    0.00001
-                            px         pz         py
- 3   Si     1    0.01316   -0.00672    0.06109    0.09686
-                            s
- 4   Si     0    0.00000   -0.00003
-                            px         pz         py
- 4   Si     1    0.01314   -0.00647    0.06110    0.09678
-                            s
- 5   C      0    0.00000    0.00004
-                            px         pz         py
- 5   C      1    0.23687    0.02795   -0.25936   -0.41087
-                            s
- 6   C      0    0.00000   -0.00002
-                            px         pz         py
- 6   C      1    0.23687    0.02786   -0.25936   -0.41088
-                            s
- 7   C      0    0.00000   -0.00000
-                            px         pz         py
- 7   C      1    0.23682    0.02786   -0.25930   -0.41086
-                            s
- 8   C      0    0.00000   -0.00001
-                            px         pz         py
- 8   C      1    0.23683    0.02796   -0.25930   -0.41087
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0132     2(Si  )   0.0131     3(Si  )   0.0132     4(Si  )   0.0131
-     5(C   )   0.2369     6(C   )   0.2369     7(C   )   0.2368     8(C   )   0.2368
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   3***  SPIN=BOTH    SUM= 0.69590E+00 E= 0.36926E+00 (  10.048eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.01316    0.07848   -0.06828    0.04836
-                            s
- 2   Si     0    0.00000    0.00001
-                            px         pz         py
- 2   Si     1    0.01317    0.07866   -0.06820    0.04832
-                            s
- 3   Si     0    0.00000   -0.00000
-                            px         pz         py
- 3   Si     1    0.01315    0.07870   -0.06799    0.04837
-                            s
- 4   Si     0    0.00000   -0.00002
-                            px         pz         py
- 4   Si     1    0.01313    0.07851   -0.06805    0.04831
-                            s
- 5   C      0    0.00000   -0.00002
-                            px         pz         py
- 5   C      1    0.23682   -0.33345    0.28907   -0.20511
-                            s
- 6   C      0    0.00000   -0.00002
-                            px         pz         py
- 6   C      1    0.23685   -0.33349    0.28907   -0.20512
-                            s
- 7   C      0    0.00000    0.00004
-                            px         pz         py
- 7   C      1    0.23687   -0.33348    0.28910   -0.20513
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.23684   -0.33345    0.28911   -0.20511
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0132     2(Si  )   0.0132     3(Si  )   0.0132     4(Si  )   0.0131
-     5(C   )   0.2368     6(C   )   0.2369     7(C   )   0.2369     8(C   )   0.2368
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   4***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24426E+00 (   6.647eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.10691   -0.16637    0.27868    0.03961
-                            s
- 2   Si     0    0.00000    0.00001
-                            px         pz         py
- 2   Si     1    0.14677   -0.26190   -0.27868   -0.02274
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.09639    0.26189    0.16199   -0.03961
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.05444    0.16639   -0.16197    0.02274
-                            s
- 5   C      0    0.00000    0.00001
-                            px         pz         py
- 5   C      1    0.12194   -0.27757   -0.09577    0.18902
-                            s
- 6   C      0    0.00000   -0.00002
-                            px         pz         py
- 6   C      1    0.18457    0.25709    0.09577    0.33061
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.10223   -0.25709   -0.02013   -0.18902
-                            s
- 8   C      0    0.00000    0.00000
-                            px         pz         py
- 8   C      1    0.18675    0.27756    0.02011   -0.33061
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1069     2(Si  )   0.1468     3(Si  )   0.0964     4(Si  )   0.0544
-     5(C   )   0.1219     6(C   )   0.1846     7(C   )   0.1022     8(C   )   0.1867
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   5***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24426E+00 (   6.647eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.12078   -0.28386   -0.17868    0.09101
+ 1   Si     1    0.09792    0.04732   -0.28266   -0.12563
                             s
  2   Si     0    0.00000   -0.00001
                             px         pz         py
- 2   Si     1    0.05590    0.14841    0.17871    0.04404
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.08781   -0.14844    0.23978   -0.09101
-                            s
- 4   Si     0    0.00000   -0.00001
-                            px         pz         py
- 4   Si     1    0.14001    0.28384   -0.23980   -0.04405
-                            s
- 5   C      0    0.00000    0.00002
-                            px         pz         py
- 5   C      1    0.18172   -0.11899    0.23375    0.33604
-                            s
- 6   C      0    0.00000    0.00002
-                            px         pz         py
- 6   C      1    0.08614   -0.04486   -0.23376   -0.17172
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.19945    0.04488    0.29073   -0.33603
-                            s
- 8   C      0    0.00000   -0.00002
-                            px         pz         py
- 8   C      1    0.12817    0.11900   -0.29073    0.17172
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1208     2(Si  )   0.0559     3(Si  )   0.0878     4(Si  )   0.1400
-     5(C   )   0.1817     6(C   )   0.0861     7(C   )   0.1995     8(C   )   0.1282
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   6***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24426E+00 (   6.647eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00001
-                            px         pz         py
- 1   Si     1    0.19448    0.05391    0.00982    0.43758
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.00046   -0.00939   -0.00983   -0.01659
-                            s
- 3   Si     0    0.00000    0.00001
-                            px         pz         py
- 3   Si     1    0.19898    0.00941   -0.08607   -0.43759
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.01059   -0.05391    0.08607    0.01659
-                            s
- 5   C      0    0.00000   -0.00001
-                            px         pz         py
- 5   C      1    0.14955   -0.20915   -0.31394   -0.08517
-                            s
- 6   C      0    0.00000   -0.00001
-                            px         pz         py
- 6   C      1    0.19052   -0.30166    0.31394    0.03117
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.15448    0.30165    0.23712    0.08518
-                            s
- 8   C      0    0.00000   -0.00001
-                            px         pz         py
- 8   C      1    0.10094    0.20914   -0.23712   -0.03118
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1945     2(Si  )   0.0005     3(Si  )   0.1990     4(Si  )   0.0106
-     5(C   )   0.1496     6(C   )   0.1905     7(C   )   0.1545     8(C   )   0.1009
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   7***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24426E+00 (   6.647eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00001
-                            px         pz         py
- 1   Si     1    0.00236    0.01345    0.04584    0.00869
-                            s
- 2   Si     0    0.00000   -0.00005
-                            px         pz         py
- 2   Si     1    0.20128   -0.01368   -0.04584    0.44609
-                            s
- 3   Si     0    0.00000    0.00001
-                            px         pz         py
- 3   Si     1    0.00097    0.01368   -0.02668   -0.00868
-                            s
- 4   Si     0    0.00000   -0.00005
-                            px         pz         py
- 4   Si     1    0.19989   -0.01345    0.02668   -0.44609
-                            s
- 5   C      0    0.00000    0.00003
-                            px         pz         py
- 5   C      1    0.14654   -0.28752    0.24890   -0.04383
-                            s
- 6   C      0    0.00000    0.00003
-                            px         pz         py
- 6   C      1    0.13374   -0.26427   -0.24890    0.04411
-                            s
- 7   C      0    0.00000    0.00003
-                            px         pz         py
- 7   C      1    0.15118    0.26427   -0.28181    0.04389
-                            s
- 8   C      0    0.00000    0.00003
-                            px         pz         py
- 8   C      1    0.16404    0.28752    0.28182   -0.04416
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0024     2(Si  )   0.2013     3(Si  )   0.0010     4(Si  )   0.1999
-     5(C   )   0.1465     6(C   )   0.1337     7(C   )   0.1512     8(C   )   0.1640
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24425E+00 (   6.647eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.09656    0.22585   -0.21256    0.01933
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.09536   -0.22295    0.21255    0.02192
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.10558    0.22293    0.23560   -0.01933
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.10700   -0.22588   -0.23559   -0.02191
-                            s
- 5   C      0    0.00000   -0.00002
-                            px         pz         py
- 5   C      1    0.14775   -0.03899   -0.27070    0.27010
-                            s
- 6   C      0    0.00000   -0.00003
-                            px         pz         py
- 6   C      1    0.14829   -0.01103    0.27070   -0.27365
-                            s
- 7   C      0    0.00000    0.00002
-                            px         pz         py
- 7   C      1    0.14806    0.01106   -0.27384   -0.27010
-                            s
- 8   C      0    0.00000    0.00003
-                            px         pz         py
- 8   C      1    0.15139    0.03901    0.27384    0.27365
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0966     2(Si  )   0.0954     3(Si  )   0.1056     4(Si  )   0.1070
-     5(C   )   0.1478     6(C   )   0.1483     7(C   )   0.1481     8(C   )   0.1514
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24425E+00 (   6.647eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.08565   -0.19975   -0.21278   -0.02178
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.10699   -0.24831    0.21280    0.00668
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.11702    0.24832   -0.23428    0.02178
-                            s
- 4   Si     0    0.00000   -0.00000
-                            px         pz         py
- 4   Si     1    0.09484    0.19975    0.23430   -0.00669
-                            s
- 5   C      0    0.00000   -0.00002
-                            px         pz         py
- 5   C      1    0.14573    0.28038   -0.01220    0.25878
-                            s
- 6   C      0    0.00000    0.00002
-                            px         pz         py
- 6   C      1    0.14998   -0.26207    0.01218    0.28487
-                            s
- 7   C      0    0.00000    0.00003
-                            px         pz         py
- 7   C      1    0.13783    0.26207   -0.04674   -0.25878
-                            s
- 8   C      0    0.00000   -0.00002
-                            px         pz         py
- 8   C      1    0.16195   -0.28039    0.04672   -0.28487
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0857     2(Si  )   0.1070     3(Si  )   0.1170     4(Si  )   0.0948
-     5(C   )   0.1457     6(C   )   0.1500     7(C   )   0.1378     8(C   )   0.1620
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.0000    1.0000    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18408E+01 E= 0.68751E-01 (   1.871eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.18924   -0.43502
-                            px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00001
-                            s
- 2   Si     0    0.01900    0.13785
-                            px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00002    0.00006
-                            s
- 3   Si     0    0.04046    0.20115
-                            px         pz         py
- 3   Si     1    0.00000   -0.00000    0.00001   -0.00001
-                            s
- 4   Si     0    0.00922    0.09603
-                            px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00001   -0.00005
-                            s
- 5   C      0    0.00000    0.00000
-                            px         pz         py
- 5   C      1    0.18552   -0.28751   -0.25203   -0.19835
-                            s
- 6   C      0    0.00000    0.00001
-                            px         pz         py
- 6   C      1    0.18552    0.28749   -0.25204    0.19834
-                            s
- 7   C      0    0.00000    0.00001
-                            px         pz         py
- 7   C      1    0.18552    0.28751    0.25202   -0.19835
-                            s
- 8   C      0    0.00000    0.00001
-                            px         pz         py
- 8   C      1    0.18551   -0.28749    0.25204    0.19834
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1892     2(Si  )   0.0190     3(Si  )   0.0405     4(Si  )   0.0092
-     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2579    0.7421    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18408E+01 E= 0.68750E-01 (   1.871eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00218    0.04666
-                            px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00001   -0.00004
-                            s
- 2   Si     0    0.11290   -0.33601
-                            px         pz         py
- 2   Si     1    0.00000    0.00000   -0.00001   -0.00008
-                            s
- 3   Si     0    0.13644    0.36938
-                            px         pz         py
- 3   Si     1    0.00000    0.00000   -0.00000   -0.00001
-                            s
- 4   Si     0    0.00641   -0.08004
-                            px         pz         py
- 4   Si     1    0.00000   -0.00000   -0.00000    0.00012
-                            s
- 5   C      0    0.00000   -0.00001
-                            px         pz         py
- 5   C      1    0.18553   -0.02829   -0.24540    0.35285
-                            s
- 6   C      0    0.00000    0.00000
-                            px         pz         py
- 6   C      1    0.18551    0.02832   -0.24538   -0.35284
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.18553    0.02829    0.24540    0.35285
-                            s
- 8   C      0    0.00000   -0.00000
-                            px         pz         py
- 8   C      1    0.18551   -0.02832    0.24538   -0.35284
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0022     2(Si  )   0.1129     3(Si  )   0.1364     4(Si  )   0.0064
-     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2579    0.7421    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18408E+01 E= 0.68750E-01 (   1.871eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00202   -0.04499
-                            px         pz         py
- 1   Si     1    0.00000   -0.00000    0.00001   -0.00004
-                            s
- 2   Si     0    0.06154   -0.24808
-                            px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00001    0.00006
-                            s
- 3   Si     0    0.01654   -0.12861
-                            px         pz         py
- 3   Si     1    0.00000    0.00001    0.00000   -0.00006
-                            s
- 4   Si     0    0.17782    0.42169
-                            px         pz         py
- 4   Si     1    0.00000    0.00000   -0.00000   -0.00002
-                            s
- 5   C      0    0.00000   -0.00001
-                            px         pz         py
- 5   C      1    0.18551    0.31946   -0.24855   -0.14721
-                            s
- 6   C      0    0.00000    0.00002
-                            px         pz         py
- 6   C      1    0.18553   -0.31947   -0.24856    0.14725
-                            s
- 7   C      0    0.00000   -0.00001
-                            px         pz         py
- 7   C      1    0.18551   -0.31947    0.24855   -0.14722
-                            s
- 8   C      0    0.00000    0.00002
-                            px         pz         py
- 8   C      1    0.18553    0.31948    0.24856    0.14725
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.0020     2(Si  )   0.0615     3(Si  )   0.0165     4(Si  )   0.1778
-     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.2579    0.7421    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25576E+01 E=-0.12794E-01 (  -0.348eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000    0.00000
-                            px         pz         py
- 1   Si     1    0.17326   -0.28963   -0.29878   -0.01022
-                            s
- 2   Si     0    0.00000    0.00000
-                            px         pz         py
- 2   Si     1    0.17325    0.28962   -0.29878    0.01022
+ 2   Si     1    0.08591   -0.03732    0.28266   -0.06796
                             s
  3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17326    0.28963    0.29879   -0.01022
+ 3   Si     1    0.11550    0.03731    0.31357    0.12563
                             s
  4   Si     0    0.00000   -0.00000
                             px         pz         py
- 4   Si     1    0.17328   -0.28964    0.29880    0.01022
+ 4   Si     1    0.10518   -0.04732   -0.31357    0.06796
                             s
- 5   C      0    0.15872    0.39839
+ 5   C      0    0.00000    0.00001
                             px         pz         py
- 5   C      1    0.00000    0.00003   -0.00004    0.00000
+ 5   C      1    0.13648    0.09869   -0.01636    0.35563
                             s
- 6   C      0    0.00000   -0.00071
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.00000   -0.00002    0.00003   -0.00000
+ 6   C      1    0.15408    0.13619    0.01635   -0.36778
                             s
- 7   C      0    0.14806   -0.38479
+ 7   C      0    0.00000    0.00000
                             px         pz         py
- 7   C      1    0.00000    0.00003   -0.00004   -0.00000
+ 7   C      1    0.15248   -0.13619   -0.08633   -0.35563
                             s
- 8   C      0    0.00017   -0.01290
+ 8   C      0    0.00000    0.00001
                             px         pz         py
- 8   C      1    0.00000   -0.00001    0.00002   -0.00000
+ 8   C      1    0.15245   -0.09869    0.08633    0.36778
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1733     2(Si  )   0.1733     3(Si  )   0.1733     4(Si  )   0.1733
-     5(C   )   0.1587     6(C   )   0.0000     7(C   )   0.1481     8(C   )   0.0002
+     1(Si  )   0.0979     2(Si  )   0.0859     3(Si  )   0.1155     4(Si  )   0.1052
+     5(C   )   0.1365     6(C   )   0.1541     7(C   )   0.1525     8(C   )   0.1525
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
 
       s         p         d         f
-    0.3069    0.6931    0.0000    0.0000
+    0.0000    1.0000    0.0000    0.0000
 
 
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25576E+01 E=-0.12794E-01 (  -0.348eV)
-
-NO  ATOM  L  POPULATION
-                            s
- 1   Si     0    0.00000   -0.00000
-                            px         pz         py
- 1   Si     1    0.17327   -0.26638    0.26438   -0.18003
-                            s
- 2   Si     0    0.00000   -0.00000
-                            px         pz         py
- 2   Si     1    0.17327    0.26639    0.26438    0.18004
-                            s
- 3   Si     0    0.00000    0.00000
-                            px         pz         py
- 3   Si     1    0.17326    0.26638   -0.26437   -0.18003
-                            s
- 4   Si     0    0.00000    0.00000
-                            px         pz         py
- 4   Si     1    0.17325   -0.26637   -0.26436    0.18004
-                            s
- 5   C      0    0.01468    0.12115
-                            px         pz         py
- 5   C      1    0.00000    0.00001    0.00002   -0.00000
-                            s
- 6   C      0    0.22376   -0.47303
-                            px         pz         py
- 6   C      1    0.00000   -0.00002   -0.00004    0.00001
-                            s
- 7   C      0    0.01404    0.11848
-                            px         pz         py
- 7   C      1    0.00000    0.00002    0.00001    0.00000
-                            s
- 8   C      0    0.05448    0.23340
-                            px         pz         py
- 8   C      1    0.00000   -0.00003   -0.00005    0.00000
-
-
-=== DISTRIBUTION ===
-
-     1(Si  )   0.1733     2(Si  )   0.1733     3(Si  )   0.1733     4(Si  )   0.1733
-     5(C   )   0.0147     6(C   )   0.2238     7(C   )   0.0140     8(C   )   0.0545
-
-
-== ANGULAR MOMENTUM POPULATIONS ===
-
-      s         p         d         f
-    0.3069    0.6931    0.0000    0.0000
-
-
-------------------------------------------------------------------------------
-
-
-*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25576E+01 E=-0.12794E-01 (  -0.348eV)
+*** ORBITAL=   8***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24422E+00 (   6.646eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.00000    0.00000
                             px         pz         py
- 1   Si     1    0.17326   -0.13572    0.11873    0.37516
+ 1   Si     1    0.12892    0.26470    0.10616    0.21815
                             s
- 2   Si     0    0.00000   -0.00000
+ 2   Si     0    0.00000    0.00000
                             px         pz         py
- 2   Si     1    0.17326    0.13572    0.11873   -0.37516
+ 2   Si     1    0.06837    0.17125   -0.10616   -0.16665
                             s
- 3   Si     0    0.00000    0.00000
+ 3   Si     0    0.00000   -0.00000
                             px         pz         py
- 3   Si     1    0.17326    0.13572   -0.11873    0.37516
+ 3   Si     1    0.09315   -0.17125    0.12741   -0.21815
                             s
- 4   Si     0    0.00000   -0.00000
+ 4   Si     0    0.00000    0.00000
                             px         pz         py
- 4   Si     1    0.17326   -0.13572   -0.11872   -0.37516
+ 4   Si     1    0.11407   -0.26469   -0.12741    0.16666
                             s
- 5   C      0    0.05682   -0.23836
+ 5   C      0    0.00000   -0.00001
                             px         pz         py
- 5   C      1    0.00000    0.00001   -0.00000   -0.00000
+ 5   C      1    0.17737   -0.17294   -0.29013   -0.25158
                             s
- 6   C      0    0.00645    0.08033
+ 6   C      0    0.00000    0.00000
                             px         pz         py
- 6   C      1    0.00000   -0.00002   -0.00003   -0.00000
+ 6   C      1    0.17330    0.11045    0.29013   -0.27736
                             s
- 7   C      0    0.06811   -0.26098
+ 7   C      0    0.00000   -0.00001
                             px         pz         py
- 7   C      1    0.00000    0.00001    0.00002   -0.00001
+ 7   C      1    0.10673   -0.11046    0.17675    0.25157
                             s
- 8   C      0    0.17557    0.41901
+ 8   C      0    0.00000    0.00001
                             px         pz         py
- 8   C      1    0.00000   -0.00000   -0.00001   -0.00002
+ 8   C      1    0.13808    0.17294   -0.17676    0.27736
 
 
 === DISTRIBUTION ===
 
-     1(Si  )   0.1733     2(Si  )   0.1733     3(Si  )   0.1733     4(Si  )   0.1733
-     5(C   )   0.0568     6(C   )   0.0065     7(C   )   0.0681     8(C   )   0.1756
+     1(Si  )   0.1289     2(Si  )   0.0684     3(Si  )   0.0932     4(Si  )   0.1141
+     5(C   )   0.1774     6(C   )   0.1733     7(C   )   0.1067     8(C   )   0.1381
 
 
 == ANGULAR MOMENTUM POPULATIONS ===
 
       s         p         d         f
-    0.3069    0.6931    0.0000    0.0000
+    0.0000    1.0000    0.0000    0.0000
 
 
 ------------------------------------------------------------------------------
 
 
-*** ORBITAL=  16***  SPIN=BOTH    SUM= 0.35590E+01 E=-0.21058E+00 (  -5.730eV)
+*** ORBITAL=   9***  SPIN=BOTH    SUM= 0.13380E+01 E= 0.24422E+00 (   6.646eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.06778   -0.17528    0.04172   -0.18792
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.13509    0.26651   -0.04172   -0.24964
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.10747   -0.26651   -0.03362    0.18791
+                            s
+ 4   Si     0    0.00000    0.00000
+                            px         pz         py
+ 4   Si     1    0.09418    0.17529    0.03361    0.24964
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.13125    0.26053    0.23057   -0.10105
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.12635    0.27036   -0.23057   -0.00964
+                            s
+ 7   C      0    0.00000   -0.00001
+                            px         pz         py
+ 7   C      1    0.17662   -0.27036    0.30547    0.10105
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.16128   -0.26053   -0.30547    0.00964
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0678     2(Si  )   0.1351     3(Si  )   0.1075     4(Si  )   0.0942
+     5(C   )   0.1312     6(C   )   0.1263     7(C   )   0.1766     8(C   )   0.1613
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.0000    1.0000    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  10***  SPIN=BOTH    SUM= 0.18407E+01 E= 0.68719E-01 (   1.870eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.13557   -0.36820
+                            px         pz         py
+ 1   Si     1    0.00000    0.00000    0.00003   -0.00000
+                            s
+ 2   Si     0    0.00843   -0.09180
+                            px         pz         py
+ 2   Si     1    0.00000    0.00000   -0.00003    0.00000
+                            s
+ 3   Si     0    0.08637    0.29388
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000    0.00001   -0.00000
+                            s
+ 4   Si     0    0.02759    0.16612
+                            px         pz         py
+ 4   Si     1    0.00000   -0.00000   -0.00000   -0.00000
+                            s
+ 5   C      0    0.00000   -0.00000
+                            px         pz         py
+ 5   C      1    0.18552   -0.17138   -0.39009   -0.06302
+                            s
+ 6   C      0    0.00000   -0.00000
+                            px         pz         py
+ 6   C      1    0.18552    0.17137   -0.39010    0.06303
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.18551    0.17136    0.39009   -0.06302
+                            s
+ 8   C      0    0.00000    0.00000
+                            px         pz         py
+ 8   C      1    0.18551   -0.17136    0.39009    0.06302
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1356     2(Si  )   0.0084     3(Si  )   0.0864     4(Si  )   0.0276
+     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2580    0.7420    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  11***  SPIN=BOTH    SUM= 0.18407E+01 E= 0.68719E-01 (   1.870eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00118    0.03437
+                            px         pz         py
+ 1   Si     1    0.00000    0.00001   -0.00000    0.00001
+                            s
+ 2   Si     0    0.00564    0.07511
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000    0.00001   -0.00001
+                            s
+ 3   Si     0    0.08724    0.29536
+                            px         pz         py
+ 3   Si     1    0.00000   -0.00000   -0.00000    0.00001
+                            s
+ 4   Si     0    0.16389   -0.40484
+                            px         pz         py
+ 4   Si     1    0.00000   -0.00000    0.00000    0.00000
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.18551   -0.31417    0.09284    0.27962
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.18551    0.31417    0.09284   -0.27963
+                            s
+ 7   C      0    0.00000    0.00000
+                            px         pz         py
+ 7   C      1    0.18551    0.31417   -0.09284    0.27962
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18551   -0.31417   -0.09284   -0.27962
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0012     2(Si  )   0.0056     3(Si  )   0.0872     4(Si  )   0.1639
+     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2580    0.7420    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  12***  SPIN=BOTH    SUM= 0.18407E+01 E= 0.68719E-01 (   1.870eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.05672    0.23815
+                            px         pz         py
+ 1   Si     1    0.00000   -0.00000    0.00002   -0.00000
+                            s
+ 2   Si     0    0.17940   -0.42355
+                            px         pz         py
+ 2   Si     1    0.00000   -0.00000   -0.00000   -0.00001
+                            s
+ 3   Si     0    0.01986    0.14094
+                            px         pz         py
+ 3   Si     1    0.00000    0.00000   -0.00002   -0.00000
+                            s
+ 4   Si     0    0.00198    0.04447
+                            px         pz         py
+ 4   Si     1    0.00000    0.00000   -0.00002    0.00001
+                            s
+ 5   C      0    0.00000    0.00000
+                            px         pz         py
+ 5   C      1    0.18551    0.23967   -0.15722    0.32148
+                            s
+ 6   C      0    0.00000    0.00000
+                            px         pz         py
+ 6   C      1    0.18550   -0.23967   -0.15722   -0.32148
+                            s
+ 7   C      0    0.00000   -0.00001
+                            px         pz         py
+ 7   C      1    0.18552   -0.23967    0.15723    0.32148
+                            s
+ 8   C      0    0.00000   -0.00000
+                            px         pz         py
+ 8   C      1    0.18551    0.23967    0.15723   -0.32148
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.0567     2(Si  )   0.1794     3(Si  )   0.0199     4(Si  )   0.0020
+     5(C   )   0.1855     6(C   )   0.1855     7(C   )   0.1855     8(C   )   0.1855
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.2580    0.7420    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  13***  SPIN=BOTH    SUM= 0.25575E+01 E=-0.12826E-01 (  -0.349eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17326    0.20447    0.35882   -0.05192
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17326   -0.20447    0.35882    0.05191
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17326   -0.20447   -0.35882   -0.05191
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17326    0.20447   -0.35882    0.05191
+                            s
+ 5   C      0    0.11583   -0.34034
+                            px         pz         py
+ 5   C      1    0.00000   -0.00000    0.00001   -0.00000
+                            s
+ 6   C      0    0.01884   -0.13727
+                            px         pz         py
+ 6   C      1    0.00000    0.00001   -0.00001    0.00000
+                            s
+ 7   C      0    0.16764    0.40944
+                            px         pz         py
+ 7   C      1    0.00000   -0.00001    0.00000    0.00000
+                            s
+ 8   C      0    0.00465    0.06818
+                            px         pz         py
+ 8   C      1    0.00000   -0.00001   -0.00000    0.00001
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1733     2(Si  )   0.1733     3(Si  )   0.1733     4(Si  )   0.1733
+     5(C   )   0.1158     6(C   )   0.0188     7(C   )   0.1676     8(C   )   0.0046
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3070    0.6930    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  14***  SPIN=BOTH    SUM= 0.25575E+01 E=-0.12826E-01 (  -0.349eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 1   Si     1    0.17326   -0.34353    0.21080    0.10397
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17326    0.34353    0.21080   -0.10396
+                            s
+ 3   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 3   Si     1    0.17326    0.34353   -0.21080    0.10396
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17326   -0.34353   -0.21080   -0.10396
+                            s
+ 5   C      0    0.00037    0.01915
+                            px         pz         py
+ 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+                            s
+ 6   C      0    0.08984   -0.29973
+                            px         pz         py
+ 6   C      1    0.00000   -0.00001   -0.00000    0.00000
+                            s
+ 7   C      0    0.02481   -0.15753
+                            px         pz         py
+ 7   C      1    0.00000    0.00001   -0.00000   -0.00001
+                            s
+ 8   C      0    0.19194    0.43811
+                            px         pz         py
+ 8   C      1    0.00000    0.00000   -0.00000   -0.00001
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1733     2(Si  )   0.1733     3(Si  )   0.1733     4(Si  )   0.1733
+     5(C   )   0.0004     6(C   )   0.0898     7(C   )   0.0248     8(C   )   0.1919
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3070    0.6930    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  15***  SPIN=BOTH    SUM= 0.25575E+01 E=-0.12826E-01 (  -0.349eV)
+
+NO  ATOM  L  POPULATION
+                            s
+ 1   Si     0    0.00000    0.00000
+                            px         pz         py
+ 1   Si     1    0.17326   -0.11591    0.00823   -0.39969
+                            s
+ 2   Si     0    0.00000    0.00000
+                            px         pz         py
+ 2   Si     1    0.17326    0.11591    0.00823    0.39969
+                            s
+ 3   Si     0    0.00000    0.00000
+                            px         pz         py
+ 3   Si     1    0.17326    0.11591   -0.00823   -0.39969
+                            s
+ 4   Si     0    0.00000   -0.00000
+                            px         pz         py
+ 4   Si     1    0.17326   -0.11591   -0.00823    0.39969
+                            s
+ 5   C      0    0.11403    0.33768
+                            px         pz         py
+ 5   C      1    0.00000   -0.00001    0.00000   -0.00002
+                            s
+ 6   C      0    0.12154   -0.34863
+                            px         pz         py
+ 6   C      1    0.00000   -0.00001    0.00000   -0.00002
+                            s
+ 7   C      0    0.03777    0.19434
+                            px         pz         py
+ 7   C      1    0.00000    0.00000   -0.00000    0.00002
+                            s
+ 8   C      0    0.03363   -0.18339
+                            px         pz         py
+ 8   C      1    0.00000   -0.00000   -0.00000    0.00001
+
+
+=== DISTRIBUTION ===
+
+     1(Si  )   0.1733     2(Si  )   0.1733     3(Si  )   0.1733     4(Si  )   0.1733
+     5(C   )   0.1140     6(C   )   0.1215     7(C   )   0.0378     8(C   )   0.0336
+
+
+== ANGULAR MOMENTUM POPULATIONS ===
+
+      s         p         d         f
+    0.3070    0.6930    0.0000    0.0000
+
+
+------------------------------------------------------------------------------
+
+
+*** ORBITAL=  16***  SPIN=BOTH    SUM= 0.35588E+01 E=-0.21059E+00 (  -5.731eV)
 
 NO  ATOM  L  POPULATION
                             s
  1   Si     0    0.15189   -0.38973
                             px         pz         py
- 1   Si     1    0.00000    0.00000    0.00000    0.00000
+ 1   Si     1    0.00000    0.00000    0.00000   -0.00000
                             s
  2   Si     0    0.15189   -0.38973
                             px         pz         py
- 2   Si     1    0.00000   -0.00000   -0.00000   -0.00001
+ 2   Si     1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  3   Si     0    0.15189   -0.38973
                             px         pz         py
- 3   Si     1    0.00000    0.00000    0.00000   -0.00000
+ 3   Si     1    0.00000    0.00000   -0.00000    0.00000
                             s
  4   Si     0    0.15189   -0.38973
                             px         pz         py
- 4   Si     1    0.00000   -0.00000    0.00000    0.00001
+ 4   Si     1    0.00000   -0.00000    0.00000    0.00000
                             s
  5   C      0    0.09811   -0.31323
                             px         pz         py
- 5   C      1    0.00000   -0.00000    0.00000   -0.00000
+ 5   C      1    0.00000    0.00000    0.00000    0.00000
                             s
  6   C      0    0.09811   -0.31323
                             px         pz         py
- 6   C      1    0.00000   -0.00000   -0.00000    0.00000
+ 6   C      1    0.00000   -0.00000   -0.00000   -0.00000
                             s
  7   C      0    0.09811   -0.31323
                             px         pz         py
@@ -17911,7 +18015,7 @@ NO  ATOM  L  POPULATION
                             s
  8   C      0    0.09811   -0.31323
                             px         pz         py
- 8   C      1    0.00000    0.00000    0.00000    0.00000
+ 8   C      1    0.00000   -0.00000    0.00000    0.00000
 
 
 === DISTRIBUTION ===
@@ -17924,30 +18028,30 @@ NO  ATOM  L  POPULATION
 
       s         p         d         f
     1.0000    0.0000    0.0000    0.0000
-
-
+ 
+ 
  ========================================
  |   POPULATION ANALYSIS ON EACH ATOM   |
  ========================================
-
-
+ 
+ 
 NO  ATOM  SPIN    TOTAL       s          p          d          f
- 1   Si     UP      1.51136    0.34534    1.16602
- 1   Si     DOWN    1.51136    0.34534    1.16602
- 2   Si     UP      1.51134    0.34534    1.16601
- 2   Si     DOWN    1.51134    0.34534    1.16601
- 3   Si     UP      1.51134    0.34534    1.16601
- 3   Si     DOWN    1.51134    0.34534    1.16601
- 4   Si     UP      1.51134    0.34533    1.16600
- 4   Si     DOWN    1.51134    0.34533    1.16600
- 5   C      UP      2.48866    0.32832    2.16033
- 5   C      DOWN    2.48866    0.32832    2.16033
- 6   C      UP      2.48866    0.32832    2.16033
- 6   C      DOWN    2.48866    0.32832    2.16033
- 7   C      UP      2.48866    0.32832    2.16033
- 7   C      DOWN    2.48866    0.32832    2.16033
- 8   C      UP      2.48866    0.32832    2.16033
- 8   C      DOWN    2.48866    0.32832    2.16033
+ 1   Si     UP      1.51136    0.34536    1.16601
+ 1   Si     DOWN    1.51136    0.34536    1.16601
+ 2   Si     UP      1.51136    0.34536    1.16601
+ 2   Si     DOWN    1.51136    0.34536    1.16601
+ 3   Si     UP      1.51136    0.34536    1.16601
+ 3   Si     DOWN    1.51136    0.34536    1.16601
+ 4   Si     UP      1.51136    0.34536    1.16601
+ 4   Si     DOWN    1.51136    0.34536    1.16601
+ 5   C      UP      2.48864    0.32833    2.16030
+ 5   C      DOWN    2.48864    0.32833    2.16030
+ 6   C      UP      2.48864    0.32833    2.16030
+ 6   C      DOWN    2.48864    0.32833    2.16030
+ 7   C      UP      2.48864    0.32833    2.16030
+ 7   C      DOWN    2.48864    0.32833    2.16030
+ 8   C      UP      2.48864    0.32833    2.16030
+ 8   C      DOWN    2.48864    0.32833    2.16030
 
 
 
@@ -17957,7 +18061,7 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
   UP       16.84%      83.16%       0.00%       0.00% 
   UP       16.84%      83.16%       0.00%       0.00% 
  TOTAL     16.84%      83.16%       0.00%       0.00% 
-
+ 
  *************************************************************
  **                                                         **
  **          PSPW Atomic Point Charge (APC) Analysis        **
@@ -17966,72 +18070,72 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
  **         (J. Chem. Phys. vol 103, page 7422, 1995)       **
  **                                                         **
  *************************************************************
-
+ 
  pspw_APC data structure
  -----------------------
- nga, ngs:                    3                   24
- Gc      :   2.5000000000000000     
- APC gamma:                    1  0.59999999999999998     
- APC gamma:                    2  0.90000000000000002     
- APC gamma:                    3   1.3500000000000001     
-
+ nga, ngs:                        3                       24
+ Gc      :    2.500000000000000     
+ APC gamma:                        1   0.6000000000000000     
+ APC gamma:                        2   0.9000000000000000     
+ APC gamma:                        3    1.350000000000000     
+ 
  charge analysis on each atom
  ----------------------------
 
     no  atom        Qelc        Qion      Qtotal
     --  ----     -------     -------     -------
-     1  Si        -3.030       4.000       0.970
-     2  Si        -3.030       4.000       0.970
-     3  Si        -3.030       4.000       0.970
-     4  Si        -3.030       4.000       0.970
-     5  C         -4.969       4.000      -0.969
-     6  C         -4.970       4.000      -0.970
-     7  C         -4.970       4.000      -0.970
-     8  C         -4.970       4.000      -0.970
+     1  Si        -2.586       4.000       1.414
+     2  Si        -2.586       4.000       1.414
+     3  Si        -2.586       4.000       1.414
+     4  Si        -2.586       4.000       1.414
+     5  C         -5.414       4.000      -1.414
+     6  C         -5.414       4.000      -1.414
+     7  C         -5.414       4.000      -1.414
+     8  C         -5.414       4.000      -1.414
      Total Q     -32.000      32.000       0.000
-
-
+ 
+ 
  gaussian coefficients of model density
  --------------------------------------
 
     no  atom     g=0.000     g=0.600     g=0.900     g=1.350
     --  ----     -------     -------     -------     -------
-     1  Si         4.000      -4.717      10.668      -8.981
-     2  Si         4.000      -4.720      10.675      -8.985
-     3  Si         4.000      -4.720      10.675      -8.985
-     4  Si         4.000      -4.724      10.681      -8.988
-     5  C          4.000       2.448      -3.677      -3.741
-     6  C          4.000       2.441      -3.663      -3.748
-     7  C          4.000       2.440      -3.663      -3.747
-     8  C          4.000       2.440      -3.663      -3.747
+     1  Si         4.000       2.149      -1.371      -3.364
+     2  Si         4.000       2.149      -1.371      -3.364
+     3  Si         4.000       2.149      -1.371      -3.364
+     4  Si         4.000       2.149      -1.371      -3.364
+     5  C          4.000       1.983      -2.340      -5.057
+     6  C          4.000       1.983      -2.340      -5.057
+     7  C          4.000       1.983      -2.340      -5.057
+     8  C          4.000       1.983      -2.340      -5.057
 
 
 === Electric Field at Atoms ===
 
-      1 Si   Atomic Electric Field =(    0.00000    0.00000    0.00000 )
-                    (ion)          =(   -0.00000   -0.00001   -0.00001 )
-                    (electronic)   =(    0.00000    0.00001    0.00001 )
-      2 Si   Atomic Electric Field =(   -0.00000   -0.00002   -0.00000 )
-                    (ion)          =(    0.00000    0.00006    0.00001 )
-                    (electronic)   =(   -0.00000   -0.00008   -0.00001 )
-      3 Si   Atomic Electric Field =(    0.00000   -0.00000   -0.00000 )
-                    (ion)          =(   -0.00000    0.00001   -0.00000 )
-                    (electronic)   =(    0.00000   -0.00002    0.00000 )
-      4 Si   Atomic Electric Field =(   -0.00000    0.00002    0.00000 )
-                    (ion)          =(    0.00000   -0.00006   -0.00000 )
-                    (electronic)   =(   -0.00000    0.00008    0.00000 )
-      5 C    Atomic Electric Field =(    0.00001    0.00003    0.00001 )
-                    (ion)          =(    0.00000   -0.00001   -0.00002 )
-                    (electronic)   =(    0.00001    0.00005    0.00003 )
-      6 C    Atomic Electric Field =(   -0.00000   -0.00002    0.00003 )
-                    (ion)          =(    0.00001    0.00001    0.00000 )
-                    (electronic)   =(   -0.00001   -0.00004    0.00003 )
-      7 C    Atomic Electric Field =(   -0.00002    0.00003   -0.00002 )
-                    (ion)          =(   -0.00000   -0.00001    0.00002 )
-                    (electronic)   =(   -0.00001    0.00005   -0.00003 )
-      8 C    Atomic Electric Field =(    0.00000   -0.00003   -0.00003 )
-                    (ion)          =(   -0.00001    0.00001    0.00000 )
-                    (electronic)   =(    0.00001   -0.00004   -0.00003 )
+      1 Si   Atomic Electric Field =(    0.00000    0.00000    0.00001 )
+                    (ion)          =(   -0.00000   -0.00000   -0.00002 )
+                    (electronic)   =(    0.00000    0.00000    0.00003 )
+      2 Si   Atomic Electric Field =(   -0.00000   -0.00000   -0.00001 )
+                    (ion)          =(    0.00000    0.00001    0.00002 )
+                    (electronic)   =(   -0.00000   -0.00001   -0.00003 )
+      3 Si   Atomic Electric Field =(    0.00000    0.00000   -0.00000 )
+                    (ion)          =(   -0.00000   -0.00000    0.00001 )
+                    (electronic)   =(    0.00000    0.00000   -0.00001 )
+      4 Si   Atomic Electric Field =(   -0.00000    0.00000    0.00000 )
+                    (ion)          =(    0.00000   -0.00001   -0.00000 )
+                    (electronic)   =(   -0.00001    0.00001    0.00001 )
+      5 C    Atomic Electric Field =(   -0.00000   -0.00003   -0.00001 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00000   -0.00003   -0.00001 )
+      6 C    Atomic Electric Field =(    0.00002    0.00002    0.00001 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00003    0.00002    0.00002 )
+      7 C    Atomic Electric Field =(   -0.00002    0.00003    0.00001 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(   -0.00002    0.00003    0.00001 )
+      8 C    Atomic Electric Field =(    0.00001   -0.00002   -0.00000 )
+                    (ion)          =(   -0.00000    0.00000   -0.00000 )
+                    (electronic)   =(    0.00001   -0.00003   -0.00000 )
 
  output psi filename:./SiC.stress.movecs
 
@@ -18039,39 +18143,44 @@ NO  ATOM  SPIN    TOTAL       s          p          d          f
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.482472E+00
-  main loop   :   0.186704E+01
-  epilogue    :   0.666578E+00
-  total       :   0.301608E+01
-  cputime/step:   0.239363E-01       (      78 evalulations,      34 linesearches)
+  prologue    :   0.132351E+00
+  main loop   :   0.405247E+01
+  epilogue    :   0.169844E+00
+  total       :   0.435466E+01
+  cputime/step:   0.719799E-02       (     563 evalulations,      72 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.301688E+01  0.386779E-01       100.0 %
-  i/o time                   :   0.775284E+00  0.993954E-02        25.7 %
-  FFTs                       :   0.249171E-01  0.319450E-03         0.8 %
-  dot products               :   0.101860E+00  0.130590E-02         3.4 %
-  geodesic                   :   0.185570E+00  0.237910E-02         6.2 %
-  ffm_dgemm                  :   0.207435E-01  0.265942E-03         0.7 %
-  fmf_dgemm                  :   0.143262E+00  0.183670E-02         4.7 %
-  m_diagonalize              :   0.350758E-02  0.449690E-04         0.1 %
-  exchange correlation       :   0.592172E-01  0.759195E-03         2.0 %
-  local pseudopotentials     :   0.747919E-03  0.958871E-05         0.0 %
-  non-local pseudopotentials :   0.177252E+00  0.227247E-02         5.9 %
-  hartree potentials         :   0.217001E-02  0.278207E-04         0.1 %
-  ion-ion interaction        :   0.337888E+00  0.433189E-02        11.2 %
-  structure factors          :   0.285179E-01  0.365614E-03         0.9 %
-  phase factors              :   0.183572E-04  0.235349E-06         0.0 %
-  masking and packing        :   0.418750E-01  0.536859E-03         1.4 %
-  queue fft                  :   0.240834E+00  0.308761E-02         8.0 %
-  queue fft (serial)         :   0.165309E+00  0.211935E-02         5.5 %
-  queue fft (message passing):   0.677848E-01  0.869036E-03         2.2 %
-
-     >>>  JOB COMPLETED     AT Fri May 17 10:59:39 2013  <<<
+  total time                 :   0.435674E+01  0.773844E-02       100.0 %
+  i/o time                   :   0.125957E+00  0.223724E-03         2.9 %
+  FFTs                       :   0.204445E+00  0.363134E-03         4.7 %
+  dot products               :   0.349950E+00  0.621581E-03         8.0 %
+  geodesic                   :   0.381547E+00  0.677704E-03         8.8 %
+  ffm_dgemm                  :   0.192485E-01  0.341892E-04         0.4 %
+  fmf_dgemm                  :   0.100298E+00  0.178150E-03         2.3 %
+  mmm_dgemm                  :   0.415311E-02  0.737675E-05         0.1 %
+  m_diagonalize              :   0.617545E-02  0.109688E-04         0.1 %
+  exchange correlation       :   0.168689E+00  0.299625E-03         3.9 %
+  local pseudopotentials     :   0.475614E-03  0.844785E-06         0.0 %
+  non-local pseudopotentials :   0.286213E+00  0.508372E-03         6.6 %
+  hartree potentials         :   0.103031E-01  0.183004E-04         0.2 %
+  ion-ion interaction        :   0.561122E-01  0.996664E-04         1.3 %
+  structure factors          :   0.354797E-01  0.630189E-04         0.8 %
+  phase factors              :   0.160010E-04  0.284210E-07         0.0 %
+  masking and packing        :   0.687786E+00  0.122164E-02        15.8 %
+  queue fft                  :   0.254368E+01  0.451808E-02        58.4 %
+  queue fft (serial)         :   0.487691E+00  0.866237E-03        11.2 %
+  queue fft (message passing):   0.202822E+01  0.360251E-02        46.6 %
+  non-local psp FFM          :   0.196668E+00  0.349322E-03         4.5 %
+  non-local psp FMF          :   0.504120E-01  0.895417E-04         1.2 %
+  non-local psp FFM A        :   0.132416E-01  0.235198E-04         0.3 %
+  non-local psp FFM B        :   0.107493E+00  0.190930E-03         2.5 %
+ 
+     >>>  JOB COMPLETED     AT Mon Jan 16 17:52:08 2023  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    6     -38.35684232 -1.3D-06  0.00036  0.00015  0.00052  0.00172     31.8
+@    6     -38.35684228 -1.2D-06  0.00030  0.00013  0.00045  0.00148     69.2
                                      ok       ok       ok       ok  
 
 
@@ -18082,64 +18191,64 @@ Time spent doing                        total          step       percent
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    6     -38.35684232 -1.3D-06  0.00036  0.00015  0.00052  0.00172     31.8
+@    6     -38.35684228 -1.2D-06  0.00030  0.00013  0.00045  0.00148     69.2
                                      ok       ok       ok       ok  
 
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 Si                  14.0000     4.08692171     4.08688885     4.08688532
-    2 Si                  14.0000     0.00001595     0.00025573     4.08695149
-    3 Si                  14.0000     8.17383619     4.08697813     8.17384638
-    4 Si                  14.0000     4.08693001     8.17361188     8.17383997
-    5 C                    6.0000     6.13051718     6.13042227     6.13018652
-    6 C                    6.0000     2.04361435     2.04348039     6.13061026
-    7 C                    6.0000     2.04329566     6.13045849     2.04361218
-    8 C                    6.0000     6.13028218     2.04341629     2.04323832
-
+    1 Si                  14.0000     4.08704176     4.08704708     4.08699144
+    2 Si                  14.0000     0.00000688     0.00002377     4.08711499
+    3 Si                  14.0000     8.17409358     4.08704493     0.00002191
+    4 Si                  14.0000     4.08705954     8.17406935     8.17408615
+    5 C                    6.0000     6.13056055     6.13049641     6.13055118
+    6 C                    6.0000     2.04359287     2.04358249     6.13061674
+    7 C                    6.0000     2.04346656     6.13063760     2.04354828
+    8 C                    6.0000     6.13059538     2.04345361     2.04352599
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
-      a1=<   8.174  -0.000   0.000 >
-      a2=<  -0.000   8.174   0.000 >
-      a3=<   0.000   0.000   8.174 >
+ 
+      a1=<   8.174   0.000  -0.000 >
+      a2=<   0.000   8.174   0.000 >
+      a3=<  -0.000   0.000   8.174 >
       a=       8.174 b=      8.174 c=       8.174
       alpha=  90.000 beta=  90.000 gamma=  90.000
-      omega=   546.1
-
+      omega=   546.2
+ 
       reciprocal lattice vectors in a.u.
-
-      b1=<   0.769   0.000  -0.000 >
-      b2=<   0.000   0.769  -0.000 >
-      b3=<  -0.000  -0.000   0.769 >
-
+ 
+      b1=<   0.769  -0.000   0.000 >
+      b2=<  -0.000   0.769  -0.000 >
+      b3=<   0.000  -0.000   0.769 >
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Si                27.976930
       C                 12.000000
-
-
+ 
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |       a.u.
  ------------------------------------------------------------------------------
-    5 C                |   1 Si               |     3.53941  |     3.53941
-    5 C                |   3 Si               |     3.53940  |     3.53940
-    5 C                |   4 Si               |     3.53941  |     3.53941
-    6 C                |   1 Si               |     3.53941  |     3.53941
-    6 C                |   2 Si               |     3.53944  |     3.53944
-    7 C                |   1 Si               |     3.53943  |     3.53943
-    8 C                |   1 Si               |     3.53943  |     3.53943
+    5 C                |   1 Si               |     3.53946  |     3.53946
+    5 C                |   4 Si               |     3.53951  |     3.53951
+    6 C                |   1 Si               |     3.53947  |     3.53947
+    6 C                |   2 Si               |     3.53953  |     3.53953
+    7 C                |   1 Si               |     3.53951  |     3.53951
+    8 C                |   1 Si               |     3.53951  |     3.53951
+    8 C                |   3 Si               |     3.53950  |     3.53950
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          7
  ==============================================================================
@@ -18157,84 +18266,100 @@ Time spent doing                        total          step       percent
     6 C                |   1 Si               |   7 C                |   109.47
     6 C                |   1 Si               |   8 C                |   109.47
     7 C                |   1 Si               |   8 C                |   109.47
-    1 Si               |   5 C                |   3 Si               |   109.47
     1 Si               |   5 C                |   4 Si               |   109.47
-    3 Si               |   5 C                |   4 Si               |   109.46
-    1 Si               |   6 C                |   2 Si               |   109.46
+    1 Si               |   6 C                |   2 Si               |   109.47
+    1 Si               |   8 C                |   3 Si               |   109.47
  ------------------------------------------------------------------------------
-                            number of included internuclear angles:         10
+                            number of included internuclear angles:          9
  ==============================================================================
 
 
 
 
- Task  times  cpu:       21.2s     wall:       26.0s
+ Task  times  cpu:       58.3s     wall:       62.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls:    8        8      376       20        0        0        0        0     
-number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00
-bytes total:             4.14e+05 1.64e+05 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 65536 bytes
 MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+heap block 'sw1t', handle 376, address 0x136a6408:
+	type of elements:		double precision
+	number of elements:		32
+	address of client space:	0x136a6480
+	index for client space:		9678969
+	total number of bytes:		384
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         0	         0
-	maximum number of blocks	       298	        17
-	current total bytes		         0	         0
-	maximum total bytes		   7627112	    800096
-	maximum total K-bytes		      7628	       801
-	maximum total M-bytes		         8	         1
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-
-
+	current number of blocks	         1	         0
+	maximum number of blocks	       306	        18
+	current total bytes		       384	         0
+	maximum total bytes		   4022720	    800104
+	maximum total K-bytes		      4023	       801
+	maximum total M-bytes		         5	         1
+ 
+ 
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
-
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
+ 
           E. 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,
-     F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati,
-    J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, 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,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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,
+   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. Wong, Z. Zhang.
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:       26.3s     wall:       31.8s
+ Total times  cpu:       63.4s     wall:       69.2s
diff --git a/QA/tests/ritddft_h2o/ritddft_h2o.out b/QA/tests/ritddft_h2o/ritddft_h2o.out
index 36f7b2d79d..f7d3bce2f7 100644
--- a/QA/tests/ritddft_h2o/ritddft_h2o.out
+++ b/QA/tests/ritddft_h2o/ritddft_h2o.out
@@ -1,27 +1,27 @@
- argument  1 = ri-tddft_h2o.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = ritddft_h2o.nw
+  NWChem w/ OpenMP: maximum threads =    8
                                          
                                          
- 
- 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
- 
- 
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2020
+
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -37,21 +37,21 @@
            Job information
            ---------------
 
-    hostname        = dmejiar-VirtualBox
+    hostname        = WE41476
     program         = nwchem
-    date            = Wed Jan 26 13:03:53 2022
+    date            = Wed Jul 12 16:35:11 2023
 
-    compiled        = Wed_Jan_26_13:03:43_2022
-    source          = /home/dmejiar/Software/nwchem_intel_master
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3214-g926242d147
+    compiled        = Wed_Jul_12_16:28:54_2023
+    source          = /Users/meji656/Sources/nwchem_bse
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4850-g011c901253
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = ri-tddft_h2o.nw
-    prefix          = h2o.
-    data base       = ./h2o.db
+    input           = ritddft_h2o.nw
+    prefix          = ritddft_h2o.
+    data base       = ./ritddft_h2o.db
     status          = startup
-    nproc           =        2
+    nproc           =        1
     time left       =     -1s
 
 
@@ -69,19 +69,19 @@
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
-                                 B3LYP/6-31G* H2O
-                                 ----------------
+
+
+                                  BLYP/6-31G* H2O
+                                  ---------------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
@@ -91,27 +91,27 @@
           ------
           auto-z
           ------
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.11920704
     2 H                    1.0000     0.75933475     0.00000000    -0.47682817
     3 H                    1.0000    -0.75933475     0.00000000    -0.47682817
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       9.1194413826
 
@@ -120,33 +120,33 @@
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       0.96532
     2 Stretch                  1     3                       0.96532
     3 Bend                     2     1     3               103.74015
- 
- 
+
+
             XYZ format geometry
             -------------------
      3
@@ -154,7 +154,7 @@
  O                     0.00000000     0.00000000     0.11920704
  H                     0.75933475     0.00000000    -0.47682817
  H                    -0.75933475     0.00000000    -0.47682817
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -198,14 +198,14 @@
  *                  Weigend Coulomb Fitting           on all atoms 
 
 
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
-                                 B3LYP/6-31G* H2O
- 
- 
+
+
+                                  BLYP/6-31G* H2O
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   O (Oxygen)
@@ -218,21 +218,21 @@
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -240,9 +240,9 @@
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -266,38 +266,38 @@
   1 S  5.78366425E+01  3.608024
   1 S  2.43864983E+01  2.373787
   1 S  1.06622662E+01  0.048941
- 
+
   2 S  4.80704370E+00  1.000000
- 
+
   3 S  2.22107700E+00  1.000000
- 
+
   4 S  1.04477950E+00  1.000000
- 
+
   5 S  4.96842500E-01  1.000000
- 
+
   6 S  2.37138400E-01  1.000000
- 
+
   7 P  6.42613382E+01 -0.012666
   7 P  1.63006076E+01 -0.037874
- 
+
   8 P  4.35505420E+00  1.000000
- 
+
   9 P  1.20195540E+00  1.000000
- 
+
  10 P  3.35419600E-01  1.000000
- 
+
  11 D  9.21466110E+00 -0.059791
  11 D  2.84352510E+00 -0.084672
- 
+
  12 D  9.95575900E-01  1.000000
- 
+
  13 D  3.64944100E-01  1.000000
- 
+
  14 F  2.64201150E+00  1.000000
  14 F  7.34561300E-01  1.000000
- 
+
  15 G  1.39310000E+00  1.000000
- 
+
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -305,16 +305,16 @@
   1 S  1.56752927E+01  0.018689
   1 S  3.60635780E+00  0.063167
   1 S  1.20800160E+00  0.120461
- 
+
   2 S  4.72679400E-01  1.000000
- 
+
   3 S  2.01810000E-01  1.000000
- 
+
   4 P  2.02813650E+00  1.000000
   4 P  5.35873000E-01  1.000000
- 
+
   5 D  2.21651240E+00  1.000000
- 
+
 
 
  Summary of "cd basis" -> "cd basis" (spherical)
@@ -337,14 +337,14 @@
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         10
         a2          1
         b1          5
         b2          3
- 
+
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -365,12 +365,12 @@
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                     Becke 1988 Exchange Functional  1.000          
               Lee-Yang-Parr Correlation Functional  1.000          
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -383,7 +383,7 @@
           Grid pruning is: on 
           Number of quadrature shells:   139
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -398,7 +398,7 @@
           dE  on:    start            ASAP                start   
           dE off:    2 iters         50 iters            50 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -407,12 +407,12 @@
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-08
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.75081731
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -421,109 +421,110 @@
  2-e energy   =      36.589689
  HOMO         =      -0.467882
  LUMO         =       0.112436
- 
- 
+
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2      
- 
+
   Orbital symmetries:
- 
+
      1 a1          2 a1          3 b1          4 a1          5 b2      
      6 a1          7 b1          8 b1          9 a1         10 b2      
     11 a1         12 b1         13 a1         14 a1         15 a2      
- 
-   Time after variat. SCF:      0.1
- 
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./ritddft_h2o.movecs
+   Time after variat. SCF:      0.2
+
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:           25631.
             This is reduced with Schwarz screening to:           21087.
-            Incore requires a per proc buffer size of:           16544.
+            Incore requires a per proc buffer size of:           21088.
           Minimum dble words available (all nodes) is:        52419548
-                   This is reduced (for later use) to:        52231435
-                      proc 0 Suggested buffer size is:           16544
-                         Max Suggested buffer size is:           16544
+                   This is reduced (for later use) to:        52228908
+                      proc 0 Suggested buffer size is:           21088
+                         Max Suggested buffer size is:           21088
                               no. integral batches is:            1000
 
-           0.017 MW buffer allocated for incore 3-center 
+           0.021 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
    Time prior to 1st pass:      0.2
 
- Grid_pts file          = ./h2o.gridpts.0
+ Grid_pts file          = ./ritddft_h2o.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     12        Max. recs in file   =    103909
+ Max. records in memory =     23        Max. recs in file   =    374791
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       26.06            26057828
-          Stack Space remaining (MW):       26.20            26196572
+           Heap Space remaining (MW):       25.92            25922644
+          Stack Space remaining (MW):       26.19            26192028
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -76.3481994584 -8.55D+01  5.57D-02  4.10D-01     0.2
- d= 0,ls=0.0,diis     2    -76.3151441696  3.31D-02  3.15D-02  7.82D-01     0.3
- d= 0,ls=0.0,diis     3    -76.3860643246 -7.09D-02  3.79D-03  2.54D-02     0.4
- d= 0,ls=0.0,diis     4    -76.3882627090 -2.20D-03  5.13D-04  2.45D-04     0.4
- d= 0,ls=0.0,diis     5    -76.3882876850 -2.50D-05  3.58D-05  3.61D-07     0.4
- d= 0,ls=0.0,diis     6    -76.3882877361 -5.11D-08  3.25D-06  1.06D-08     0.5
+ d= 0,ls=0.0,diis     1    -76.3481994582 -8.55D+01  5.57D-02  4.10D-01     0.4
+ d= 0,ls=0.0,diis     2    -76.3151441730  3.31D-02  3.15D-02  7.82D-01     0.4
+ d= 0,ls=0.0,diis     3    -76.3860643239 -7.09D-02  3.79D-03  2.54D-02     0.5
+ d= 0,ls=0.0,diis     4    -76.3882627091 -2.20D-03  5.13D-04  2.45D-04     0.5
+ d= 0,ls=0.0,diis     5    -76.3882876851 -2.50D-05  3.58D-05  3.61D-07     0.6
+ d= 0,ls=0.0,diis     6    -76.3882877361 -5.11D-08  3.25D-06  1.06D-08     0.6
 
 
-         Total DFT energy =      -76.388287736057
-      One electron energy =     -122.976410286073
-           Coulomb energy =       46.792865278795
-    Exchange-Corr. energy =       -9.324184111330
+         Total DFT energy =      -76.388287736147
+      One electron energy =     -122.976410282320
+           Coulomb energy =       46.792865274559
+    Exchange-Corr. energy =       -9.324184110938
  Nuclear repulsion energy =        9.119441382552
 
- Numeric. integr. density =       10.000001114371
+ Numeric. integr. density =       10.000001114461
+
+     Total iterative time =      0.4s
 
-     Total iterative time =      0.3s
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      a1                3.0          3.0
                      a2                0.0          0.0
                      b1                1.0          1.0
                      b2                1.0          1.0
- 
- 
+
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
+
  Vector    1  Occ=2.000000D+00  E=-1.878374D+01  Symmetry=a1
-              MO Center= -1.1D-13, -1.7D-15,  1.2D-01, r^2= 1.5D-02
+              MO Center=  5.4D-15,  2.4D-15,  1.2D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.992563  1 O  s                  2      0.027253  1 O  s          
- 
+
  Vector    2  Occ=2.000000D+00  E=-9.008774D-01  Symmetry=a1
-              MO Center= -1.8D-10, -1.2D-12, -9.9D-02, r^2= 5.0D-01
+              MO Center= -4.1D-11, -1.2D-12, -9.9D-02, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.466992  1 O  s                  6      0.435159  1 O  s          
      1     -0.208835  1 O  s                 16      0.143516  2 H  s          
     18      0.143516  3 H  s                  5     -0.139164  1 O  pz         
      9     -0.062392  1 O  pz         
- 
+
  Vector    3  Occ=2.000000D+00  E=-4.584791D-01  Symmetry=b1
-              MO Center=  1.3D-10, -2.0D-13, -1.1D-01, r^2= 7.9D-01
+              MO Center=  8.4D-11, -2.4D-13, -1.1D-01, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.519813  1 O  px                 7      0.256367  1 O  px         
     16      0.240621  2 H  s                 18     -0.240621  3 H  s          
     17      0.151405  2 H  s                 19     -0.151405  3 H  s          
     12     -0.066515  1 O  dxz        
- 
+
  Vector    4  Occ=2.000000D+00  E=-3.081121D-01  Symmetry=a1
-              MO Center= -7.3D-11, -1.1D-12,  2.1D-01, r^2= 7.0D-01
+              MO Center=  9.4D-12, -7.0D-13,  2.1D-01, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.550018  1 O  pz                 6      0.441317  1 O  s          
@@ -531,16 +532,16 @@
     16     -0.143969  2 H  s                 18     -0.143969  3 H  s          
     17     -0.123648  2 H  s                 19     -0.123648  3 H  s          
      1     -0.092849  1 O  s                 15     -0.054623  1 O  dzz        
- 
+
  Vector    5  Occ=2.000000D+00  E=-2.250569D-01  Symmetry=b2
-              MO Center= -1.9D-11,  1.8D-12,  9.8D-02, r^2= 5.9D-01
+              MO Center=  2.2D-12,  1.9D-12,  9.8D-02, r^2= 5.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.645196  1 O  py                 8      0.505363  1 O  py         
     14     -0.061977  1 O  dyz        
- 
+
  Vector    6  Occ=0.000000D+00  E= 3.643892D-02  Symmetry=a1
-              MO Center= -1.0D-09, -5.7D-13, -6.1D-01, r^2= 2.4D+00
+              MO Center=  1.7D-10, -1.9D-13, -6.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.237453  1 O  s                 17     -0.957010  2 H  s          
@@ -548,27 +549,27 @@
      5     -0.295880  1 O  pz                 2      0.131674  1 O  s          
     16     -0.105421  2 H  s                 18     -0.105421  3 H  s          
      1     -0.100973  1 O  s                 13     -0.056974  1 O  dyy        
- 
+
  Vector    7  Occ=0.000000D+00  E= 1.199179D-01  Symmetry=b1
-              MO Center=  1.1D-09, -3.7D-14, -5.5D-01, r^2= 2.4D+00
+              MO Center= -2.4D-10, -1.7D-14, -5.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      1.258723  2 H  s                 19     -1.258723  3 H  s          
      7     -0.742295  1 O  px                 3     -0.434073  1 O  px         
     16      0.119053  2 H  s                 18     -0.119053  3 H  s          
     12      0.031772  1 O  dxz        
- 
+
  Vector    8  Occ=0.000000D+00  E= 7.252432D-01  Symmetry=b1
-              MO Center= -1.0D-09, -4.2D-14, -1.7D-01, r^2= 1.6D+00
+              MO Center=  4.7D-10,  1.6D-13, -1.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.840631  2 H  s                 18     -0.840631  3 H  s          
     17     -0.689314  2 H  s                 19      0.689314  3 H  s          
      7     -0.389875  1 O  px                12     -0.335980  1 O  dxz        
      3     -0.190333  1 O  px         
- 
+
  Vector    9  Occ=0.000000D+00  E= 8.016614D-01  Symmetry=a1
-              MO Center=  9.4D-10,  3.2D-13, -1.6D-01, r^2= 1.3D+00
+              MO Center= -4.0D-10, -2.6D-12, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.741921  1 O  pz                16      0.678755  2 H  s          
@@ -576,16 +577,16 @@
     19     -0.550336  3 H  s                  9     -0.451663  1 O  pz         
     10      0.152292  1 O  dxx                6      0.107095  1 O  s          
      2     -0.101101  1 O  s                 13     -0.100058  1 O  dyy        
- 
+
  Vector   10  Occ=0.000000D+00  E= 8.355048D-01  Symmetry=b2
-              MO Center= -1.3D-12, -1.0D-11,  1.2D-01, r^2= 1.1D+00
+              MO Center= -2.1D-14,  1.1D-12,  1.2D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8     -1.038940  1 O  py                 4      0.959019  1 O  py         
     14      0.028927  1 O  dyz        
- 
+
  Vector   11  Occ=0.000000D+00  E= 8.481630D-01  Symmetry=a1
-              MO Center= -2.1D-10,  8.5D-12,  2.6D-01, r^2= 1.5D+00
+              MO Center=  6.5D-12,  5.8D-13,  2.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.328606  1 O  s                  9      0.827080  1 O  pz         
@@ -593,17 +594,17 @@
     16      0.519331  2 H  s                 18      0.519331  3 H  s          
     17     -0.391407  2 H  s                 19     -0.391407  3 H  s          
     13     -0.320835  1 O  dyy               15     -0.263202  1 O  dzz        
- 
+
  Vector   12  Occ=0.000000D+00  E= 1.005367D+00  Symmetry=b1
-              MO Center=  2.9D-10, -1.4D-22,  1.1D-01, r^2= 1.5D+00
+              MO Center= -4.7D-11, -1.5D-23,  1.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.653027  1 O  px                 3     -0.976215  1 O  px         
     17     -0.937817  2 H  s                 19      0.937817  3 H  s          
     12      0.036368  1 O  dxz        
- 
+
  Vector   13  Occ=0.000000D+00  E= 1.147605D+00  Symmetry=a1
-              MO Center= -3.5D-12,  1.9D-12, -3.6D-01, r^2= 1.4D+00
+              MO Center=  7.2D-12,  9.4D-13, -3.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      3.621801  1 O  s                  2     -1.473352  1 O  s          
@@ -611,9 +612,9 @@
     19     -0.782275  3 H  s                 10     -0.657813  1 O  dxx        
     15     -0.388927  1 O  dzz                5      0.377448  1 O  pz         
     16     -0.349651  2 H  s                 18     -0.349651  3 H  s          
- 
+
  Vector   14  Occ=0.000000D+00  E= 1.670951D+00  Symmetry=a1
-              MO Center=  1.0D-11,  6.6D-14,  1.7D-01, r^2= 6.2D-01
+              MO Center= -1.4D-12, -3.7D-14,  1.7D-01, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      1.007441  1 O  dzz               10     -0.594433  1 O  dxx        
@@ -621,21 +622,21 @@
      9      0.147825  1 O  pz                 2      0.094078  1 O  s          
     16      0.084183  2 H  s                 18      0.084183  3 H  s          
     17      0.044669  2 H  s                 19      0.044669  3 H  s          
- 
+
  Vector   15  Occ=0.000000D+00  E= 1.688126D+00  Symmetry=a2
-              MO Center=  1.9D-11,  2.3D-13,  1.2D-01, r^2= 6.1D-01
+              MO Center= -2.9D-12, -1.4D-14,  1.2D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.732051  1 O  dxy        
- 
+
  Vector   16  Occ=0.000000D+00  E= 1.722208D+00  Symmetry=b2
-              MO Center=  8.0D-13,  1.8D-13,  1.4D-01, r^2= 6.1D-01
+              MO Center=  7.6D-13,  7.8D-15,  1.4D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.730700  1 O  dyz                8      0.035462  1 O  py         
- 
+
  Vector   17  Occ=0.000000D+00  E= 2.217443D+00  Symmetry=a1
-              MO Center=  2.3D-11,  2.1D-13,  3.2D-03, r^2= 8.3D-01
+              MO Center= -1.3D-11,  1.6D-13,  3.2D-03, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.551053  1 O  s                 13     -1.130940  1 O  dyy        
@@ -643,18 +644,18 @@
      9     -0.744046  1 O  pz                10      0.740561  1 O  dxx        
      2     -0.520281  1 O  s                 17     -0.145808  2 H  s          
     19     -0.145808  3 H  s                 15      0.072180  1 O  dzz        
- 
+
  Vector   18  Occ=0.000000D+00  E= 2.510041D+00  Symmetry=b1
-              MO Center=  1.5D-11,  5.1D-14,  6.5D-02, r^2= 8.6D-01
+              MO Center= -8.3D-12,  1.1D-13,  6.5D-02, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      2.210722  1 O  dxz               16      0.928341  2 H  s          
     18     -0.928341  3 H  s                  7     -0.852386  1 O  px         
     17     -0.046642  2 H  s                 19      0.046642  3 H  s          
      3      0.035186  1 O  px         
- 
+
  Vector   19  Occ=0.000000D+00  E= 3.464582D+00  Symmetry=a1
-              MO Center=  4.3D-13, -4.9D-14,  1.2D-01, r^2= 1.0D+00
+              MO Center=  1.9D-12,  1.1D-13,  1.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      3.720772  1 O  s                 13     -1.583571  1 O  dyy        
@@ -662,7 +663,7 @@
     17     -0.562055  2 H  s                 19     -0.562055  3 H  s          
      1     -0.468722  1 O  s                  9     -0.337175  1 O  pz         
      2      0.272631  1 O  s                  5      0.117606  1 O  pz         
- 
+
 
  center of mass
  --------------
@@ -673,32 +674,32 @@
            2.270969023714           0.000000000000           0.000000000000
            0.000000000000           6.421267634361           0.000000000000
            0.000000000000           0.000000000000           4.150298610647
- 
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
- 
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+
+     1   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     -0.795438     -0.397719     -0.397719      0.000000
- 
+
      2   2 0 0     -3.247208     -3.682641     -3.682641      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     -5.350722     -2.675361     -2.675361      0.000000
      2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
      2   0 0 2     -4.478893     -3.254366     -3.254366      2.029839
- 
+
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
-                                 B3LYP/6-31G* H2O
- 
- 
+
+
+                                  BLYP/6-31G* H2O
+
+
             General Information
             -------------------
            No. of orbitals :      38
@@ -713,12 +714,12 @@
         Use of symmetry is : off
       Symmetry adaption is : on 
          Schwarz screening :  0.10D-07
- 
+
               XC Information
               --------------
              Becke 1988 Exchange Functional   1.00          
        Lee-Yang-Parr Correlation Functional   1.00          
- 
+
              TDDFT Information
              -----------------
           Calculation type : TDDFT             
@@ -734,16 +735,16 @@
       Symmetry restriction : off
                  Algorithm : Optimal
         Davidson threshold :  0.10D-03
- 
+
             Memory Information
             ------------------
-          Available GA space size is         104857239 doubles
+          Available GA space size is          52428439 doubles
           Available MA space size is          52419700 doubles
           Length of a trial vector is           70
           Algorithm : Incore multiple tensor contraction
           Estimated peak GA usage is           2302004 doubles
           Estimated peak MA usage is            282000 doubles
- 
+
    20 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
@@ -775,40 +776,42 @@
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     20       0     0.66E+00   0.10+100        0.4
-    2     40       2     0.64E-01   0.20E+00        0.5
-    3     70      20     0.12E-08   0.82E-02        0.7
+    1     20       0     0.66E+00   0.10+100        1.3
+    2     40       2     0.64E-01   0.20E+00        1.3
+    3     70      20     0.12E-08   0.82E-02        1.9
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state a1        -76.388287736057 a.u.
- 
+
+  Ground state a1        -76.388287736147 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet a1             0.273881421 a.u.                7.4527 eV 
+  Root   1 singlet b2             0.273881421 a.u.                7.4527 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.26491   Z  0.00000
+     Transition Moments    X  0.00000   Y -0.26491   Z -0.00000
      Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ  0.06048  ZZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.06048  ZZ -0.00000
      Dipole Oscillator Strength                    0.0128137036
      Electric Quadrupole                           0.0000000004
      Magnetic Dipole                               0.0000001323
      Total Oscillator Strength                     0.0128138362
- 
+
      Occ.    5  b2  ---  Virt.    6  a1  -1.00003 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   2 singlet b2             0.350385000 a.u.                9.5345 eV 
+  Root   2 singlet a2             0.350385000 a.u.                9.5345 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.22711  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.22711  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000118
      Magnetic Dipole                               0.0000003524
      Total Oscillator Strength                     0.0000003643
- 
-     Occ.    5  b2  ---  Virt.    7  b1   0.99999 X
+
+     Occ.    5  b2  ---  Virt.    7  b1  -0.99999 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   3 singlet b2             0.366655722 a.u.                9.9772 eV 
+  Root   3 singlet a1             0.366655722 a.u.                9.9772 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X -0.00000   Y  0.00000   Z -0.60853
      Transition Moments   XX  0.66122  XY -0.00000  XZ  0.00000
@@ -817,46 +820,49 @@
      Electric Quadrupole                           0.0000000211
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0905161616
- 
+
      Occ.    3  b1  ---  Virt.    7  b1   0.11959 X
      Occ.    4  a1  ---  Virt.    6  a1  -0.99242 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   4 singlet b2             0.449805749 a.u.               12.2398 eV 
+  Root   4 singlet b1             0.449805749 a.u.               12.2398 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.48729   Y -0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.59345
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Transition Moments    X  0.48729   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.59345
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0712033691
      Electric Quadrupole                           0.0000001707
      Magnetic Dipole                               0.0000005931
-     Total Oscillator Strength                     0.0712041329
- 
+     Total Oscillator Strength                     0.0712041328
+
      Occ.    3  b1  ---  Virt.    6  a1  -0.19562 X
      Occ.    4  a1  ---  Virt.    7  b1   0.97926 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   5 singlet b2             0.523990295 a.u.               14.2585 eV 
+  Root   5 singlet b1             0.523990296 a.u.               14.2585 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -1.04904   Y -0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.95625
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Transition Moments    X  1.04904   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.95625
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.3844297456
      Electric Quadrupole                           0.0000007006
      Magnetic Dipole                               0.0000000318
      Total Oscillator Strength                     0.3844304780
- 
-     Occ.    3  b1  ---  Virt.    6  a1  -0.97946 X
-     Occ.    4  a1  ---  Virt.    7  b1  -0.19411 X
+
+     Occ.    3  b1  ---  Virt.    6  a1   0.97946 X
+     Occ.    4  a1  ---  Virt.    7  b1   0.19411 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   6 singlet b2             0.641497904 a.u.               17.4561 eV 
+  Root   6 singlet a1             0.641497904 a.u.               17.4561 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z -0.68368
      Transition Moments   XX  1.88345  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.08181  YZ -0.00000  ZZ  0.58686
+     Transition Moments   YY  0.08181  YZ  0.00000  ZZ  0.58686
      Dipole Oscillator Strength                    0.1998964304
      Electric Quadrupole                           0.0000012142
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.1998976446
- 
+
      Occ.    2  a1  ---  Virt.    6  a1  -0.10741 X
      Occ.    3  b1  ---  Virt.    7  b1  -0.97573 X
      Occ.    3  b1  ---  Virt.    7  b1   0.05047 Y
@@ -865,163 +871,174 @@
      Occ.    4  a1  ---  Virt.    9  a1  -0.07697 X
      Occ.    4  a1  ---  Virt.   11  a1   0.06023 X
      Occ.    5  b2  ---  Virt.   10  b2  -0.12211 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   7 singlet b2             0.951937544 a.u.               25.9035 eV 
+  Root   7 singlet a2             0.951937544 a.u.               25.9035 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.48888  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Transition Moments   XX -0.00000  XY  0.48888  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000010979
      Magnetic Dipole                               0.0000007478
      Total Oscillator Strength                     0.0000018457
- 
-     Occ.    5  b2  ---  Virt.    8  b1  -0.99994 X
+
+     Occ.    5  b2  ---  Virt.    8  b1   0.99994 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   8 singlet b2             0.975222014 a.u.               26.5372 eV 
+  Root   8 singlet a1             0.975222014 a.u.               26.5372 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.24857
-     Transition Moments   XX  0.88163  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.18452  YZ  0.00000  ZZ  0.48685
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.24857
+     Transition Moments   XX -0.88163  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.18452  YZ  0.00000  ZZ -0.48685
      Dipole Oscillator Strength                    0.0401718579
      Electric Quadrupole                           0.0000014350
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0401732929
- 
-     Occ.    2  a1  ---  Virt.    6  a1   0.95263 X
-     Occ.    3  b1  ---  Virt.    7  b1  -0.06155 X
-     Occ.    4  a1  ---  Virt.    9  a1  -0.08822 X
-     Occ.    5  b2  ---  Virt.   10  b2  -0.27451 X
+
+     Occ.    2  a1  ---  Virt.    6  a1  -0.95263 X
+     Occ.    3  b1  ---  Virt.    7  b1   0.06155 X
+     Occ.    4  a1  ---  Virt.    9  a1   0.08822 X
+     Occ.    5  b2  ---  Virt.   10  b2   0.27451 X
+ b2  
   ----------------------------------------------------------------------------
   Root   9 singlet b2             1.041191099 a.u.               28.3323 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.41057   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.34589  ZZ -0.00000
-     Dipole Oscillator Strength                    0.1170101340
+     Transition Moments    X  0.00000   Y  0.41057   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.34589  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1170101339
      Electric Quadrupole                           0.0000007191
      Magnetic Dipole                               0.0000003735
      Total Oscillator Strength                     0.1170112266
- 
-     Occ.    5  b2  ---  Virt.    9  a1  -0.96228 X
-     Occ.    5  b2  ---  Virt.   11  a1   0.26546 X
+
+     Occ.    5  b2  ---  Virt.    9  a1   0.96228 X
+     Occ.    5  b2  ---  Virt.   11  a1  -0.26546 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  10 singlet b2             1.043122816 a.u.               28.3848 eV 
+  Root  10 singlet b1             1.043122816 a.u.               28.3848 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.41568   Y -0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.41345
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.1201595379
+     Transition Moments    X -0.41568   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.41345
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1201595380
      Electric Quadrupole                           0.0000010332
      Magnetic Dipole                               0.0000012374
-     Total Oscillator Strength                     0.1201618085
- 
-     Occ.    2  a1  ---  Virt.    7  b1  -0.88952 X
-     Occ.    3  b1  ---  Virt.    9  a1   0.07560 X
-     Occ.    3  b1  ---  Virt.   11  a1   0.05716 X
-     Occ.    4  a1  ---  Virt.    8  b1   0.44384 X
+     Total Oscillator Strength                     0.1201618086
+
+     Occ.    2  a1  ---  Virt.    7  b1   0.88952 X
+     Occ.    3  b1  ---  Virt.    9  a1  -0.07560 X
+     Occ.    3  b1  ---  Virt.   11  a1  -0.05716 X
+     Occ.    4  a1  ---  Virt.    8  b1  -0.44384 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  11 singlet b2             1.086705534 a.u.               29.5708 eV 
+  Root  11 singlet b1             1.086705534 a.u.               29.5708 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.26748   Y -0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.61044
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0518341066
+     Transition Moments    X  0.26748   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.61044
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0518341065
      Electric Quadrupole                           0.0000025465
      Magnetic Dipole                               0.0000016783
-     Total Oscillator Strength                     0.0518383314
- 
+     Total Oscillator Strength                     0.0518383313
+
      Occ.    2  a1  ---  Virt.    7  b1   0.44914 X
      Occ.    3  b1  ---  Virt.    9  a1   0.16831 X
      Occ.    3  b1  ---  Virt.   11  a1   0.05685 X
      Occ.    3  b1  ---  Virt.   13  a1  -0.05341 X
      Occ.    4  a1  ---  Virt.    8  b1   0.86873 X
      Occ.    5  b2  ---  Virt.   15  a2   0.07542 X
+ b2  
   ----------------------------------------------------------------------------
   Root  12 singlet b2             1.093012192 a.u.               29.7424 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.08188   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments    X -0.00000   Y  0.08188   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
      Transition Moments   YY  0.00000  YZ -0.39322  ZZ -0.00000
      Dipole Oscillator Strength                    0.0048854940
      Electric Quadrupole                           0.0000010752
      Magnetic Dipole                               0.0000003571
      Total Oscillator Strength                     0.0048869263
- 
+
      Occ.    4  a1  ---  Virt.   10  b2   0.18230 X
      Occ.    5  b2  ---  Virt.    9  a1   0.25436 X
      Occ.    5  b2  ---  Virt.   11  a1   0.94738 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  13 singlet b2             1.099483256 a.u.               29.9185 eV 
+  Root  13 singlet a1             1.099483256 a.u.               29.9185 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.21682
-     Transition Moments   XX  0.11801  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.92422  YZ  0.00000  ZZ -0.26205
-     Dipole Oscillator Strength                    0.0344596293
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.21682
+     Transition Moments   XX -0.11801  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.92422  YZ -0.00000  ZZ  0.26205
+     Dipole Oscillator Strength                    0.0344596294
      Electric Quadrupole                           0.0000025971
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0344622265
- 
-     Occ.    2  a1  ---  Virt.    6  a1   0.11944 X
-     Occ.    3  b1  ---  Virt.    8  b1  -0.07346 X
-     Occ.    4  a1  ---  Virt.    9  a1  -0.69646 X
-     Occ.    4  a1  ---  Virt.   11  a1   0.20765 X
-     Occ.    5  b2  ---  Virt.   10  b2   0.66957 X
+
+     Occ.    2  a1  ---  Virt.    6  a1  -0.11944 X
+     Occ.    3  b1  ---  Virt.    8  b1   0.07346 X
+     Occ.    4  a1  ---  Virt.    9  a1   0.69646 X
+     Occ.    4  a1  ---  Virt.   11  a1  -0.20765 X
+     Occ.    5  b2  ---  Virt.   10  b2  -0.66957 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  14 singlet b2             1.147215215 a.u.               31.2173 eV 
+  Root  14 singlet a1             1.147215215 a.u.               31.2173 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.00000   Z  0.08694
-     Transition Moments   XX -0.39245  XY  0.00000  XZ -0.00000
-     Transition Moments   YY -0.34196  YZ  0.00000  ZZ  0.69461
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.08694
+     Transition Moments   XX  0.39245  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.34196  YZ  0.00000  ZZ -0.69461
      Dipole Oscillator Strength                    0.0057813550
      Electric Quadrupole                           0.0000030268
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0057843818
- 
-     Occ.    2  a1  ---  Virt.    6  a1  -0.13805 X
-     Occ.    2  a1  ---  Virt.    9  a1  -0.05075 X
-     Occ.    3  b1  ---  Virt.    8  b1  -0.19445 X
-     Occ.    3  b1  ---  Virt.   12  b1  -0.08430 X
-     Occ.    4  a1  ---  Virt.    9  a1  -0.54562 X
-     Occ.    4  a1  ---  Virt.   11  a1  -0.72409 X
-     Occ.    5  b2  ---  Virt.   10  b2  -0.33004 X
+
+     Occ.    2  a1  ---  Virt.    6  a1   0.13805 X
+     Occ.    2  a1  ---  Virt.    9  a1   0.05075 X
+     Occ.    3  b1  ---  Virt.    8  b1   0.19445 X
+     Occ.    3  b1  ---  Virt.   12  b1   0.08430 X
+     Occ.    4  a1  ---  Virt.    9  a1   0.54562 X
+     Occ.    4  a1  ---  Virt.   11  a1   0.72409 X
+     Occ.    5  b2  ---  Virt.   10  b2   0.33004 X
+ b2  
   ----------------------------------------------------------------------------
   Root  15 singlet b2             1.151826104 a.u.               31.3428 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.02380   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.68294  ZZ -0.00000
+     Transition Moments    X -0.00000   Y  0.02380   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.68294  ZZ  0.00000
      Dipole Oscillator Strength                    0.0004349301
      Electric Quadrupole                           0.0000037954
      Magnetic Dipole                               0.0000001160
      Total Oscillator Strength                     0.0004388415
- 
+
      Occ.    4  a1  ---  Virt.   10  b2   0.98249 X
      Occ.    5  b2  ---  Virt.    9  a1  -0.06545 X
      Occ.    5  b2  ---  Virt.   11  a1  -0.16856 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  16 singlet b2             1.228406879 a.u.               33.4267 eV 
+  Root  16 singlet a2             1.228406879 a.u.               33.4267 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.41782  XZ  0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.41782  XZ -0.00000
      Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000017232
      Magnetic Dipole                               0.0000000035
      Total Oscillator Strength                     0.0000017267
- 
-     Occ.    5  b2  ---  Virt.   12  b1  -0.99998 X
+
+     Occ.    5  b2  ---  Virt.   12  b1   0.99998 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  17 singlet b2             1.256380699 a.u.               34.1879 eV 
+  Root  17 singlet a1             1.256380699 a.u.               34.1879 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.51183
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.51183
      Transition Moments   XX -0.69894  XY -0.00000  XZ  0.00000
      Transition Moments   YY -0.76659  YZ  0.00000  ZZ -0.60957
-     Dipole Oscillator Strength                    0.2194211954
+     Dipole Oscillator Strength                    0.2194211956
      Electric Quadrupole                           0.0000000655
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.2194212609
- 
+     Total Oscillator Strength                     0.2194212611
+
      Occ.    2  a1  ---  Virt.    6  a1  -0.06124 X
      Occ.    3  b1  ---  Virt.    8  b1  -0.93698 X
      Occ.    3  b1  ---  Virt.   12  b1  -0.05080 X
@@ -1029,55 +1046,59 @@
      Occ.    4  a1  ---  Virt.   14  a1  -0.06972 X
      Occ.    5  b2  ---  Virt.   10  b2  -0.12963 X
      Occ.    5  b2  ---  Virt.   16  b2  -0.07186 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  18 singlet b2             1.287690109 a.u.               35.0398 eV 
+  Root  18 singlet b1             1.287690109 a.u.               35.0398 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.03178   Y  0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.51143
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Transition Moments    X -0.03178   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.51143
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0008670243
      Electric Quadrupole                           0.0000029739
      Magnetic Dipole                               0.0000001637
      Total Oscillator Strength                     0.0008701619
- 
-     Occ.    3  b1  ---  Virt.    9  a1  -0.76747 X
-     Occ.    3  b1  ---  Virt.   11  a1   0.62606 X
-     Occ.    4  a1  ---  Virt.    8  b1   0.08980 X
-     Occ.    4  a1  ---  Virt.   12  b1  -0.08496 X
+
+     Occ.    3  b1  ---  Virt.    9  a1   0.76747 X
+     Occ.    3  b1  ---  Virt.   11  a1  -0.62606 X
+     Occ.    4  a1  ---  Virt.    8  b1  -0.08980 X
+     Occ.    4  a1  ---  Virt.   12  b1   0.08496 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  19 singlet b2             1.294609575 a.u.               35.2281 eV 
+  Root  19 singlet a2             1.294609575 a.u.               35.2281 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
      Transition Moments   XX -0.00000  XY  0.60185  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000041852
      Magnetic Dipole                               0.0000003993
      Total Oscillator Strength                     0.0000045846
- 
+
      Occ.    3  b1  ---  Virt.   10  b2   0.99998 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  20 singlet b2             1.314357304 a.u.               35.7655 eV 
+  Root  20 singlet b1             1.314357304 a.u.               35.7655 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.31569   Y -0.00000   Z  0.00000
+     Transition Moments    X  0.31569   Y  0.00000   Z  0.00000
      Transition Moments   XX -0.00000  XY -0.00000  XZ  0.23476
      Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0873240238
+     Dipole Oscillator Strength                    0.0873240237
      Electric Quadrupole                           0.0000006664
      Magnetic Dipole                               0.0000003395
      Total Oscillator Strength                     0.0873250296
- 
+
      Occ.    3  b1  ---  Virt.    9  a1   0.06963 X
      Occ.    4  a1  ---  Virt.   12  b1  -0.99546 X
- 
+ b2  
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =    -76.388287736057
-        Excitation energy =      0.273881420586
-     Excited state energy =    -76.114406315471
- 
-  stored tddft:energy   -76.1144063154705     
- 
+      Ground state energy =    -76.388287736147
+        Excitation energy =      0.273881420589
+     Excited state energy =    -76.114406315558
+
+  stored tddft:energy   -76.114406315557773     
+
    20 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
@@ -1109,222 +1130,231 @@
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     20       0     0.96E-01   0.10+100        0.4
-    2     40       0     0.29E-01   0.12E-01        0.5
-    3     70      20     0.12E-08   0.14E-01        0.6
+    1     20       0     0.96E-01   0.10+100        1.2
+    2     40       0     0.29E-01   0.12E-01        1.2
+    3     70      20     0.12E-08   0.14E-01        1.7
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state a1        -76.388287736057 a.u.
- 
+
+  Ground state a1        -76.388287736147 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 triplet a1             0.246728591 a.u.                6.7138 eV 
+  Root   1 triplet b2             0.246728591 a.u.                6.7138 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    5  b2  ---  Virt.    6  a1   1.00025 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   2 triplet b2             0.323669140 a.u.                8.8075 eV 
+  Root   2 triplet a1             0.323669140 a.u.                8.8075 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    3  b1  ---  Virt.    7  b1   0.06410 X
-     Occ.    4  a1  ---  Virt.    6  a1   0.99787 X
+
+     Occ.    3  b1  ---  Virt.    7  b1  -0.06410 X
+     Occ.    4  a1  ---  Virt.    6  a1  -0.99787 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   3 triplet b2             0.329933215 a.u.                8.9779 eV 
+  Root   3 triplet a2             0.329933215 a.u.                8.9779 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    5  b2  ---  Virt.    7  b1  -1.00001 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   4 triplet b2             0.400320320 a.u.               10.8933 eV 
+  Root   4 triplet b1             0.400320320 a.u.               10.8933 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    3  b1  ---  Virt.    6  a1  -0.22083 X
-     Occ.    4  a1  ---  Virt.    7  b1  -0.97518 X
+
+     Occ.    3  b1  ---  Virt.    6  a1   0.22083 X
+     Occ.    4  a1  ---  Virt.    7  b1   0.97518 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   5 triplet b2             0.470859487 a.u.               12.8127 eV 
+  Root   5 triplet b1             0.470859487 a.u.               12.8127 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    3  b1  ---  Virt.    6  a1   0.97459 X
-     Occ.    4  a1  ---  Virt.    7  b1  -0.22096 X
+
+     Occ.    3  b1  ---  Virt.    6  a1  -0.97459 X
+     Occ.    4  a1  ---  Virt.    7  b1   0.22096 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   6 triplet b2             0.533811479 a.u.               14.5258 eV 
+  Root   6 triplet a1             0.533811479 a.u.               14.5258 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    3  b1  ---  Virt.    7  b1  -0.99563 X
      Occ.    4  a1  ---  Virt.    6  a1   0.06539 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   7 triplet b2             0.907467469 a.u.               24.6935 eV 
+  Root   7 triplet a1             0.907467469 a.u.               24.6935 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    2  a1  ---  Virt.    6  a1  -0.96855 X
      Occ.    3  b1  ---  Virt.    7  b1  -0.05681 X
      Occ.    4  a1  ---  Virt.    9  a1  -0.12442 X
      Occ.    5  b2  ---  Virt.   10  b2  -0.19218 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   8 triplet b2             0.938310290 a.u.               25.5327 eV 
+  Root   8 triplet a2             0.938310290 a.u.               25.5327 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    5  b2  ---  Virt.    8  b1   0.99977 X
+
+     Occ.    5  b2  ---  Virt.    8  b1  -0.99977 X
+ b2  
   ----------------------------------------------------------------------------
-  Root   9 triplet b2             0.979569353 a.u.               26.6554 eV 
+  Root   9 triplet a1             0.979569353 a.u.               26.6554 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    2  a1  ---  Virt.    6  a1   0.21094 X
      Occ.    4  a1  ---  Virt.    9  a1  -0.12666 X
      Occ.    4  a1  ---  Virt.   11  a1   0.15543 X
      Occ.    5  b2  ---  Virt.   10  b2  -0.95646 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  10 triplet b2             0.992771109 a.u.               27.0147 eV 
+  Root  10 triplet b1             0.992771109 a.u.               27.0147 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    2  a1  ---  Virt.    7  b1  -0.16804 X
      Occ.    3  b1  ---  Virt.    9  a1  -0.14723 X
      Occ.    3  b1  ---  Virt.   11  a1  -0.06001 X
      Occ.    4  a1  ---  Virt.    8  b1   0.97160 X
+ b2  
   ----------------------------------------------------------------------------
   Root  11 triplet b2             0.995164229 a.u.               27.0798 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    4  a1  ---  Virt.   10  b2  -0.17893 X
      Occ.    5  b2  ---  Virt.    9  a1  -0.97134 X
      Occ.    5  b2  ---  Virt.   11  a1   0.15640 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  12 triplet b2             0.996369453 a.u.               27.1126 eV 
+  Root  12 triplet b1             0.996369453 a.u.               27.1126 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    2  a1  ---  Virt.    7  b1  -0.98101 X
      Occ.    4  a1  ---  Virt.    8  b1  -0.17923 X
+ b2  
   ----------------------------------------------------------------------------
   Root  13 triplet b2             1.041165804 a.u.               28.3316 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    4  a1  ---  Virt.   10  b2   0.25469 X
-     Occ.    5  b2  ---  Virt.    9  a1  -0.19852 X
-     Occ.    5  b2  ---  Virt.   11  a1  -0.94610 X
+
+     Occ.    4  a1  ---  Virt.   10  b2  -0.25469 X
+     Occ.    5  b2  ---  Virt.    9  a1   0.19852 X
+     Occ.    5  b2  ---  Virt.   11  a1   0.94610 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  14 triplet b2             1.046860900 a.u.               28.4865 eV 
+  Root  14 triplet a1             1.046860900 a.u.               28.4865 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    2  a1  ---  Virt.    6  a1  -0.10322 X
-     Occ.    3  b1  ---  Virt.    8  b1  -0.30076 X
-     Occ.    4  a1  ---  Virt.    9  a1   0.89553 X
-     Occ.    4  a1  ---  Virt.   11  a1  -0.24188 X
-     Occ.    5  b2  ---  Virt.   10  b2  -0.18546 X
+
+     Occ.    2  a1  ---  Virt.    6  a1   0.10322 X
+     Occ.    3  b1  ---  Virt.    8  b1   0.30076 X
+     Occ.    4  a1  ---  Virt.    9  a1  -0.89553 X
+     Occ.    4  a1  ---  Virt.   11  a1   0.24188 X
+     Occ.    5  b2  ---  Virt.   10  b2   0.18546 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  15 triplet b2             1.094418367 a.u.               29.7807 eV 
+  Root  15 triplet a1             1.094418367 a.u.               29.7807 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    2  a1  ---  Virt.    9  a1   0.05849 X
-     Occ.    3  b1  ---  Virt.    8  b1   0.56477 X
-     Occ.    4  a1  ---  Virt.   11  a1  -0.81299 X
-     Occ.    5  b2  ---  Virt.   10  b2  -0.11019 X
+
+     Occ.    2  a1  ---  Virt.    9  a1  -0.05849 X
+     Occ.    3  b1  ---  Virt.    8  b1  -0.56477 X
+     Occ.    4  a1  ---  Virt.   11  a1   0.81299 X
+     Occ.    5  b2  ---  Virt.   10  b2   0.11019 X
+ b2  
   ----------------------------------------------------------------------------
   Root  16 triplet b2             1.123043926 a.u.               30.5596 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    4  a1  ---  Virt.   10  b2   0.95041 X
      Occ.    5  b2  ---  Virt.    9  a1  -0.12928 X
      Occ.    5  b2  ---  Virt.   11  a1   0.28296 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  17 triplet b2             1.143419240 a.u.               31.1140 eV 
+  Root  17 triplet a1             1.143419240 a.u.               31.1140 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    3  b1  ---  Virt.    8  b1  -0.76210 X
-     Occ.    4  a1  ---  Virt.    9  a1  -0.40134 X
-     Occ.    4  a1  ---  Virt.   11  a1  -0.50461 X
+
+     Occ.    3  b1  ---  Virt.    8  b1   0.76210 X
+     Occ.    4  a1  ---  Virt.    9  a1   0.40134 X
+     Occ.    4  a1  ---  Virt.   11  a1   0.50461 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  18 triplet b2             1.192664191 a.u.               32.4541 eV 
+  Root  18 triplet a2             1.192664190 a.u.               32.4541 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    3  b1  ---  Virt.   10  b2   0.30149 X
      Occ.    5  b2  ---  Virt.   12  b1  -0.95351 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  19 triplet b2             1.197619569 a.u.               32.5889 eV 
+  Root  19 triplet b1             1.197619569 a.u.               32.5889 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    2  a1  ---  Virt.    7  b1  -0.07603 X
-     Occ.    2  a1  ---  Virt.    8  b1   0.07585 X
-     Occ.    3  b1  ---  Virt.    9  a1   0.94048 X
-     Occ.    3  b1  ---  Virt.   11  a1   0.20502 X
-     Occ.    4  a1  ---  Virt.    8  b1   0.14825 X
-     Occ.    4  a1  ---  Virt.   12  b1  -0.19777 X
+
+     Occ.    2  a1  ---  Virt.    7  b1   0.07603 X
+     Occ.    2  a1  ---  Virt.    8  b1  -0.07585 X
+     Occ.    3  b1  ---  Virt.    9  a1  -0.94048 X
+     Occ.    3  b1  ---  Virt.   11  a1  -0.20502 X
+     Occ.    4  a1  ---  Virt.    8  b1  -0.14825 X
+     Occ.    4  a1  ---  Virt.   12  b1   0.19777 X
+ b2  
   ----------------------------------------------------------------------------
-  Root  20 triplet b2             1.264548314 a.u.               34.4101 eV 
+  Root  20 triplet b1             1.264548314 a.u.               34.4101 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    3  b1  ---  Virt.   11  a1  -0.76430 X
-     Occ.    4  a1  ---  Virt.   12  b1  -0.64106 X
- 
+
+     Occ.    3  b1  ---  Virt.   11  a1   0.76430 X
+     Occ.    4  a1  ---  Virt.   12  b1   0.64106 X
+ b2  
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =    -76.388287736057
-        Excitation energy =      0.246728591092
-     Excited state energy =    -76.141559144965
- 
-  stored tddft:energy   -76.1415591449646     
+      Ground state energy =    -76.388287736147
+        Excitation energy =      0.246728591099
+     Excited state energy =    -76.141559145047
+
+  stored tddft:energy   -76.141559145047324     
+
+ Task  times  cpu:        9.4s     wall:        9.4s
+
 
- Task  times  cpu:        3.7s     wall:        3.8s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1417     1417     1.99e+05 6.20e+04 6.36e+04  800        0      248     
-number of processes/call 1.90e+01 2.61e+01 1.41e+00 0.00e+00 0.00e+00
-bytes total:             6.03e+07 1.48e+07 2.13e+07 1.52e+03 0.00e+00 1.98e+03
-bytes remote:            1.72e+06 7.40e+05 3.00e+05 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 7272928 bytes
- 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1333,18 +1363,18 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        27	        61
+	maximum number of blocks	        27	        62
 	current total bytes		         0	         0
-	maximum total bytes		   1252376	  42292264
-	maximum total K-bytes		      1253	     42293
-	maximum total M-bytes		         2	        43
- 
- 
+	maximum total bytes		   2333808	  42292264
+	maximum total K-bytes		      2334	     42293
+	maximum total M-bytes		         3	        43
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
+
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -1370,27 +1400,27 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
- 
+
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:        3.8s     wall:        3.9s
+ Total times  cpu:        9.4s     wall:        9.4s
diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw
new file mode 100644
index 0000000000..f4b54f3048
--- /dev/null
+++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw
@@ -0,0 +1,252 @@
+##
+## Real-time TDDFT QA
+## rt_tddft_cytosine_cam_cdfit
+## 
+## This will test range-separated XC and charge density fitting by
+## propagating from a converged ground state in the absence of an
+## external field.  Since we are at a variational minimum, the dipole
+## moment and energy should be time-independent and consistent with
+## the DFT SCF values.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -px -c myrun.out cytosine.out
+## nw_rtparse -xdipole -py -c myrun.out cytosine.out
+## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
+## nw_rtparse -xenergy -c myrun.out cytosine.out
+##
+
+title "Cytosine CD fitting + CAM-B3LYP"
+
+memory 1800 mb
+
+start cytosine
+echo
+
+geometry "system" units angstroms noautosym nocenter noautoz
+  C     -0.21392   1.48233  -2.56453
+  C      1.70616   2.50220  -1.71935
+  C      2.22400   1.26962  -1.26854
+  C      1.47919   0.17758  -1.49356
+  H     -0.16957  -0.54127  -2.42952
+  H      2.00878   4.39665  -1.75063
+  H      3.23491   3.58949  -1.32727
+  H      3.09143   1.21549  -0.77806
+  H      1.72181  -0.74069  -1.17471
+  N      0.28958   0.27064  -2.13203
+  N      0.52437   2.60665  -2.33531
+  N      2.40270   3.63507  -1.53819
+  O     -1.30179   1.51461  -3.16181
+end
+
+set geometry "system"
+
+
+##
+## H, C, N, O: cc-pvdz
+##
+basis spherical
+H    S
+     13.0100000              0.0196850        
+      1.9620000              0.1379770        
+      0.4446000              0.4781480        
+H    S
+      0.1220000              1.0000000        
+H    P
+      0.7270000              1.0000000        
+C    S
+   6665.0000000              0.0006920             -0.0001460        
+   1000.0000000              0.0053290             -0.0011540        
+    228.0000000              0.0270770             -0.0057250        
+     64.7100000              0.1017180             -0.0233120        
+     21.0600000              0.2747400             -0.0639550        
+      7.4950000              0.4485640             -0.1499810        
+      2.7970000              0.2850740             -0.1272620        
+      0.5215000              0.0152040              0.5445290        
+C    S
+      0.1596000              1.0000000        
+C    P
+      9.4390000              0.0381090        
+      2.0020000              0.2094800        
+      0.5456000              0.5085570        
+C    P
+      0.1517000              1.0000000        
+C    D
+      0.5500000              1.0000000        
+N    S
+   9046.0000000              0.0007000             -0.0001530        
+   1357.0000000              0.0053890             -0.0012080        
+    309.3000000              0.0274060             -0.0059920        
+     87.7300000              0.1032070             -0.0245440        
+     28.5600000              0.2787230             -0.0674590        
+     10.2100000              0.4485400             -0.1580780        
+      3.8380000              0.2782380             -0.1218310        
+      0.7466000              0.0154400              0.5490030        
+N    S
+      0.2248000              1.0000000        
+N    P
+     13.5500000              0.0399190        
+      2.9170000              0.2171690        
+      0.7973000              0.5103190        
+N    P
+      0.2185000              1.0000000        
+N    D
+      0.8170000              1.0000000        
+O    S
+  11720.0000000              0.0007100             -0.0001600        
+   1759.0000000              0.0054700             -0.0012630        
+    400.8000000              0.0278370             -0.0062670        
+    113.7000000              0.1048000             -0.0257160        
+     37.0300000              0.2830620             -0.0709240        
+     13.2700000              0.4487190             -0.1654110        
+      5.0250000              0.2709520             -0.1169550        
+      1.0130000              0.0154580              0.5573680        
+O    S
+      0.3023000              1.0000000        
+O    P
+     17.7000000              0.0430180        
+      3.8540000              0.2289130        
+      1.0460000              0.5087280        
+O    P
+      0.2753000              1.0000000        
+O    D
+      1.1850000              1.0000000        
+end
+
+
+# ##
+# ## H, C, N, O: ahlrichs coulomb fitting
+# ##
+basis "cd basis"
+H    S
+      9.30813000E+00         0.03446618       
+      2.30671800E+00         0.12253380       
+H    S
+      7.52012000E-01         1.0000000        
+H    S
+      2.73978000E-01         1.0000000        
+H    P
+      2.03270400E+00         1.0000000        
+H    P
+      7.90252000E-01         1.0000000        
+H    D
+      2.01954800E+00         1.0000000        
+C    S
+      5.91553927E+02         0.31582020       
+      1.72117940E+02         0.87503863       
+      5.47992590E+01         2.30760524       
+C    S
+      1.89590940E+01         1.0000000        
+C    S
+      7.05993000E+00         1.0000000        
+C    S
+      2.79484900E+00         1.0000000        
+C    S
+      1.15863400E+00         1.0000000        
+C    S
+      4.94324000E-01         1.0000000        
+C    S
+      2.12969000E-01         1.0000000        
+C    P
+      3.27847358E-01         1.0000000        
+C    P
+      7.86833659E-01         1.0000000        
+C    P
+      1.97101832E+00         1.0000000        
+C    D
+      4.01330100E+00         1.0000000        
+C    D
+      1.24750500E+00         1.0000000        
+C    D
+      4.08148000E-01         1.0000000        
+C    F
+      9.00000000E-01         1.0000000        
+N    S
+      7.91076935E+02         0.41567506       
+      2.29450184E+02         1.14750694       
+      7.28869600E+01         3.01935767       
+N    S
+      2.51815960E+01         1.0000000        
+N    S
+      9.37169700E+00         1.0000000        
+N    S
+      3.71065500E+00         1.0000000        
+N    S
+      1.53946300E+00         1.0000000        
+N    S
+      6.57553000E-01         1.0000000        
+N    S
+      2.83654000E-01         1.0000000        
+N    P
+      4.70739194E-01         1.0000000        
+N    P
+      1.12977407E+00         1.0000000        
+N    P
+      2.83008403E+00         1.0000000        
+N    D
+      5.83298650E+00         1.0000000        
+N    D
+      1.73268650E+00         1.0000000        
+N    D
+      5.45242500E-01         1.0000000        
+N    F
+      1.82648000E+00         1.0000000        
+O    S
+      9.57843253E+02         0.56249624       
+      2.81967425E+02         1.49108985       
+      9.01998320E+01         3.86547733       
+O    S
+      3.11382990E+01         1.0000000        
+O    S
+      1.14937320E+01         1.0000000        
+O    S
+      4.48404900E+00         1.0000000        
+O    S
+      1.82350400E+00         1.0000000        
+O    S
+      7.60903000E-01         1.0000000        
+O    S
+      3.20292000E-01         1.0000000        
+O    P
+      6.14708863E-01         1.0000000        
+O    P
+      1.47530127E+00         1.0000000        
+O    P
+      3.69562968E+00         1.0000000        
+O    D
+      7.65267200E+00         1.0000000        
+O    D
+      2.21786800E+00         1.0000000        
+O    D
+      6.82337000E-01         1.0000000        
+O    F
+      2.19178082E+00         1.0000000        
+end
+
+
+##
+## CAM-B3LYP with tight convergence
+##
+## (no need for "direct" since coulomb part done with charge density fitting)
+##
+dft
+  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
+  cam 0.33 cam_alpha 0.19 cam_beta 0.46
+  convergence density 1d-9
+  tolerances tight acccoul 10
+end
+task dft energy
+
+
+##
+## No excitation, just propagate a few steps with full checking and profiling
+##
+rt_tddft
+  tmax 1.0
+  dt 0.2
+
+  nchecks *
+  checklvl 3
+  nrestarts 0
+  prof
+end
+task dft rt_tddft
diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out
new file mode 100644
index 0000000000..070b7b61c2
--- /dev/null
+++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out
@@ -0,0 +1,2949 @@
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+##
+## Real-time TDDFT QA
+## rt_tddft_cytosine_cam_cdfit
+##
+## This will test range-separated XC and charge density fitting by
+## propagating from a converged ground state in the absence of an
+## external field.  Since we are at a variational minimum, the dipole
+## moment and energy should be time-independent and consistent with
+## the DFT SCF values.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -px -c myrun.out cytosine.out
+## nw_rtparse -xdipole -py -c myrun.out cytosine.out
+## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
+## nw_rtparse -xenergy -c myrun.out cytosine.out
+##
+
+title "Cytosine CD fitting + CAM-B3LYP"
+
+memory 1800 mb
+
+start cytosine
+echo
+
+geometry "system" units angstroms noautosym nocenter noautoz
+  C     -0.21392   1.48233  -2.56453
+  C      1.70616   2.50220  -1.71935
+  C      2.22400   1.26962  -1.26854
+  C      1.47919   0.17758  -1.49356
+  H     -0.16957  -0.54127  -2.42952
+  H      2.00878   4.39665  -1.75063
+  H      3.23491   3.58949  -1.32727
+  H      3.09143   1.21549  -0.77806
+  H      1.72181  -0.74069  -1.17471
+  N      0.28958   0.27064  -2.13203
+  N      0.52437   2.60665  -2.33531
+  N      2.40270   3.63507  -1.53819
+  O     -1.30179   1.51461  -3.16181
+end
+
+set geometry "system"
+
+
+##
+## H, C, N, O: cc-pvdz
+##
+basis spherical
+H    S
+     13.0100000              0.0196850
+      1.9620000              0.1379770
+      0.4446000              0.4781480
+H    S
+      0.1220000              1.0000000
+H    P
+      0.7270000              1.0000000
+C    S
+   6665.0000000              0.0006920             -0.0001460
+   1000.0000000              0.0053290             -0.0011540
+    228.0000000              0.0270770             -0.0057250
+     64.7100000              0.1017180             -0.0233120
+     21.0600000              0.2747400             -0.0639550
+      7.4950000              0.4485640             -0.1499810
+      2.7970000              0.2850740             -0.1272620
+      0.5215000              0.0152040              0.5445290
+C    S
+      0.1596000              1.0000000
+C    P
+      9.4390000              0.0381090
+      2.0020000              0.2094800
+      0.5456000              0.5085570
+C    P
+      0.1517000              1.0000000
+C    D
+      0.5500000              1.0000000
+N    S
+   9046.0000000              0.0007000             -0.0001530
+   1357.0000000              0.0053890             -0.0012080
+    309.3000000              0.0274060             -0.0059920
+     87.7300000              0.1032070             -0.0245440
+     28.5600000              0.2787230             -0.0674590
+     10.2100000              0.4485400             -0.1580780
+      3.8380000              0.2782380             -0.1218310
+      0.7466000              0.0154400              0.5490030
+N    S
+      0.2248000              1.0000000
+N    P
+     13.5500000              0.0399190
+      2.9170000              0.2171690
+      0.7973000              0.5103190
+N    P
+      0.2185000              1.0000000
+N    D
+      0.8170000              1.0000000
+O    S
+  11720.0000000              0.0007100             -0.0001600
+   1759.0000000              0.0054700             -0.0012630
+    400.8000000              0.0278370             -0.0062670
+    113.7000000              0.1048000             -0.0257160
+     37.0300000              0.2830620             -0.0709240
+     13.2700000              0.4487190             -0.1654110
+      5.0250000              0.2709520             -0.1169550
+      1.0130000              0.0154580              0.5573680
+O    S
+      0.3023000              1.0000000
+O    P
+     17.7000000              0.0430180
+      3.8540000              0.2289130
+      1.0460000              0.5087280
+O    P
+      0.2753000              1.0000000
+O    D
+      1.1850000              1.0000000
+end
+
+
+# ##
+# ## H, C, N, O: ahlrichs coulomb fitting
+# ##
+basis "cd basis"
+H    S
+      9.30813000E+00         0.03446618
+      2.30671800E+00         0.12253380
+H    S
+      7.52012000E-01         1.0000000
+H    S
+      2.73978000E-01         1.0000000
+H    P
+      2.03270400E+00         1.0000000
+H    P
+      7.90252000E-01         1.0000000
+H    D
+      2.01954800E+00         1.0000000
+C    S
+      5.91553927E+02         0.31582020
+      1.72117940E+02         0.87503863
+      5.47992590E+01         2.30760524
+C    S
+      1.89590940E+01         1.0000000
+C    S
+      7.05993000E+00         1.0000000
+C    S
+      2.79484900E+00         1.0000000
+C    S
+      1.15863400E+00         1.0000000
+C    S
+      4.94324000E-01         1.0000000
+C    S
+      2.12969000E-01         1.0000000
+C    P
+      3.27847358E-01         1.0000000
+C    P
+      7.86833659E-01         1.0000000
+C    P
+      1.97101832E+00         1.0000000
+C    D
+      4.01330100E+00         1.0000000
+C    D
+      1.24750500E+00         1.0000000
+C    D
+      4.08148000E-01         1.0000000
+C    F
+      9.00000000E-01         1.0000000
+N    S
+      7.91076935E+02         0.41567506
+      2.29450184E+02         1.14750694
+      7.28869600E+01         3.01935767
+N    S
+      2.51815960E+01         1.0000000
+N    S
+      9.37169700E+00         1.0000000
+N    S
+      3.71065500E+00         1.0000000
+N    S
+      1.53946300E+00         1.0000000
+N    S
+      6.57553000E-01         1.0000000
+N    S
+      2.83654000E-01         1.0000000
+N    P
+      4.70739194E-01         1.0000000
+N    P
+      1.12977407E+00         1.0000000
+N    P
+      2.83008403E+00         1.0000000
+N    D
+      5.83298650E+00         1.0000000
+N    D
+      1.73268650E+00         1.0000000
+N    D
+      5.45242500E-01         1.0000000
+N    F
+      1.82648000E+00         1.0000000
+O    S
+      9.57843253E+02         0.56249624
+      2.81967425E+02         1.49108985
+      9.01998320E+01         3.86547733
+O    S
+      3.11382990E+01         1.0000000
+O    S
+      1.14937320E+01         1.0000000
+O    S
+      4.48404900E+00         1.0000000
+O    S
+      1.82350400E+00         1.0000000
+O    S
+      7.60903000E-01         1.0000000
+O    S
+      3.20292000E-01         1.0000000
+O    P
+      6.14708863E-01         1.0000000
+O    P
+      1.47530127E+00         1.0000000
+O    P
+      3.69562968E+00         1.0000000
+O    D
+      7.65267200E+00         1.0000000
+O    D
+      2.21786800E+00         1.0000000
+O    D
+      6.82337000E-01         1.0000000
+O    F
+      2.19178082E+00         1.0000000
+end
+
+
+##
+## CAM-B3LYP with tight convergence
+##
+## (no need for "direct" since coulomb part done with charge density fitting)
+##
+dft
+  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
+  cam 0.33 cam_alpha 0.19 cam_beta 0.46
+  convergence density 1d-9
+  tolerances tight acccoul 10
+end
+task dft energy
+
+
+##
+## No excitation, just propagate a few steps with full checking and profiling
+##
+rt_tddft
+  tmax 1.0
+  dt 0.2
+
+  nchecks *
+  checklvl 3
+  nrestarts 0
+  prof
+end
+task dft rt_tddft
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Thu Dec 15 11:22:33 2022
+
+    compiled        = Thu_Dec_15_11:12:09_2022
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4232-g9621f8a386
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw
+    prefix          = cytosine.
+    data base       = ./cytosine.db
+    status          = startup
+    nproc           =        2
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   58982396 doubles =    450.0 Mbytes
+    stack    =   58982401 doubles =    450.0 Mbytes
+    global   =  117964800 doubles =    900.0 Mbytes (distinct from heap & stack)
+    total    =  235929597 doubles =   1800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                          Cytosine CD fitting + CAM-B3LYP
+                          -------------------------------
+
+ Scaling coordinates for geometry "system" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ 
+ 
+                              Geometry "system" -> ""
+                              -----------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000    -0.21392000     1.48233000    -2.56453000
+    2 C                    6.0000     1.70616000     2.50220000    -1.71935000
+    3 C                    6.0000     2.22400000     1.26962000    -1.26854000
+    4 C                    6.0000     1.47919000     0.17758000    -1.49356000
+    5 H                    1.0000    -0.16957000    -0.54127000    -2.42952000
+    6 H                    1.0000     2.00878000     4.39665000    -1.75063000
+    7 H                    1.0000     3.23491000     3.58949000    -1.32727000
+    8 H                    1.0000     3.09143000     1.21549000    -0.77806000
+    9 H                    1.0000     1.72181000    -0.74069000    -1.17471000
+   10 N                    7.0000     0.28958000     0.27064000    -2.13203000
+   11 N                    7.0000     0.52437000     2.60665000    -2.33531000
+   12 N                    7.0000     2.40270000     3.63507000    -1.53819000
+   13 O                    8.0000    -1.30179000     1.51461000    -3.16181000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      H                  1.007825
+      N                 14.003070
+      O                 15.994910
+ 
+
+ Effective nuclear repulsion energy (a.u.)     360.7823845298
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+   100.4619342583   185.5965088931  -221.2288230858
+ 
+ 
+            XYZ format geometry
+            -------------------
+    13
+ system
+ C                    -0.21392000     1.48233000    -2.56453000
+ C                     1.70616000     2.50220000    -1.71935000
+ C                     2.22400000     1.26962000    -1.26854000
+ C                     1.47919000     0.17758000    -1.49356000
+ H                    -0.16957000    -0.54127000    -2.42952000
+ H                     2.00878000     4.39665000    -1.75063000
+ H                     3.23491000     3.58949000    -1.32727000
+ H                     3.09143000     1.21549000    -0.77806000
+ H                     1.72181000    -0.74069000    -1.17471000
+ N                     0.28958000     0.27064000    -2.13203000
+ N                     0.52437000     2.60665000    -2.33531000
+ N                     2.40270000     3.63507000    -1.53819000
+ O                    -1.30179000     1.51461000    -3.16181000
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    3 C                |   2 C                |     2.66622  |     1.41090
+    4 C                |   3 C                |     2.53387  |     1.34087
+    8 H                |   3 C                |     1.88588  |     0.99797
+    9 H                |   4 C                |     1.89327  |     1.00187
+   10 N                |   1 C                |     2.61081  |     1.38158
+   10 N                |   4 C                |     2.55740  |     1.35332
+   10 N                |   5 H                |     1.85011  |     0.97904
+   11 N                |   1 C                |     2.57843  |     1.36444
+   11 N                |   2 C                |     2.52612  |     1.33677
+   12 N                |   2 C                |     2.53631  |     1.34216
+   12 N                |   6 H                |     1.66929  |     0.88335
+   12 N                |   7 H                |     1.62466  |     0.85973
+   13 O                |   1 C                |     2.34604  |     1.24147
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:         13
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+   10 N                |   1 C                |  11 N                |   118.22
+   10 N                |   1 C                |  13 O                |   119.52
+   11 N                |   1 C                |  13 O                |   122.25
+    3 C                |   2 C                |  11 N                |   122.68
+    3 C                |   2 C                |  12 N                |   120.25
+   11 N                |   2 C                |  12 N                |   117.07
+    2 C                |   3 C                |   4 C                |   117.00
+    2 C                |   3 C                |   8 H                |   121.56
+    4 C                |   3 C                |   8 H                |   121.41
+    3 C                |   4 C                |   9 H                |   123.96
+    3 C                |   4 C                |  10 N                |   120.76
+    9 H                |   4 C                |  10 N                |   115.22
+    1 C                |  10 N                |   4 C                |   121.89
+    1 C                |  10 N                |   5 H                |   117.47
+    4 C                |  10 N                |   5 H                |   119.91
+    1 C                |  11 N                |   2 C                |   119.43
+    2 C                |  12 N                |   6 H                |   117.63
+    2 C                |  12 N                |   7 H                |   119.39
+    6 H                |  12 N                |   7 H                |   122.44
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:         19
+ ==============================================================================
+
+
+
+                      Basis "ao basis" -> "" (spherical)
+                      -----
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 P  7.27000000E-01  1.000000
+ 
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 P  9.43900000E+00  0.038109
+  4 P  2.00200000E+00  0.209480
+  4 P  5.45600000E-01  0.508557
+ 
+  5 P  1.51700000E-01  1.000000
+ 
+  6 D  5.50000000E-01  1.000000
+ 
+  N (Nitrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.04600000E+03  0.000700
+  1 S  1.35700000E+03  0.005389
+  1 S  3.09300000E+02  0.027406
+  1 S  8.77300000E+01  0.103207
+  1 S  2.85600000E+01  0.278723
+  1 S  1.02100000E+01  0.448540
+  1 S  3.83800000E+00  0.278238
+  1 S  7.46600000E-01  0.015440
+ 
+  2 S  9.04600000E+03 -0.000153
+  2 S  1.35700000E+03 -0.001208
+  2 S  3.09300000E+02 -0.005992
+  2 S  8.77300000E+01 -0.024544
+  2 S  2.85600000E+01 -0.067459
+  2 S  1.02100000E+01 -0.158078
+  2 S  3.83800000E+00 -0.121831
+  2 S  7.46600000E-01  0.549003
+ 
+  3 S  2.24800000E-01  1.000000
+ 
+  4 P  1.35500000E+01  0.039919
+  4 P  2.91700000E+00  0.217169
+  4 P  7.97300000E-01  0.510319
+ 
+  5 P  2.18500000E-01  1.000000
+ 
+  6 D  8.17000000E-01  1.000000
+ 
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.17200000E+04  0.000710
+  1 S  1.75900000E+03  0.005470
+  1 S  4.00800000E+02  0.027837
+  1 S  1.13700000E+02  0.104800
+  1 S  3.70300000E+01  0.283062
+  1 S  1.32700000E+01  0.448719
+  1 S  5.02500000E+00  0.270952
+  1 S  1.01300000E+00  0.015458
+ 
+  2 S  1.17200000E+04 -0.000160
+  2 S  1.75900000E+03 -0.001263
+  2 S  4.00800000E+02 -0.006267
+  2 S  1.13700000E+02 -0.025716
+  2 S  3.70300000E+01 -0.070924
+  2 S  1.32700000E+01 -0.165411
+  2 S  5.02500000E+00 -0.116955
+  2 S  1.01300000E+00  0.557368
+ 
+  3 S  3.02300000E-01  1.000000
+ 
+  4 P  1.77000000E+01  0.043018
+  4 P  3.85400000E+00  0.228913
+  4 P  1.04600000E+00  0.508728
+ 
+  5 P  2.75300000E-01  1.000000
+ 
+  6 D  1.18500000E+00  1.000000
+ 
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                       user specified              3        5   2s1p
+ C                       user specified              6       14   3s2p1d
+ N                       user specified              6       14   3s2p1d
+ O                       user specified              6       14   3s2p1d
+
+
+                      Basis "cd basis" -> "" (cartesian)
+                      -----
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.30813000E+00  0.034466
+  1 S  2.30671800E+00  0.122534
+ 
+  2 S  7.52012000E-01  1.000000
+ 
+  3 S  2.73978000E-01  1.000000
+ 
+  4 P  2.03270400E+00  1.000000
+ 
+  5 P  7.90252000E-01  1.000000
+ 
+  6 D  2.01954800E+00  1.000000
+ 
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  5.91553927E+02  0.315820
+  1 S  1.72117940E+02  0.875039
+  1 S  5.47992590E+01  2.307605
+ 
+  2 S  1.89590940E+01  1.000000
+ 
+  3 S  7.05993000E+00  1.000000
+ 
+  4 S  2.79484900E+00  1.000000
+ 
+  5 S  1.15863400E+00  1.000000
+ 
+  6 S  4.94324000E-01  1.000000
+ 
+  7 S  2.12969000E-01  1.000000
+ 
+  8 P  3.27847358E-01  1.000000
+ 
+  9 P  7.86833659E-01  1.000000
+ 
+ 10 P  1.97101832E+00  1.000000
+ 
+ 11 D  4.01330100E+00  1.000000
+ 
+ 12 D  1.24750500E+00  1.000000
+ 
+ 13 D  4.08148000E-01  1.000000
+ 
+ 14 F  9.00000000E-01  1.000000
+ 
+  N (Nitrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  7.91076935E+02  0.415675
+  1 S  2.29450184E+02  1.147507
+  1 S  7.28869600E+01  3.019358
+ 
+  2 S  2.51815960E+01  1.000000
+ 
+  3 S  9.37169700E+00  1.000000
+ 
+  4 S  3.71065500E+00  1.000000
+ 
+  5 S  1.53946300E+00  1.000000
+ 
+  6 S  6.57553000E-01  1.000000
+ 
+  7 S  2.83654000E-01  1.000000
+ 
+  8 P  4.70739194E-01  1.000000
+ 
+  9 P  1.12977407E+00  1.000000
+ 
+ 10 P  2.83008403E+00  1.000000
+ 
+ 11 D  5.83298650E+00  1.000000
+ 
+ 12 D  1.73268650E+00  1.000000
+ 
+ 13 D  5.45242500E-01  1.000000
+ 
+ 14 F  1.82648000E+00  1.000000
+ 
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.57843253E+02  0.562496
+  1 S  2.81967425E+02  1.491090
+  1 S  9.01998320E+01  3.865477
+ 
+  2 S  3.11382990E+01  1.000000
+ 
+  3 S  1.14937320E+01  1.000000
+ 
+  4 S  4.48404900E+00  1.000000
+ 
+  5 S  1.82350400E+00  1.000000
+ 
+  6 S  7.60903000E-01  1.000000
+ 
+  7 S  3.20292000E-01  1.000000
+ 
+  8 P  6.14708863E-01  1.000000
+ 
+  9 P  1.47530127E+00  1.000000
+ 
+ 10 P  3.69562968E+00  1.000000
+ 
+ 11 D  7.65267200E+00  1.000000
+ 
+ 12 D  2.21786800E+00  1.000000
+ 
+ 13 D  6.82337000E-01  1.000000
+ 
+ 14 F  2.19178082E+00  1.000000
+ 
+
+
+ Summary of "cd basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                       user specified              6       15   3s2p1d
+ C                       user specified             14       44   7s3p3d1f
+ N                       user specified             14       44   7s3p3d1f
+ O                       user specified             14       44   7s3p3d1f
+
+
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                          Cytosine CD fitting + CAM-B3LYP
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                       user specified              3        5   2s1p
+ C                       user specified              6       14   3s2p1d
+ N                       user specified              6       14   3s2p1d
+ O                       user specified              6       14   3s2p1d
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    13
+          No. of electrons :    58
+           Alpha electrons :    29
+            Beta electrons :    29
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:   137
+                     number of shells:    63
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:   427
+                     number of shells:   142
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-09
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+                   CAM-Becke88 Exchange Functional  1.000          
+                      VWN V Correlation Functional  0.190 local    
+              Lee-Yang-Parr Correlation Functional  0.810          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.19
+           Beta            :  0.46
+           Gamma           :  0.33
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49          11.0       434
+          H                   0.35       45          13.0       434
+          N                   0.65       49          12.0       434
+          O                   0.60       49          13.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   617
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -390.82471997
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -396.370269
+ 1-e energy   =   -1244.977115
+ 2-e energy   =     487.824461
+ HOMO         =      -0.278990
+ LUMO         =      -0.013652
+ 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./cytosine.movecs
+   Time after variat. SCF:      1.1
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:         8014363.
+            This is reduced with Schwarz screening to:         4679066.
+            Incore requires a per proc buffer size of:         2077356.
+          Minimum dble words available (all nodes) is:       117961740
+                   This is reduced (for later use) to:       117629738
+                      proc 0 Suggested buffer size is:         2077356
+                         Max Suggested buffer size is:         2091447
+                              no. integral batches is:            1000
+
+           2.077 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      1.5
+
+ Integral file          = ./cytosine.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =    694        Max. records in file   =  58139
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.780D+06 #integrals = 3.802D+07 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
+ Grid_pts file          = ./cytosine.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     49        Max. recs in file   =    310055
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                 500
+          Stack Space remaining (MW):       56.90            56902932
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -394.5087684619 -7.55D+02  1.49D-02  1.77D+00    11.3
+ d= 0,ls=0.0,diis     2   -394.3708866217  1.38D-01  9.01D-03  3.53D+00    12.3
+ d= 0,ls=0.0,diis     3   -394.7055958768 -3.35D-01  1.69D-03  8.94D-02    13.3
+ d= 0,ls=0.0,diis     4   -394.7121142185 -6.52D-03  6.71D-04  2.30D-02    14.4
+ d= 0,ls=0.0,diis     5   -394.7143237140 -2.21D-03  1.89D-04  1.00D-03    15.3
+ d= 0,ls=0.0,diis     6   -394.7144243605 -1.01D-04  6.29D-05  1.23D-04    16.3
+ d= 0,ls=0.0,diis     7   -394.7144396630 -1.53D-05  2.44D-05  9.08D-06    17.3
+ d= 0,ls=0.0,diis     8   -394.7144409736 -1.31D-06  9.34D-06  1.07D-06    18.3
+ d= 0,ls=0.0,diis     9   -394.7144411471 -1.73D-07  4.62D-06  1.17D-07    19.2
+ d= 0,ls=0.0,diis    10   -394.7144411759 -2.88D-08  8.38D-07  1.54D-08    20.3
+ d= 0,ls=0.0,diis    11   -394.7144411784 -2.43D-09  4.10D-07  1.39D-09    21.3
+ d= 0,ls=0.0,diis    12   -394.7144411788 -4.06D-10  1.71D-07  3.72D-10    22.3
+ d= 0,ls=0.0,diis    13   -394.7144411788 -7.47D-11  6.75D-08  2.10D-11    23.3
+ d= 0,ls=0.0,diis    14   -394.7144411788 -1.17D-11  1.92D-08  2.82D-12    24.3
+ d= 0,ls=0.0,diis    15   -394.7144411788  5.34D-12  5.22D-09  3.80D-13    25.3
+ d= 0,ls=0.0,diis    16   -394.7144411788 -9.89D-12  2.07D-09  1.23D-13    26.3
+ d= 0,ls=0.0,diis    17   -394.7144411788  2.61D-12  1.01D-09  2.14D-14    27.3
+ d= 0,ls=0.0,diis    18   -394.7144411788 -4.66D-12  3.57D-10  6.74D-15    28.3
+
+
+         Total DFT energy =     -394.714441178850
+      One electron energy =    -1250.676384015619
+           Coulomb energy =      548.234893011253
+    Exchange-Corr. energy =      -53.055334704288
+ Nuclear repulsion energy =      360.782384529804
+
+ Numeric. integr. density =       57.999996217258
+
+     Total iterative time =     26.8s
+
+
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.914330D+01
+              MO Center= -1.3D+00,  1.5D+00, -3.2D+00, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   124      1.004258  13 O  s         
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.445603D+01
+              MO Center=  2.9D-01,  2.7D-01, -2.1D+00, r^2= 2.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82      1.005952  10 N  s         
+ 
+ Vector    3  Occ=2.000000D+00  E=-1.441042D+01
+              MO Center=  2.4D+00,  3.6D+00, -1.5D+00, r^2= 2.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      1.006995  12 N  s         
+ 
+ Vector    4  Occ=2.000000D+00  E=-1.437286D+01
+              MO Center=  5.2D-01,  2.6D+00, -2.3D+00, r^2= 2.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      1.006125  11 N  s                98     -0.027719  11 N  s         
+ 
+ Vector    5  Occ=2.000000D+00  E=-1.036492D+01
+              MO Center= -2.1D-01,  1.5D+00, -2.6D+00, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.005975   1 C  s         
+ 
+ Vector    6  Occ=2.000000D+00  E=-1.035511D+01
+              MO Center=  1.7D+00,  2.5D+00, -1.7D+00, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.006497   2 C  s         
+ 
+ Vector    7  Occ=2.000000D+00  E=-1.033107D+01
+              MO Center=  1.5D+00,  1.8D-01, -1.5D+00, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.006899   4 C  s         
+ 
+ Vector    8  Occ=2.000000D+00  E=-1.026520D+01
+              MO Center=  2.2D+00,  1.3D+00, -1.3D+00, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.007538   3 C  s                31     -0.026152   3 C  s         
+ 
+ Vector    9  Occ=2.000000D+00  E=-1.118055D+00
+              MO Center=  1.2D-01,  1.2D+00, -2.4D+00, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      0.243156  10 N  s                 2      0.238450   1 C  s         
+   125      0.204636  13 O  s                84      0.197978  10 N  s         
+   126      0.178181  13 O  s                98      0.132510  11 N  s         
+    97      0.130148  11 N  s                44      0.109723   4 C  s         
+    16      0.102857   2 C  s                57      0.090340   5 H  s         
+ 
+ Vector   10  Occ=2.000000D+00  E=-1.068714D+00
+              MO Center=  1.8D+00,  3.0D+00, -1.8D+00, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.327523  12 N  s                16      0.203136   2 C  s         
+    67      0.175751   7 H  s               112      0.174333  12 N  s         
+    62      0.159314   6 H  s                17      0.152846   2 C  s         
+   125     -0.129712  13 O  s               126     -0.118779  13 O  s         
+    19      0.088094   2 C  py               97      0.078438  11 N  s         
+ 
+ Vector   11  Occ=2.000000D+00  E=-1.033712D+00
+              MO Center= -6.3D-02,  1.0D+00, -2.4D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   125      0.292562  13 O  s               126      0.271702  13 O  s         
+    83     -0.244278  10 N  s                84     -0.203018  10 N  s         
+    44     -0.165213   4 C  s                 4     -0.159563   1 C  px        
+     2      0.098264   1 C  s                57     -0.097041   5 H  s         
+     6     -0.094701   1 C  pz              127      0.094443  13 O  px        
+ 
+ Vector   12  Occ=2.000000D+00  E=-9.616720D-01
+              MO Center=  9.9D-01,  2.3D+00, -2.1D+00, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.300703  11 N  s                98      0.252508  11 N  s         
+   111     -0.181489  12 N  s                18     -0.146859   2 C  px        
+    83     -0.139893  10 N  s                67     -0.134981   7 H  s         
+    16      0.133588   2 C  s                 5      0.127429   1 C  py        
+     4      0.108642   1 C  px               62     -0.102830   6 H  s         
+ 
+ Vector   13  Occ=2.000000D+00  E=-8.810993D-01
+              MO Center=  1.5D+00,  1.1D+00, -1.6D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.286633   3 C  s                44      0.209948   4 C  s         
+    31      0.134270   3 C  s                45      0.134219   4 C  s         
+    72      0.133101   8 H  s                83     -0.130914  10 N  s         
+   125      0.111625  13 O  s                97     -0.110761  11 N  s         
+    19     -0.106784   2 C  py              126      0.104309  13 O  s         
+ 
+ Vector   14  Occ=2.000000D+00  E=-7.636028D-01
+              MO Center=  1.4D+00,  1.4D+00, -1.7D+00, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.227752   4 C  s                16     -0.186954   2 C  s         
+   114      0.181343  12 N  py               77      0.178451   9 H  s         
+     5      0.173864   1 C  py               33     -0.173206   3 C  py        
+    85      0.167436  10 N  px               62      0.149833   6 H  s         
+    97      0.116010  11 N  s                45      0.114401   4 C  s         
+ 
+ Vector   15  Occ=2.000000D+00  E=-7.400238D-01
+              MO Center=  1.2D+00,  1.9D+00, -1.9D+00, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    86      0.228760  10 N  py              113      0.217439  12 N  px        
+    67      0.203145   7 H  s                 2      0.191038   1 C  s         
+    16     -0.183828   2 C  s                99     -0.154028  11 N  px        
+    19     -0.135344   2 C  py                4      0.134365   1 C  px        
+    17     -0.127648   2 C  s                47      0.126749   4 C  py        
+ 
+ Vector   16  Occ=2.000000D+00  E=-6.733367D-01
+              MO Center=  1.8D+00,  2.8D+00, -1.7D+00, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   113     -0.310723  12 N  px               62      0.295985   6 H  s         
+    67     -0.263190   7 H  s               114      0.237530  12 N  py        
+    86      0.173534  10 N  py                5     -0.172550   1 C  py        
+    31      0.159075   3 C  s                47      0.133524   4 C  py        
+    98     -0.122989  11 N  s                21     -0.114764   2 C  px        
+ 
+ Vector   17  Occ=2.000000D+00  E=-6.539819D-01
+              MO Center=  1.1D+00,  6.0D-01, -1.8D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      0.266143   5 H  s                85     -0.253360  10 N  px        
+    86     -0.217892  10 N  py               72      0.207021   8 H  s         
+    46      0.201633   4 C  px               32      0.165390   3 C  px        
+    87     -0.143076  10 N  pz               31      0.136563   3 C  s         
+    98      0.130377  11 N  s                47     -0.119627   4 C  py        
+ 
+ Vector   18  Occ=2.000000D+00  E=-6.141745D-01
+              MO Center=  1.5D+00,  1.9D+00, -1.8D+00, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   114     -0.284143  12 N  py               19      0.270132   2 C  py        
+    86      0.196527  10 N  py               77      0.188964   9 H  s         
+    18      0.171973   2 C  px              113     -0.167746  12 N  px        
+     2      0.164430   1 C  s                47     -0.156100   4 C  py        
+    57     -0.148814   5 H  s                 3      0.137868   1 C  s         
+ 
+ Vector   19  Occ=2.000000D+00  E=-5.883276D-01
+              MO Center=  1.3D+00,  1.9D+00, -1.9D+00, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.256140   1 C  py               99     -0.237032  11 N  px        
+   113     -0.222089  12 N  px               67     -0.192784   7 H  s         
+    18      0.190676   2 C  px               46     -0.188894   4 C  px        
+    31      0.157939   3 C  s                33      0.156961   3 C  py        
+    85      0.155764  10 N  px               62      0.151838   6 H  s         
+ 
+ Vector   20  Occ=2.000000D+00  E=-5.311232D-01
+              MO Center=  8.9D-01,  1.3D+00, -2.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    87      0.253954  10 N  pz                6      0.209290   1 C  pz        
+   101      0.181037  11 N  pz               34      0.158938   3 C  pz        
+    48      0.154155   4 C  pz               90      0.152730  10 N  pz        
+    46     -0.142623   4 C  px               20      0.140013   2 C  pz        
+    18     -0.135783   2 C  px               33      0.119899   3 C  py        
+ 
+ Vector   21  Occ=2.000000D+00  E=-5.272181D-01
+              MO Center=  1.7D+00,  1.3D+00, -1.5D+00, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    72      0.295194   8 H  s                32      0.273530   3 C  px        
+    19      0.204507   2 C  py               77     -0.170822   9 H  s         
+    85      0.159100  10 N  px               73      0.154488   8 H  s         
+    33     -0.151227   3 C  py               34      0.145524   3 C  pz        
+    20     -0.129495   2 C  pz               46     -0.114182   4 C  px        
+ 
+ Vector   22  Occ=2.000000D+00  E=-5.125259D-01
+              MO Center=  1.4D+00,  1.1D+00, -1.7D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.343759   4 C  py               33     -0.260464   3 C  py        
+    77     -0.210870   9 H  s                19      0.192203   2 C  py        
+    32     -0.190903   3 C  px              114     -0.165097  12 N  py        
+    57      0.141309   5 H  s                 5      0.127329   1 C  py        
+    99     -0.127836  11 N  px               86     -0.125686  10 N  py        
+ 
+ Vector   23  Occ=2.000000D+00  E=-4.559852D-01
+              MO Center=  1.6D-01,  1.9D+00, -2.5D+00, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.276238   1 C  px              127     -0.266129  13 O  px        
+   129     -0.240338  13 O  pz              115      0.236328  12 N  pz        
+    20      0.204408   2 C  pz               87     -0.195932  10 N  pz        
+   126      0.189024  13 O  s               130     -0.167615  13 O  px        
+   118      0.164371  12 N  pz              132     -0.148037  13 O  pz        
+ 
+ Vector   24  Occ=2.000000D+00  E=-4.495941D-01
+              MO Center=  2.9D-01,  2.0D+00, -2.4D+00, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   127      0.329844  13 O  px              115      0.261852  12 N  pz        
+     6     -0.208354   1 C  pz              130      0.205365  13 O  px        
+   118      0.179026  12 N  pz               18     -0.171479   2 C  px        
+   126     -0.168174  13 O  s                 4     -0.166139   1 C  px        
+    85      0.164285  10 N  px               20      0.157107   2 C  pz        
+ 
+ Vector   25  Occ=2.000000D+00  E=-4.046195D-01
+              MO Center=  3.6D-01,  1.2D+00, -2.2D+00, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   129      0.277790  13 O  pz               48     -0.264172   4 C  pz        
+     6      0.243413   1 C  pz               34     -0.182820   3 C  pz        
+   132      0.172182  13 O  pz              101      0.171250  11 N  pz        
+    51     -0.161265   4 C  pz                9      0.149429   1 C  pz        
+   127     -0.146288  13 O  px               87     -0.144551  10 N  pz        
+ 
+ Vector   26  Occ=2.000000D+00  E=-3.269906D-01
+              MO Center=  5.8D-01,  2.6D+00, -2.3D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      0.437543  11 N  py              103      0.314452  11 N  py        
+    98      0.207859  11 N  s                36      0.194548   3 C  py        
+    99     -0.178850  11 N  px              101     -0.174793  11 N  pz        
+    97      0.173724  11 N  s                18      0.152659   2 C  px        
+    45      0.138097   4 C  s               102     -0.137667  11 N  px        
+ 
+ Vector   27  Occ=2.000000D+00  E=-3.175720D-01
+              MO Center=  1.6D+00,  2.4D+00, -1.7D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   115      0.393921  12 N  pz              118      0.339299  12 N  pz        
+    87      0.233909  10 N  pz               34     -0.204496   3 C  pz        
+   101     -0.201722  11 N  pz               90      0.196126  10 N  pz        
+    37     -0.149354   3 C  pz              104     -0.146548  11 N  pz        
+    99      0.145276  11 N  px              113     -0.129406  12 N  px        
+ 
+ Vector   28  Occ=2.000000D+00  E=-2.989095D-01
+              MO Center= -1.0D+00,  1.5D+00, -3.0D+00, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   128      0.601343  13 O  py              131      0.407434  13 O  py        
+    84      0.217609  10 N  s                 8      0.199546   1 C  py        
+    98     -0.172548  11 N  s                86      0.110407  10 N  py        
+   103      0.108468  11 N  py              100      0.103236  11 N  py        
+   102      0.099430  11 N  px               88     -0.098495  10 N  px        
+ 
+ Vector   29  Occ=2.000000D+00  E=-2.800444D-01
+              MO Center=  2.0D-01,  1.5D+00, -2.4D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   129      0.356052  13 O  pz              101     -0.274038  11 N  pz        
+   132      0.263496  13 O  pz               34      0.221313   3 C  pz        
+   104     -0.209259  11 N  pz              127     -0.196669  13 O  px        
+    37      0.194772   3 C  pz               87     -0.194690  10 N  pz        
+    90     -0.172073  10 N  pz              130     -0.146073  13 O  px        
+ 
+ Vector   30  Occ=0.000000D+00  E= 1.019799D-02
+              MO Center=  1.4D+00,  1.3D+00, -1.7D+00, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      0.473334   4 C  pz               48      0.360369   4 C  pz        
+    20     -0.277310   2 C  pz               90     -0.262533  10 N  pz        
+    23     -0.256034   2 C  pz              104      0.244155  11 N  pz        
+    37     -0.241240   3 C  pz               49     -0.227718   4 C  px        
+   101      0.219408  11 N  pz               87     -0.204824  10 N  pz        
+ 
+ Vector   31  Occ=0.000000D+00  E= 7.588095D-02
+              MO Center=  7.3D-01,  1.6D+00, -2.1D+00, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.420178   3 C  pz                6      0.373330   1 C  pz        
+    23     -0.370617   2 C  pz                9      0.350156   1 C  pz        
+    20     -0.308800   2 C  pz              132     -0.274867  13 O  pz        
+    35     -0.271872   3 C  px              129     -0.260098  13 O  pz        
+    51     -0.253373   4 C  pz               34      0.238119   3 C  pz        
+ 
+ Vector   32  Occ=0.000000D+00  E= 9.119902D-02
+              MO Center=  1.4D+00, -2.2D-01, -1.5D+00, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    78      1.210757   9 H  s                45     -1.008748   4 C  s         
+    58      0.934134   5 H  s                73      0.914075   8 H  s         
+    84     -0.473407  10 N  s                35     -0.427803   3 C  px        
+    50      0.417807   4 C  py               68      0.415164   7 H  s         
+    31     -0.407735   3 C  s               112     -0.336946  12 N  s         
+ 
+ Vector   33  Occ=0.000000D+00  E= 1.130792D-01
+              MO Center=  2.8D+00,  2.5D+00, -1.3D+00, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    68      1.232373   7 H  s                73      0.914563   8 H  s         
+   112     -0.835877  12 N  s                78     -0.790085   9 H  s         
+    35     -0.533174   3 C  px               63      0.519984   6 H  s         
+    17     -0.514184   2 C  s                58     -0.516528   5 H  s         
+    50     -0.457744   4 C  py               84      0.375890  10 N  s         
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.404054D-01
+              MO Center=  1.7D+00,  8.3D-01, -1.5D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      1.418672   8 H  s                58     -1.050882   5 H  s         
+    45     -0.953737   4 C  s                78      0.943770   9 H  s         
+    31     -0.773682   3 C  s                63     -0.752709   6 H  s         
+    35     -0.738086   3 C  px               84      0.669268  10 N  s         
+    89     -0.384039  10 N  py               22      0.368133   2 C  py        
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.655915D-01
+              MO Center=  1.8D+00,  2.2D+00, -1.5D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    78      1.542316   9 H  s                63      1.470402   6 H  s         
+    73     -0.909137   8 H  s                50      0.877832   4 C  py        
+    35      0.749172   3 C  px               17      0.698148   2 C  s         
+    45     -0.698892   4 C  s                58     -0.621874   5 H  s         
+    22     -0.549596   2 C  py               37      0.517432   3 C  pz        
+ 
+ Vector   36  Occ=0.000000D+00  E= 1.940089D-01
+              MO Center=  2.6D+00,  2.0D+00, -1.2D+00, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      1.750240   8 H  s                68     -1.415189   7 H  s         
+    78     -1.230389   9 H  s                63      0.967678   6 H  s         
+    35     -0.888042   3 C  px               31     -0.873699   3 C  s         
+    50     -0.630776   4 C  py              116      0.484939  12 N  px        
+    49      0.481292   4 C  px               58      0.465884   5 H  s         
+ 
+ Vector   37  Occ=0.000000D+00  E= 2.106130D-01
+              MO Center=  9.7D-01,  1.7D+00, -2.0D+00, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546213   3 C  pz               23     -0.482760   2 C  pz        
+    51     -0.481072   4 C  pz               68      0.468115   7 H  s         
+    73     -0.434124   8 H  s                 9     -0.430716   1 C  pz        
+   104      0.428341  11 N  pz               63     -0.341488   6 H  s         
+     6     -0.337604   1 C  pz               31      0.338492   3 C  s         
+ 
+ Vector   38  Occ=0.000000D+00  E= 2.701213D-01
+              MO Center=  1.4D+00,  7.4D-01, -1.6D+00, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.701439   2 C  s                31     -1.633392   3 C  s         
+    49      1.337518   4 C  px               84      1.329667  10 N  s         
+    45     -0.842412   4 C  s                58      0.731990   5 H  s         
+    88      0.717136  10 N  px                3     -0.690027   1 C  s         
+    36     -0.659642   3 C  py               22     -0.649939   2 C  py        
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.929850D-01
+              MO Center=  1.2D+00,  1.6D+00, -1.9D+00, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.438586   2 C  s                 3      1.866582   1 C  s         
+    36     -1.797084   3 C  py               45     -1.568662   4 C  s         
+    98     -1.567290  11 N  s                50     -0.904157   4 C  py        
+    49     -0.776692   4 C  px               31      0.721331   3 C  s         
+    84     -0.686492  10 N  s               112     -0.537000  12 N  s         
+ 
+ Vector   40  Occ=0.000000D+00  E= 3.503083D-01
+              MO Center=  2.6D-01,  1.2D+00, -2.3D+00, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.342251   3 C  s                45     -1.965674   4 C  s         
+    17     -1.664558   2 C  s                35     -1.616495   3 C  px        
+    50     -1.521888   4 C  py                7      1.485724   1 C  px        
+    22      1.244712   2 C  py              126      1.135514  13 O  s         
+    73      0.951040   8 H  s                21      0.917283   2 C  px        
+ 
+ Vector   41  Occ=0.000000D+00  E= 3.567800D-01
+              MO Center=  1.4D+00,  1.6D+00, -1.8D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.115846   1 C  s                31     -2.114383   3 C  s         
+    50      1.956301   4 C  py               45      1.923417   4 C  s         
+    36      1.644789   3 C  py               49      1.079228   4 C  px        
+    22      0.966795   2 C  py               78      0.921242   9 H  s         
+    89     -0.845559  10 N  py               35      0.761261   3 C  px        
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.764151D-01
+              MO Center=  1.2D+00,  1.4D+00, -1.8D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      2.685517   3 C  py               21     -2.385620   2 C  px        
+    98     -2.109345  11 N  s                49      1.795964   4 C  px        
+    45      1.385763   4 C  s                23     -1.338141   2 C  pz        
+    17     -1.186918   2 C  s                50      1.008954   4 C  py        
+    84      0.754428  10 N  s                51      0.744819   4 C  pz        
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.989600D-01
+              MO Center=  1.0D+00,  2.0D+00, -2.0D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.566000   2 C  s                22      2.136081   2 C  py        
+     3     -1.693037   1 C  s               112     -1.656581  12 N  s         
+    49     -1.154687   4 C  px              126      1.124900  13 O  s         
+   117      1.036430  12 N  py                7      0.885553   1 C  px        
+    88     -0.857834  10 N  px              116      0.854824  12 N  px        
+ 
+ Vector   44  Occ=0.000000D+00  E= 4.214435D-01
+              MO Center=  1.1D+00,  1.6D+00, -1.9D+00, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      3.633306   3 C  s                45     -3.087906   4 C  s         
+    35     -2.402169   3 C  px               17     -2.230295   2 C  s         
+    50     -2.107743   4 C  py               22      1.962406   2 C  py        
+    84      1.746054  10 N  s                73      1.349947   8 H  s         
+    37     -1.260013   3 C  pz                3     -1.235775   1 C  s         
+ 
+ Vector   45  Occ=0.000000D+00  E= 4.836389D-01
+              MO Center=  1.3D+00,  1.1D+00, -1.8D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      0.719775   4 C  pz                9      0.579003   1 C  pz        
+    48     -0.538983   4 C  pz                8     -0.476497   1 C  py        
+    23      0.376672   2 C  pz                6     -0.366058   1 C  pz        
+    34     -0.346663   3 C  pz               20     -0.336663   2 C  pz        
+     7     -0.329689   1 C  px               45     -0.311321   4 C  s         
+ 
+ Vector   46  Occ=0.000000D+00  E= 4.874640D-01
+              MO Center=  1.0D+00,  1.4D+00, -1.9D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.098335   1 C  py               49     -1.020662   4 C  px        
+    45      0.950501   4 C  s                98     -0.840986  11 N  s         
+    17     -0.743965   2 C  s               102      0.677057  11 N  px        
+    22     -0.622937   2 C  py               88     -0.550827  10 N  px        
+    89      0.529841  10 N  py               46      0.475784   4 C  px        
+ 
+ Vector   47  Occ=0.000000D+00  E= 5.019070D-01
+              MO Center=  1.4D+00,  2.1D+00, -1.8D+00, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.023334   2 C  py               31      2.310888   3 C  s         
+    36      1.774987   3 C  py                8     -1.195365   1 C  py        
+   112     -1.045826  12 N  s                21     -0.955854   2 C  px        
+   102     -0.956862  11 N  px               23     -0.918942   2 C  pz        
+    35     -0.858277   3 C  px               49      0.785853   4 C  px        
+ 
+ Vector   48  Occ=0.000000D+00  E= 5.239182D-01
+              MO Center=  1.2D+00,  1.2D+00, -1.8D+00, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.734641   3 C  py               21     -1.426441   2 C  px        
+    22      1.264040   2 C  py               49      1.140477   4 C  px        
+    23     -0.937066   2 C  pz              102     -0.777927  11 N  px        
+    31      0.761498   3 C  s                84      0.718298  10 N  s         
+     8     -0.650257   1 C  py               51      0.620750   4 C  pz        
+ 
+ Vector   49  Occ=0.000000D+00  E= 5.630405D-01
+              MO Center=  9.0D-01,  1.1D+00, -2.1D+00, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.653236   1 C  py               84      1.032678  10 N  s         
+    98     -0.643859  11 N  s                23      0.603085   2 C  pz        
+    49      0.554495   4 C  px                3     -0.451479   1 C  s         
+    89      0.427320  10 N  py               46     -0.421665   4 C  px        
+    20     -0.374272   2 C  pz                7     -0.357374   1 C  px        
+ 
+ Vector   50  Occ=0.000000D+00  E= 5.702263D-01
+              MO Center=  5.0D-01,  1.2D+00, -1.9D+00, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.133748   1 C  py               84      1.290763  10 N  s         
+     9     -0.892142   1 C  pz               98     -0.666746  11 N  s         
+    21      0.552034   2 C  px               35     -0.544817   3 C  px        
+    89      0.519355  10 N  py              102      0.438714  11 N  px        
+    88     -0.433004  10 N  px                3     -0.428601   1 C  s         
+ 
+ Vector   51  Occ=0.000000D+00  E= 5.818012D-01
+              MO Center=  1.7D+00,  1.4D+00, -1.7D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.846549   3 C  pz               51     -0.831371   4 C  pz        
+     8     -0.601685   1 C  py               34     -0.527189   3 C  pz        
+     3      0.462430   1 C  s                48      0.456444   4 C  pz        
+    84     -0.438120  10 N  s                 9     -0.358178   1 C  pz        
+    23      0.357453   2 C  pz               35     -0.339997   3 C  px        
+ 
+ Vector   52  Occ=0.000000D+00  E= 5.927303D-01
+              MO Center=  1.6D+00,  1.6D+00, -1.6D+00, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.950685   1 C  s                45     -0.948011   4 C  s         
+    35     -0.718895   3 C  px               73      0.695729   8 H  s         
+   126     -0.565329  13 O  s                19      0.499525   2 C  py        
+    17      0.494107   2 C  s                22     -0.495322   2 C  py        
+    78     -0.491487   9 H  s                 2     -0.488180   1 C  s         
+ 
+ Vector   53  Occ=0.000000D+00  E= 6.125014D-01
+              MO Center=  1.2D+00,  2.2D+00, -1.9D+00, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.992279   2 C  px               98      1.523875  11 N  s         
+    31     -1.262676   3 C  s                23      1.161076   2 C  pz        
+    22     -0.685395   2 C  py                7      0.594395   1 C  px        
+     8     -0.589069   1 C  py               50      0.499967   4 C  py        
+   126      0.482219  13 O  s                18     -0.470462   2 C  px        
+ 
+ Vector   54  Occ=0.000000D+00  E= 6.495395D-01
+              MO Center=  1.9D+00,  2.6D+00, -1.9D+00, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.302550   2 C  px               22      1.109865   2 C  py        
+    17      0.904174   2 C  s                35     -0.883412   3 C  px        
+   112     -0.767943  12 N  s                45     -0.617050   4 C  s         
+   117      0.604886  12 N  py               36     -0.588605   3 C  py        
+     9      0.514365   1 C  pz               37      0.502541   3 C  pz        
+ 
+ Vector   55  Occ=0.000000D+00  E= 6.600211D-01
+              MO Center=  1.5D+00,  1.7D+00, -1.7D+00, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.104261   3 C  s                35     -1.701885   3 C  px        
+    45     -1.523133   4 C  s                50     -1.434921   4 C  py        
+     3      0.801055   1 C  s                73      0.773196   8 H  s         
+    17     -0.706446   2 C  s                22      0.697058   2 C  py        
+    78     -0.637736   9 H  s                36     -0.589344   3 C  py        
+ 
+ Vector   56  Occ=0.000000D+00  E= 6.651460D-01
+              MO Center=  1.5D+00,  2.2D+00, -1.6D+00, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.441149   2 C  py               45     -1.289095   4 C  s         
+    36     -1.272406   3 C  py               31      1.228689   3 C  s         
+    37     -1.216395   3 C  pz               23      1.042152   2 C  pz        
+   112     -0.883975  12 N  s                17      0.843688   2 C  s         
+    50     -0.846427   4 C  py               49     -0.766320   4 C  px        
+ 
+ Vector   57  Occ=0.000000D+00  E= 6.857017D-01
+              MO Center=  2.0D-01,  1.2D+00, -2.3D+00, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.751129   1 C  px               78     -1.206669   9 H  s         
+    98     -1.155947  11 N  s                50     -1.113540   4 C  py        
+     9      0.899596   1 C  pz              126      0.827864  13 O  s         
+     3      0.805339   1 C  s                 4     -0.669623   1 C  px        
+    49      0.542926   4 C  px               51      0.533340   4 C  pz        
+ 
+ Vector   58  Occ=0.000000D+00  E= 7.223823D-01
+              MO Center=  8.0D-01,  5.2D-01, -2.0D+00, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.872983   3 C  px               31     -1.474074   3 C  s         
+    73     -1.437485   8 H  s                58      1.265738   5 H  s         
+    17      1.189327   2 C  s                50      1.095803   4 C  py        
+    45      1.075693   4 C  s                49      1.077227   4 C  px        
+     8      1.024516   1 C  py               98     -0.977620  11 N  s         
+ 
+ Vector   59  Occ=0.000000D+00  E= 7.710406D-01
+              MO Center=  1.3D+00,  2.0D-01, -1.6D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.760068   4 C  py               78      2.235237   9 H  s         
+    35      1.410606   3 C  px               31     -1.202736   3 C  s         
+    36      0.838294   3 C  py               89     -0.787986  10 N  py        
+    73     -0.675005   8 H  s                47     -0.634792   4 C  py        
+    37      0.626735   3 C  pz               51     -0.626651   4 C  pz        
+ 
+ Vector   60  Occ=0.000000D+00  E= 7.846125D-01
+              MO Center=  2.0D+00,  1.2D+00, -1.4D+00, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.401550   2 C  s                35      1.921748   3 C  px        
+    73     -1.930648   8 H  s                36     -1.706953   3 C  py        
+    37      1.334824   3 C  pz               45      1.090526   4 C  s         
+    21      1.032039   2 C  px               49     -0.986120   4 C  px        
+     3      0.964601   1 C  s               112     -0.778975  12 N  s         
+ 
+ Vector   61  Occ=0.000000D+00  E= 8.129164D-01
+              MO Center=  2.1D+00,  3.2D+00, -1.6D+00, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.249068  12 N  pz              115     -0.853959  12 N  pz        
+    21      0.672521   2 C  px               23     -0.577762   2 C  pz        
+     3      0.298001   1 C  s               116     -0.277718  12 N  px        
+     9      0.244504   1 C  pz               31     -0.232783   3 C  s         
+     8      0.228511   1 C  py               20      0.219363   2 C  pz        
+ 
+ Vector   62  Occ=0.000000D+00  E= 8.289993D-01
+              MO Center=  1.7D+00,  3.1D+00, -1.7D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -2.345593   4 C  s                22      2.180203   2 C  py        
+    21      1.928170   2 C  px               35     -1.836641   3 C  px        
+    17      1.789310   2 C  s               117      1.745268  12 N  py        
+   112     -1.407237  12 N  s                63     -1.364659   6 H  s         
+    36     -1.306723   3 C  py               73      0.867763   8 H  s         
+ 
+ Vector   63  Occ=0.000000D+00  E= 8.561227D-01
+              MO Center=  5.6D-01,  9.7D-01, -2.1D+00, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    90      1.009795  10 N  pz               21     -0.823685   2 C  px        
+    88     -0.703768  10 N  px               87     -0.671711  10 N  pz        
+   104     -0.566796  11 N  pz               45      0.520445   4 C  s         
+    36      0.477181   3 C  py               85      0.471225  10 N  px        
+    49      0.426909   4 C  px               98     -0.402169  11 N  s         
+ 
+ Vector   64  Occ=0.000000D+00  E= 8.631322D-01
+              MO Center=  2.3D+00,  2.7D+00, -1.6D+00, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.174574   4 C  s                21     -1.898997   2 C  px        
+    68      1.454923   7 H  s                36      1.216933   3 C  py        
+   116     -1.207810  12 N  px               23     -1.128571   2 C  pz        
+    35      1.029854   3 C  px               73     -0.871400   8 H  s         
+    17     -0.855124   2 C  s                 3     -0.836448   1 C  s         
+ 
+ Vector   65  Occ=0.000000D+00  E= 8.925944D-01
+              MO Center=  2.6D-01,  1.6D+00, -2.4D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.119195   1 C  s                31     -2.087342   3 C  s         
+    17      2.038189   2 C  s                 7      1.488643   1 C  px        
+    21      1.181051   2 C  px               36     -1.067220   3 C  py        
+     2     -1.030913   1 C  s                89     -1.005382  10 N  py        
+    45     -0.853422   4 C  s                 9      0.833180   1 C  pz        
+ 
+ Vector   66  Occ=0.000000D+00  E= 9.189823D-01
+              MO Center=  9.0D-01,  1.6D+00, -2.1D+00, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -2.914368   4 C  s                 3      2.888014   1 C  s         
+    88      1.750250  10 N  px               17     -1.209144   2 C  s         
+    49      1.212085   4 C  px               22     -1.196644   2 C  py        
+    90      1.050680  10 N  pz               89     -1.014287  10 N  py        
+   117     -0.943210  12 N  py              116     -0.860094  12 N  px        
+ 
+ Vector   67  Occ=0.000000D+00  E= 9.362658D-01
+              MO Center=  1.6D+00,  1.7D+00, -1.7D+00, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.685678   3 C  py               21     -1.345023   2 C  px        
+    45      1.337301   4 C  s                22      1.001588   2 C  py        
+    23     -0.908138   2 C  pz              116      0.855300  12 N  px        
+    51      0.796957   4 C  pz               49      0.658512   4 C  px        
+    31      0.646924   3 C  s                68     -0.617768   7 H  s         
+ 
+ Vector   68  Occ=0.000000D+00  E= 9.646302D-01
+              MO Center=  9.4D-01,  1.8D+00, -1.9D+00, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.737437   2 C  px               36     -1.893803   3 C  py        
+    23      1.664353   2 C  pz              102      1.658230  11 N  px        
+    49     -1.294465   4 C  px                8      1.267767   1 C  py        
+    50      1.068310   4 C  py               98      0.998322  11 N  s         
+     3      0.946694   1 C  s                45     -0.859793   4 C  s         
+ 
+ Vector   69  Occ=0.000000D+00  E= 9.844240D-01
+              MO Center=  1.5D+00,  1.7D+00, -1.7D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -2.407195   2 C  s                 3      2.271401   1 C  s         
+    36      2.243345   3 C  py               45      1.750227   4 C  s         
+    49      1.656487   4 C  px               22      1.010571   2 C  py        
+   102      0.966971  11 N  px               51      0.925242   4 C  pz        
+    89     -0.791247  10 N  py              117      0.777767  12 N  py        
+ 
+ Vector   70  Occ=0.000000D+00  E= 1.002571D+00
+              MO Center=  9.7D-01,  2.0D+00, -2.0D+00, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.920185   1 C  s                17     -1.882058   2 C  s         
+    21      1.685243   2 C  px               45      1.533775   4 C  s         
+   104      1.259418  11 N  pz               36      1.223497   3 C  py        
+    22      1.108577   2 C  py              117      0.946958  12 N  py        
+    49      0.829249   4 C  px              103      0.830932  11 N  py        
+ 
+ Vector   71  Occ=0.000000D+00  E= 1.014784D+00
+              MO Center=  1.1D+00,  1.6D+00, -2.0D+00, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.776083   1 C  s               104     -0.685815  11 N  pz        
+    36      0.559223   3 C  py               49      0.519542   4 C  px        
+    23      0.508164   2 C  pz               88      0.460890  10 N  px        
+   117      0.461573  12 N  py               51      0.411063   4 C  pz        
+     9      0.392288   1 C  pz               89     -0.367394  10 N  py        
+ 
+ Vector   72  Occ=0.000000D+00  E= 1.021125D+00
+              MO Center=  6.3D-01,  2.0D+00, -2.2D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -3.531804   4 C  s                17      3.327048   2 C  s         
+    36     -2.121498   3 C  py                8     -1.562208   1 C  py        
+    22     -1.541591   2 C  py              103      1.240025  11 N  py        
+   102     -1.030476  11 N  px               88      0.774632  10 N  px        
+    44      0.742377   4 C  s                 3      0.734067   1 C  s         
+ 
+ Vector   73  Occ=0.000000D+00  E= 1.077473D+00
+              MO Center=  1.7D+00,  1.5D+00, -1.6D+00, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      4.910865   3 C  s                45     -2.849010   4 C  s         
+    17     -2.426195   2 C  s                49     -1.230567   4 C  px        
+    30     -1.160825   3 C  s               102      1.131148  11 N  px        
+    50     -0.870256   4 C  py               73     -0.834850   8 H  s         
+    44      0.717808   4 C  s                 8      0.687063   1 C  py        
+ 
+ Vector   74  Occ=0.000000D+00  E= 1.109523D+00
+              MO Center=  1.3D+00,  1.3D+00, -1.8D+00, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      2.050466   3 C  px               45      2.053006   4 C  s         
+    37      1.367689   3 C  pz               50      1.357237   4 C  py        
+    49     -1.244572   4 C  px               88     -1.230673  10 N  px        
+    51     -1.151348   4 C  pz                3     -1.095605   1 C  s         
+    17      0.969334   2 C  s                21     -0.930547   2 C  px        
+ 
+ Vector   75  Occ=0.000000D+00  E= 1.130788D+00
+              MO Center=  9.7D-01,  1.1D+00, -1.9D+00, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.554075   4 C  s                35      2.357800   3 C  px        
+    17      2.172640   2 C  s                31     -1.550167   3 C  s         
+     3     -1.412130   1 C  s                49     -1.338776   4 C  px        
+    89      1.284387  10 N  py               88     -1.236114  10 N  px        
+    37      1.166716   3 C  pz               22     -0.929216   2 C  py        
+ 
+ Vector   76  Occ=0.000000D+00  E= 1.148505D+00
+              MO Center=  8.5D-02,  1.2D+00, -2.4D+00, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.348328   3 C  s                45     -0.749136   4 C  s         
+   132     -0.572060  13 O  pz               22      0.514384   2 C  py        
+   129      0.505898  13 O  pz               21     -0.473980   2 C  px        
+   130      0.471323  13 O  px                7     -0.424912   1 C  px        
+    88      0.384973  10 N  px               89      0.379886  10 N  py        
+ 
+ Vector   77  Occ=0.000000D+00  E= 1.171509D+00
+              MO Center=  8.5D-01,  2.3D+00, -2.1D+00, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   132      0.696058  13 O  pz               17     -0.570843   2 C  s         
+   129     -0.424795  13 O  pz                9     -0.416216   1 C  pz        
+    36      0.396308   3 C  py              130     -0.397347  13 O  px        
+    66      0.351389   6 H  pz                7      0.333330   1 C  px        
+     3      0.324671   1 C  s                31      0.325734   3 C  s         
+ 
+ Vector   78  Occ=0.000000D+00  E= 1.192786D+00
+              MO Center=  6.6D-02,  1.7D+00, -2.4D+00, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.877129   2 C  py               31      1.735261   3 C  s         
+    50      0.940876   4 C  py               17     -0.832034   2 C  s         
+   102     -0.790714  11 N  px              103     -0.759090  11 N  py        
+   131     -0.755738  13 O  py               84     -0.737272  10 N  s         
+     3     -0.661531   1 C  s                21     -0.591246   2 C  px        
+ 
+ Vector   79  Occ=0.000000D+00  E= 1.200803D+00
+              MO Center=  1.0D+00,  2.5D+00, -2.1D+00, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.522004   4 C  s                50      1.501746   4 C  py        
+    35      1.117750   3 C  px               31     -0.953368   3 C  s         
+    37      0.636113   3 C  pz               36      0.622928   3 C  py        
+   104     -0.610678  11 N  pz              103     -0.576910  11 N  py        
+   102     -0.547894  11 N  px               22      0.544637   2 C  py        
+ 
+ Vector   80  Occ=0.000000D+00  E= 1.231273D+00
+              MO Center=  6.7D-01,  1.0D+00, -2.0D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.136704   4 C  py               35      2.692809   3 C  px        
+    21     -2.513687   2 C  px               31     -2.480080   3 C  s         
+    17      2.404700   2 C  s                 8     -2.236017   1 C  py        
+   102     -2.157865  11 N  px               45      1.933469   4 C  s         
+    36      1.651097   3 C  py                3     -1.629934   1 C  s         
+ 
+ Vector   81  Occ=0.000000D+00  E= 1.272602D+00
+              MO Center=  7.5D-01,  1.7D+00, -2.0D+00, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.118461   2 C  px               22     -0.826753   2 C  py        
+   116     -0.715201  12 N  px               50     -0.674240   4 C  py        
+    31     -0.609220   3 C  s               104      0.592933  11 N  pz        
+     7      0.557888   1 C  px               88     -0.455733  10 N  px        
+    12      0.438931   1 C  d  0             35     -0.395583   3 C  px        
+ 
+ Vector   82  Occ=0.000000D+00  E= 1.282066D+00
+              MO Center=  3.0D-01,  1.6D+00, -2.3D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      0.639593  10 N  py               50     -0.557120   4 C  py        
+     3     -0.459903   1 C  s                11     -0.441926   1 C  d -1      
+    13      0.422200   1 C  d  1             14      0.376108   1 C  d  2      
+   104      0.356098  11 N  pz               98      0.339664  11 N  s         
+    12     -0.337232   1 C  d  0             23     -0.302708   2 C  pz        
+ 
+ Vector   83  Occ=0.000000D+00  E= 1.338786D+00
+              MO Center=  8.4D-01,  1.3D+00, -2.0D+00, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      3.624766   3 C  s                50     -2.504365   4 C  py        
+     8     -2.253509   1 C  py                3     -1.877715   1 C  s         
+   102     -1.772028  11 N  px               22      1.567974   2 C  py        
+    89      1.559020  10 N  py               45     -1.530923   4 C  s         
+    88      1.417292  10 N  px              103     -1.328155  11 N  py        
+ 
+ Vector   84  Occ=0.000000D+00  E= 1.344403D+00
+              MO Center=  1.2D+00,  2.2D+00, -2.1D+00, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.133945   3 C  px                7      1.127755   1 C  px        
+    21      1.104792   2 C  px               45     -1.081252   4 C  s         
+   116     -0.972178  12 N  px                3      0.798006   1 C  s         
+   102     -0.688650  11 N  px                9      0.648792   1 C  pz        
+    50     -0.613082   4 C  py               37     -0.575677   3 C  pz        
+ 
+ Vector   85  Occ=0.000000D+00  E= 1.379657D+00
+              MO Center=  1.2D+00,  1.9D+00, -1.9D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      6.477582   3 C  s                22      3.972070   2 C  py        
+    45     -3.363652   4 C  s                17     -2.930268   2 C  s         
+    35     -2.366115   3 C  px               21     -1.993650   2 C  px        
+    50     -1.876741   4 C  py                8     -1.828959   1 C  py        
+   116      1.509067  12 N  px               23     -1.476460   2 C  pz        
+ 
+ Vector   86  Occ=0.000000D+00  E= 1.454331D+00
+              MO Center=  1.2D+00,  1.7D+00, -1.9D+00, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      5.859994   3 C  s                17     -3.889160   2 C  s         
+    22      2.709116   2 C  py               35     -2.220081   3 C  px        
+    21     -2.154092   2 C  px               37     -1.566376   3 C  pz        
+    98     -1.563099  11 N  s                36      1.501498   3 C  py        
+   112      1.421692  12 N  s                23     -1.414504   2 C  pz        
+ 
+ Vector   87  Occ=0.000000D+00  E= 1.483186D+00
+              MO Center=  9.6D-01,  1.2D+00, -1.9D+00, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      5.599078   3 C  s                22      3.858782   2 C  py        
+    84      3.535147  10 N  s                45     -3.446409   4 C  s         
+   112     -2.911526  12 N  s                35     -2.821781   3 C  px        
+    17     -2.707116   2 C  s                98      1.704433  11 N  s         
+    21      1.583330   2 C  px               50     -1.541203   4 C  py        
+ 
+ Vector   88  Occ=0.000000D+00  E= 1.526986D+00
+              MO Center=  1.7D+00,  2.2D+00, -1.7D+00, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   112      5.276842  12 N  s                17     -4.300255   2 C  s         
+    84      3.046488  10 N  s                22     -2.653869   2 C  py        
+    98      1.908696  11 N  s                 3     -1.554367   1 C  s         
+    21     -1.473372   2 C  px              117     -1.392098  12 N  py        
+    45     -1.333545   4 C  s                49      1.102041   4 C  px        
+ 
+ Vector   89  Occ=0.000000D+00  E= 1.565492D+00
+              MO Center=  1.8D+00,  1.2D+00, -1.5D+00, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   112      1.673052  12 N  s                21     -1.297431   2 C  px        
+    17     -1.070134   2 C  s                35      1.003226   3 C  px        
+     3     -0.974472   1 C  s                 8     -0.961871   1 C  py        
+    45      0.812976   4 C  s                36      0.803719   3 C  py        
+    98      0.750547  11 N  s                22     -0.744941   2 C  py        
+ 
+ Vector   90  Occ=0.000000D+00  E= 1.584345D+00
+              MO Center=  1.7D+00,  1.0D+00, -1.5D+00, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.515507   2 C  s               112     -2.496553  12 N  s         
+    31     -2.010114   3 C  s                21      1.654625   2 C  px        
+    36     -1.447350   3 C  py                8      1.348831   1 C  py        
+    23      1.178587   2 C  pz                3      1.088133   1 C  s         
+    50      0.981233   4 C  py               98     -0.874592  11 N  s         
+ 
+ Vector   91  Occ=0.000000D+00  E= 1.640167D+00
+              MO Center=  6.9D-01,  1.0D+00, -2.1D+00, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.069713  11 N  s                31     -1.491515   3 C  s         
+    84     -1.436485  10 N  s                45      1.269367   4 C  s         
+    50      1.219525   4 C  py               21      1.213196   2 C  px        
+     8     -0.926665   1 C  py               90     -0.928515  10 N  pz        
+    89     -0.871360  10 N  py              112     -0.596594  12 N  s         
+ 
+ Vector   92  Occ=0.000000D+00  E= 1.665003D+00
+              MO Center=  1.7D+00,  1.8D+00, -1.6D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.046670  11 N  s                36      1.600858   3 C  py        
+    49      1.435849   4 C  px                8     -1.256776   1 C  py        
+    89     -1.063542  10 N  py               17     -0.998720   2 C  s         
+   117      0.922444  12 N  py               22      0.886553   2 C  py        
+    50      0.833408   4 C  py               21      0.824105   2 C  px        
+ 
+ Vector   93  Occ=0.000000D+00  E= 1.695899D+00
+              MO Center=  1.3D+00,  1.3D+00, -1.8D+00, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    84      4.382713  10 N  s                31      2.828237   3 C  s         
+    21     -2.277574   2 C  px               36      2.238628   3 C  py        
+    98     -2.058763  11 N  s                45     -1.951806   4 C  s         
+    50     -1.929487   4 C  py               49      1.614222   4 C  px        
+    51      1.449256   4 C  pz                3     -1.430878   1 C  s         
+ 
+ Vector   94  Occ=0.000000D+00  E= 1.743089D+00
+              MO Center=  2.1D+00,  2.2D+00, -1.5D+00, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.875495  11 N  s                17     -0.953180   2 C  s         
+     8     -0.573372   1 C  py               97     -0.557345  11 N  s         
+   116      0.532333  12 N  px              118      0.513764  12 N  pz        
+    89     -0.506626  10 N  py                7     -0.499756   1 C  px        
+    50      0.490698   4 C  py               21      0.479881   2 C  px        
+ 
+ Vector   95  Occ=0.000000D+00  E= 1.758850D+00
+              MO Center=  2.0D+00,  1.9D+00, -1.5D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.639102  11 N  s                17     -1.092970   2 C  s         
+   116      0.746718  12 N  px                8     -0.647645   1 C  py        
+    84     -0.650654  10 N  s                76     -0.509754   8 H  pz        
+    50      0.505955   4 C  py               64     -0.507956   6 H  px        
+    89     -0.486061  10 N  py               81     -0.446103   9 H  pz        
+ 
+ Vector   96  Occ=0.000000D+00  E= 1.768722D+00
+              MO Center=  1.1D+00,  1.6D+00, -1.9D+00, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.318276   1 C  s                45     -1.245375   4 C  s         
+    36     -1.238907   3 C  py              126     -1.137872  13 O  s         
+    17      0.953532   2 C  s                98     -0.762952  11 N  s         
+    49     -0.758450   4 C  px              112     -0.691037  12 N  s         
+     8      0.661000   1 C  py               21      0.479902   2 C  px        
+ 
+ Vector   97  Occ=0.000000D+00  E= 1.808276D+00
+              MO Center=  1.9D+00,  2.1D+00, -1.6D+00, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.201933   3 C  s                23     -0.709744   2 C  pz        
+    17     -0.636741   2 C  s               118      0.594214  12 N  pz        
+   116     -0.560607  12 N  px               71     -0.523171   7 H  pz        
+    81     -0.516969   9 H  pz               35     -0.488255   3 C  px        
+    84      0.478606  10 N  s                66     -0.463072   6 H  pz        
+ 
+ Vector   98  Occ=0.000000D+00  E= 1.826349D+00
+              MO Center=  8.1D-01,  1.1D+00, -2.0D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.143597   1 C  s                31     -1.511288   3 C  s         
+    17      1.284677   2 C  s               126     -1.195234  13 O  s         
+    89     -0.911806  10 N  py               22     -0.760459   2 C  py        
+   117      0.692287  12 N  py               84     -0.658184  10 N  s         
+   102      0.627529  11 N  px              103      0.558990  11 N  py        
+ 
+ Vector   99  Occ=0.000000D+00  E= 1.840144D+00
+              MO Center=  1.2D+00,  1.6D+00, -1.8D+00, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.039742   1 C  s                98     -2.418718  11 N  s         
+    36      2.037772   3 C  py               45      1.997231   4 C  s         
+    31     -1.715550   3 C  s                35      1.389573   3 C  px        
+    49      1.250343   4 C  px              126     -1.100498  13 O  s         
+    21     -1.062295   2 C  px               50      0.852051   4 C  py        
+ 
+ Vector  100  Occ=0.000000D+00  E= 1.855975D+00
+              MO Center=  1.2D+00,  1.3D+00, -1.8D+00, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.093033   2 C  s                31     -2.131466   3 C  s         
+    36     -2.070137   3 C  py               84     -1.941559  10 N  s         
+    21      1.861431   2 C  px               98      1.505500  11 N  s         
+    49     -1.236901   4 C  px              112     -1.069402  12 N  s         
+    88     -0.978626  10 N  px              117      0.953591  12 N  py        
+ 
+ Vector  101  Occ=0.000000D+00  E= 1.870587D+00
+              MO Center=  1.2D+00,  1.3D+00, -1.8D+00, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -1.906418   2 C  py               17      1.862157   2 C  s         
+    35      1.590620   3 C  px               84     -1.371259  10 N  s         
+   126      1.221491  13 O  s               112      1.163103  12 N  s         
+    31     -1.002740   3 C  s                37      1.003733   3 C  pz        
+    36     -0.828759   3 C  py               49     -0.818773   4 C  px        
+ 
+ Vector  102  Occ=0.000000D+00  E= 1.890252D+00
+              MO Center=  1.4D+00,  1.4D+00, -1.8D+00, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.087691   2 C  s                98      1.968551  11 N  s         
+    36     -1.796129   3 C  py               21      1.559812   2 C  px        
+   112     -1.175981  12 N  s                31     -0.919349   3 C  s         
+    23      0.897714   2 C  pz               49     -0.798354   4 C  px        
+    97     -0.748888  11 N  s                45     -0.714480   4 C  s         
+ 
+ Vector  103  Occ=0.000000D+00  E= 1.917643D+00
+              MO Center=  4.5D-01,  1.6D+00, -2.3D+00, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.688251   4 C  s                31     -2.787160   3 C  s         
+    50      2.631010   4 C  py               98     -2.306397  11 N  s         
+    17      2.192948   2 C  s                35      2.139003   3 C  px        
+    21     -2.066115   2 C  px               36      1.754613   3 C  py        
+   102     -1.512498  11 N  px               84     -1.321456  10 N  s         
+ 
+ Vector  104  Occ=0.000000D+00  E= 1.963221D+00
+              MO Center=  2.1D+00,  2.5D+00, -1.5D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.367799   2 C  s               116      1.817150  12 N  px        
+   112     -1.712986  12 N  s                22      1.463458   2 C  py        
+    45     -0.965571   4 C  s                36     -0.797907   3 C  py        
+   117      0.781166  12 N  py               98     -0.758682  11 N  s         
+    88      0.683142  10 N  px              118      0.646456  12 N  pz        
+ 
+ Vector  105  Occ=0.000000D+00  E= 1.985649D+00
+              MO Center=  1.2D+00,  1.8D+00, -1.9D+00, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.471527   4 C  s                 8      1.939660   1 C  py        
+    88     -1.914646  10 N  px               17     -1.598039   2 C  s         
+   102      1.460621  11 N  px               31     -1.408848   3 C  s         
+   117      1.266645  12 N  py               50      1.146399   4 C  py        
+    21      1.139759   2 C  px               90     -1.144463  10 N  pz        
+ 
+ Vector  106  Occ=0.000000D+00  E= 2.048769D+00
+              MO Center=  1.0D+00,  1.3D+00, -1.9D+00, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.987114  11 N  s                21      1.794978   2 C  px        
+    31     -1.367383   3 C  s                17     -1.269871   2 C  s         
+    88      1.231768  10 N  px               22      1.141877   2 C  py        
+   112     -1.129244  12 N  s                97     -0.853822  11 N  s         
+    49      0.829569   4 C  px               90      0.770921  10 N  pz        
+ 
+ Vector  107  Occ=0.000000D+00  E= 2.061829D+00
+              MO Center=  1.7D+00,  1.2D+00, -1.5D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   112     -1.093850  12 N  s                21      1.031033   2 C  px        
+    22      0.927944   2 C  py               84      0.805917  10 N  s         
+    17     -0.655137   2 C  s                40      0.654495   3 C  d  0      
+   117      0.640526  12 N  py               98      0.619719  11 N  s         
+   126      0.549458  13 O  s                76     -0.538538   8 H  pz        
+ 
+ Vector  108  Occ=0.000000D+00  E= 2.101459D+00
+              MO Center=  1.2D+00,  1.4D+00, -1.8D+00, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -5.391196   4 C  s                31      5.280807   3 C  s         
+    17     -2.774347   2 C  s                 3      2.477189   1 C  s         
+    35     -2.478925   3 C  px               50     -1.889150   4 C  py        
+    88      1.740805  10 N  px              126     -1.508167  13 O  s         
+    37     -1.231016   3 C  pz               22      1.131059   2 C  py        
+ 
+ Vector  109  Occ=0.000000D+00  E= 2.153013D+00
+              MO Center=  8.3D-01,  2.3D+00, -2.2D+00, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   126      1.089722  13 O  s                89     -0.720436  10 N  py        
+     9      0.698195   1 C  pz               49      0.631006   4 C  px        
+     7      0.603527   1 C  px              106      0.564410  11 N  d -1      
+   104     -0.489731  11 N  pz              125     -0.443872  13 O  s         
+   120      0.432318  12 N  d -1            105     -0.406674  11 N  d -2      
+ 
+ Vector  110  Occ=0.000000D+00  E= 2.158681D+00
+              MO Center=  4.2D-01,  1.0D+00, -2.2D+00, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   126      2.174137  13 O  s                89     -1.940855  10 N  py        
+     7      1.757487   1 C  px                3      1.454047   1 C  s         
+    49      1.444081   4 C  px               45     -1.412995   4 C  s         
+    31     -1.264716   3 C  s                88      1.134126  10 N  px        
+     9      0.939750   1 C  pz               90      0.925277  10 N  pz        
+ 
+ Vector  111  Occ=0.000000D+00  E= 2.253648D+00
+              MO Center=  7.3D-01,  1.5D+00, -2.1D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    88      0.657868  10 N  px               45     -0.550125   4 C  s         
+   112      0.470305  12 N  s                93     -0.458804  10 N  d  0      
+    89     -0.443640  10 N  py               92      0.394263  10 N  d -1      
+   108      0.394445  11 N  d  1              8     -0.386111   1 C  py        
+   107     -0.376432  11 N  d  0              3      0.359980   1 C  s         
+ 
+ Vector  112  Occ=0.000000D+00  E= 2.256184D+00
+              MO Center=  5.5D-01,  2.5D-01, -2.0D+00, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   126      1.715917  13 O  s                84      1.564442  10 N  s         
+     3     -1.381480   1 C  s                 8      1.384360   1 C  py        
+    31      1.365666   3 C  s                89      1.149780  10 N  py        
+    98     -1.010169  11 N  s                 7      0.998590   1 C  px        
+    83     -0.807541  10 N  s                50     -0.742177   4 C  py        
+ 
+ Vector  113  Occ=0.000000D+00  E= 2.341210D+00
+              MO Center=  1.2D+00,  1.7D+00, -1.9D+00, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      5.647134   3 C  s                22      3.259442   2 C  py        
+    17     -3.124728   2 C  s                45     -2.232864   4 C  s         
+    35     -2.115564   3 C  px              126      1.279074  13 O  s         
+    50     -1.266254   4 C  py              112     -1.252370  12 N  s         
+    37     -1.227067   3 C  pz                7      1.028363   1 C  px        
+ 
+ Vector  114  Occ=0.000000D+00  E= 2.392900D+00
+              MO Center=  1.3D+00,  1.5D+00, -1.8D+00, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      5.037861   3 C  s                17     -3.187330   2 C  s         
+    22      2.683008   2 C  py               45     -2.124557   4 C  s         
+    35     -1.957330   3 C  px               37     -1.207996   3 C  pz        
+    50     -1.039587   4 C  py               36      0.952674   3 C  py        
+    21     -0.765940   2 C  px               23     -0.748599   2 C  pz        
+ 
+ Vector  115  Occ=0.000000D+00  E= 2.404868D+00
+              MO Center=  1.3D+00,  2.3D+00, -1.9D+00, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   126      1.290227  13 O  s                84     -1.123254  10 N  s         
+    17     -0.852725   2 C  s                98      0.810073  11 N  s         
+   125     -0.759312  13 O  s                89     -0.752607  10 N  py        
+   112      0.745425  12 N  s                 8     -0.729382   1 C  py        
+     7      0.685382   1 C  px              102     -0.613009  11 N  px        
+ 
+ Vector  116  Occ=0.000000D+00  E= 2.429306D+00
+              MO Center=  1.3D+00,  2.3D+00, -1.9D+00, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   112      1.718162  12 N  s                22     -1.548076   2 C  py        
+    31     -1.286817   3 C  s                45      0.795045   4 C  s         
+    35      0.780160   3 C  px              117     -0.753466  12 N  py        
+    21     -0.602997   2 C  px                3     -0.572389   1 C  s         
+   111     -0.570578  12 N  s               121     -0.547539  12 N  d  0      
+ 
+ Vector  117  Occ=0.000000D+00  E= 2.507878D+00
+              MO Center=  1.5D+00,  2.2D+00, -1.8D+00, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.525249   2 C  s               112     -2.018569  12 N  s         
+    84     -1.362728  10 N  s                21      1.355937   2 C  px        
+   117      1.009138  12 N  py               36     -0.866370   3 C  py        
+     7      0.797792   1 C  px              111      0.736607  12 N  s         
+   126      0.716255  13 O  s                31     -0.635917   3 C  s         
+ 
+ Vector  118  Occ=0.000000D+00  E= 2.540101D+00
+              MO Center=  1.5D+00,  2.7D+00, -1.9D+00, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.547527   2 C  s               112     -2.307362  12 N  s         
+    98     -1.665202  11 N  s               117      1.463450  12 N  py        
+    31     -1.266165   3 C  s                21      1.227768   2 C  px        
+     3      1.150468   1 C  s                36     -0.994783   3 C  py        
+     7      0.926699   1 C  px               84     -0.812164  10 N  s         
+ 
+ Vector  119  Occ=0.000000D+00  E= 2.575790D+00
+              MO Center=  1.5D+00,  2.1D+00, -1.8D+00, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      4.077260   3 C  s                22      2.632957   2 C  py        
+    98      2.559779  11 N  s               112     -2.388829  12 N  s         
+    45     -2.346033   4 C  s                35     -1.351034   3 C  px        
+    17     -1.341550   2 C  s               103     -1.250298  11 N  py        
+    84      1.171670  10 N  s               116      0.971912  12 N  px        
+ 
+ Vector  120  Occ=0.000000D+00  E= 2.596346D+00
+              MO Center=  1.4D+00,  1.8D+00, -1.8D+00, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      3.624431   3 C  s                17     -2.853837   2 C  s         
+   112      2.690710  12 N  s                45     -2.108038   4 C  s         
+    98     -1.440204  11 N  s               117     -1.416656  12 N  py        
+    21     -1.339697   2 C  px               50     -1.205430   4 C  py        
+   111     -1.082960  12 N  s                84     -1.025723  10 N  s         
+ 
+ Vector  121  Occ=0.000000D+00  E= 2.618103D+00
+              MO Center=  1.3D+00,  2.7D+00, -2.0D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.883921   3 C  s                17     -0.580345   2 C  s         
+   122      0.528591  12 N  d  1             98      0.486410  11 N  s         
+    26      0.460981   2 C  d  0            121     -0.444635  12 N  d  0      
+   120      0.423444  12 N  d -1             45     -0.408683   4 C  s         
+    66     -0.402465   6 H  pz              108     -0.387095  11 N  d  1      
+ 
+ Vector  122  Occ=0.000000D+00  E= 2.643949D+00
+              MO Center=  6.7D-01,  1.5D+00, -2.1D+00, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.289022  11 N  s                84     -2.562850  10 N  s         
+    21      2.166608   2 C  px               31     -1.871967   3 C  s         
+    45      1.756288   4 C  s               112     -1.421880  12 N  s         
+   102      1.096836  11 N  px               23      1.075576   2 C  pz        
+    49     -1.075298   4 C  px               97     -1.008522  11 N  s         
+ 
+ Vector  123  Occ=0.000000D+00  E= 2.695988D+00
+              MO Center=  1.7D+00,  1.1D+00, -1.5D+00, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.219920   4 C  s                84     -2.016903  10 N  s         
+    36      1.228849   3 C  py               31     -1.201765   3 C  s         
+     8     -1.072327   1 C  py               77     -0.996001   9 H  s         
+    89     -0.964481  10 N  py               47     -0.907535   4 C  py        
+    80     -0.861675   9 H  py               35      0.832137   3 C  px        
+ 
+ Vector  124  Occ=0.000000D+00  E= 2.723213D+00
+              MO Center=  4.7D-01,  1.1D+00, -2.2D+00, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.628862   2 C  px              102      1.175114  11 N  px        
+    98      1.133341  11 N  s                88     -1.100226  10 N  px        
+    57     -1.040433   5 H  s                 8      0.998451   1 C  py        
+    23      0.860685   2 C  pz               36     -0.822815   3 C  py        
+     7      0.795339   1 C  px              112     -0.775930  12 N  s         
+ 
+ Vector  125  Occ=0.000000D+00  E= 2.758732D+00
+              MO Center=  1.7D+00,  2.5D+00, -1.8D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.428832   4 C  s                84     -1.253940  10 N  s         
+   112     -1.164955  12 N  s                17      0.974189   2 C  s         
+    31     -0.858332   3 C  s                98     -0.806014  11 N  s         
+     3      0.756705   1 C  s               119     -0.719797  12 N  d -2      
+    67      0.715676   7 H  s                35      0.710595   3 C  px        
+ 
+ Vector  126  Occ=0.000000D+00  E= 2.821135D+00
+              MO Center=  1.3D+00,  2.6D+00, -1.9D+00, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   112      1.524293  12 N  s                45     -1.346837   4 C  s         
+     3     -1.337821   1 C  s                84      1.217631  10 N  s         
+    98      1.070388  11 N  s                62     -1.019833   6 H  s         
+    31      0.753745   3 C  s               116     -0.757118  12 N  px        
+   102     -0.727160  11 N  px              103     -0.642695  11 N  py        
+ 
+ Vector  127  Occ=0.000000D+00  E= 2.849696D+00
+              MO Center= -2.5D-02,  1.9D+00, -2.6D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   102      1.327449  11 N  px               84      1.259707  10 N  s         
+     8      1.027140   1 C  py               31     -1.025758   3 C  s         
+    21      0.805550   2 C  px               57     -0.646773   5 H  s         
+   104      0.629666  11 N  pz               67     -0.582910   7 H  s         
+    62      0.559192   6 H  s               116      0.551944  12 N  px        
+ 
+ Vector  128  Occ=0.000000D+00  E= 2.876389D+00
+              MO Center= -7.8D-01,  1.6D+00, -2.9D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   134      0.785641  13 O  d -1             84     -0.585422  10 N  s         
+    45      0.479846   4 C  s                11     -0.441854   1 C  d -1      
+   133     -0.381130  13 O  d -2            102     -0.342971  11 N  px        
+    93      0.316208  10 N  d  0            108      0.302496  11 N  d  1      
+     8     -0.247501   1 C  py               57      0.229164   5 H  s         
+ 
+ Vector  129  Occ=0.000000D+00  E= 2.927435D+00
+              MO Center=  1.2D+00,  7.4D-01, -1.7D+00, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    84      1.827166  10 N  s                36      1.065798   3 C  py        
+    21     -0.874070   2 C  px               56      0.841330   4 C  d  2      
+    38      0.786796   3 C  d -2             98     -0.740190  11 N  s         
+    52     -0.733454   4 C  d -2             95     -0.734798  10 N  d  2      
+    49      0.724091   4 C  px                3     -0.716271   1 C  s         
+ 
+ Vector  130  Occ=0.000000D+00  E= 3.054187D+00
+              MO Center=  8.7D-01,  1.3D+00, -2.0D+00, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    84      1.570164  10 N  s                77      1.026989   9 H  s         
+    98      0.997029  11 N  s                57     -0.868160   5 H  s         
+    17     -0.863241   2 C  s                 3     -0.801004   1 C  s         
+    44     -0.748035   4 C  s                45     -0.743937   4 C  s         
+    80      0.657702   9 H  py               24      0.606869   2 C  d -2      
+ 
+ Vector  131  Occ=0.000000D+00  E= 3.118627D+00
+              MO Center=  1.1D+00,  9.4D-01, -1.8D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.780339   3 C  s                72     -1.435591   8 H  s         
+    17     -1.215061   2 C  s                45     -1.219001   4 C  s         
+    57      0.993267   5 H  s                42      0.959690   3 C  d  2      
+    41     -0.801325   3 C  d  1             74      0.791406   8 H  px        
+    56      0.776625   4 C  d  2             77      0.740143   9 H  s         
+ 
+ Vector  132  Occ=0.000000D+00  E= 3.194564D+00
+              MO Center= -1.0D+00,  1.5D+00, -3.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   135      0.759679  13 O  d  0            136     -0.565010  13 O  d  1      
+    12      0.452966   1 C  d  0            137     -0.432953  13 O  d  2      
+    13     -0.374712   1 C  d  1            132      0.318665  13 O  pz        
+    57      0.278760   5 H  s                14     -0.259696   1 C  d  2      
+    92     -0.241669  10 N  d -1             84     -0.238509  10 N  s         
+ 
+ Vector  133  Occ=0.000000D+00  E= 3.402797D+00
+              MO Center=  2.3D+00,  3.6D+00, -1.6D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   112      3.496453  12 N  s                17     -2.401373   2 C  s         
+    62     -2.243263   6 H  s                67     -1.582197   7 H  s         
+    36      1.357402   3 C  py               65      1.317134   6 H  py        
+   111      1.103517  12 N  s               119     -1.082851  12 N  d -2      
+    21     -1.021479   2 C  px               69      0.983522   7 H  px        
+ 
+ Vector  134  Occ=0.000000D+00  E= 3.535632D+00
+              MO Center= -9.0D-01,  1.6D+00, -3.0D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   126      1.899108  13 O  s                 3     -1.207588   1 C  s         
+   130      0.894454  13 O  px              136     -0.820859  13 O  d  1      
+     2     -0.813061   1 C  s                67     -0.699410   7 H  s         
+   137      0.700786  13 O  d  2              4      0.627639   1 C  px        
+   125     -0.578236  13 O  s               112      0.568645  12 N  s         
+ 
+ Vector  135  Occ=0.000000D+00  E= 3.543862D+00
+              MO Center=  1.6D-01,  2.2D+00, -2.5D+00, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    67      1.501044   7 H  s                31     -1.236721   3 C  s         
+    17      1.090110   2 C  s               112     -0.923119  12 N  s         
+   123     -0.796377  12 N  d  2             69     -0.766888   7 H  px        
+   133     -0.737807  13 O  d -2              8      0.719117   1 C  py        
+   116     -0.700137  12 N  px               10     -0.674016   1 C  d -2      
+ 
+ Vector  136  Occ=0.000000D+00  E= 3.594006D+00
+              MO Center=  9.0D-01,  2.4D+00, -2.1D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    67      1.653847   7 H  s                31     -1.370212   3 C  s         
+   123     -1.067522  12 N  d  2            116     -0.898460  12 N  px        
+    21      0.890541   2 C  px               62     -0.871688   6 H  s         
+    69     -0.814005   7 H  px               28     -0.737681   2 C  d  2      
+    22     -0.732762   2 C  py              112     -0.652156  12 N  s         
+ 
+ Vector  137  Occ=0.000000D+00  E= 3.743970D+00
+              MO Center=  1.2D+00,  1.2D+00, -1.8D+00, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.988511   3 C  s                72     -1.448399   8 H  s         
+    45     -1.345752   4 C  s                77      1.330623   9 H  s         
+    42      1.320944   3 C  d  2             56      1.082465   4 C  d  2      
+    84      0.986009  10 N  s                41     -0.932054   3 C  d  1      
+    57     -0.897256   5 H  s                91      0.895735  10 N  d -2      
+ 
+
+ center of mass
+ --------------
+ x =   1.64275509 y =   3.20926620 z =  -3.85862890
+
+ moments of inertia (a.u.)
+ ------------------
+         703.584852544337        -195.428163345923        -301.728037005946
+        -195.428163345923         788.387966102855         -20.658375111604
+        -301.728037005946         -20.658375111604        1182.264404209355
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -29.000000    -29.000000     58.000000
+ 
+     1   1 0 0      2.256531    -49.102701    -49.102701    100.461934
+     1   0 1 0     -0.774702    -93.185605    -93.185605    185.596509
+     1   0 0 1      1.145943    111.187383    111.187383   -221.228823
+ 
+     2   2 0 0    -28.383911   -271.443343   -271.443343    514.502774
+     2   1 1 0     10.323552   -210.403036   -210.403036    431.129623
+     2   1 0 1     -8.449715    106.754404    106.754404   -221.958523
+     2   0 2 0    -29.409896   -468.351919   -468.351919    907.293943
+     2   0 1 1      7.594222    352.332999    352.332999   -697.071775
+     2   0 0 2    -44.523904   -485.580253   -485.580253    926.636602
+ 
+
+ Parallel integral file used     871 records with       0 large values
+
+
+ Task  times  cpu:       28.3s     wall:       28.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                           NWChem Real-Time TDDFT Module
+                           -----------------------------
+ 
+ 
+                          Cytosine CD fitting + CAM-B3LYP
+ 
+ 
+  int_init: cando_txs set to always be  F
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                       user specified              3        5   2s1p
+ C                       user specified              6       14   3s2p1d
+ N                       user specified              6       14   3s2p1d
+ O                       user specified              6       14   3s2p1d
+
+
+
+  The DFT is already converged 
+
+         Total DFT energy =   -394.714441178850
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    13
+          No. of electrons :    58
+           Alpha electrons :    29
+            Beta electrons :    29
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:   137
+                     number of shells:    63
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:   427
+                     number of shells:   142
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-09
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+                   CAM-Becke88 Exchange Functional  1.000          
+                      VWN V Correlation Functional  0.190 local    
+              Lee-Yang-Parr Correlation Functional  0.810          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.19
+           Beta            :  0.46
+           Gamma           :  0.33
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49          11.0       434
+          H                   0.35       45          13.0       434
+          N                   0.65       49          12.0       434
+          O                   0.60       49          13.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   617
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  
+ *************************
+ * Closed-shell RT-TDDFT *
+ *************************
+  
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:         8014363.
+            This is reduced with Schwarz screening to:         4679066.
+            Incore requires a per proc buffer size of:         2077356.
+  
+  
+ Geometry               Atoms      Basis func.   Nuc. charge          Nuc. dip. 
+ mom.
+ -------------------------------------------------------------------------------
+ ----------
+ *system              13 (100% )   137 (100% )     58.00      100.46    185.60   -221.23
+ [prof] Fock core initialization took 1 ms.
+ 
+=============== Geometry Initialization ===============
+  Active geometry: "system"
+  No linear dependencies
+  Number of atomic orbitals    = 137
+  Number of molecular orbitals = 137
+=======================================================
+ 
+ 
+ 
+             System parameters
+             -----------------
+     No. atoms              : 13
+     Wavefunction type      : restricted
+     No. alpha electrons    : 29
+     No. beta electrons     : 29
+     Total no. electrons    : 58
+     System charge          : 0
+ 
+ 
+               2e integrals
+               ------------
+     tol2e for real part of Fock matrix:  1.0000E-10
+     tol2e for imag part of Fock matrix:  1.0000E-12
+ 
+ 
+                    Propagation parameters
+                    ----------------------
+     End time (tmax)       :  1.0000E+00 au =  2.4189E-02 fs
+     Time step (dt)        :  2.0000E-01 au =  4.8378E-03 fs
+     No. time steps (nt)   : 5
+     Progagation method    : 2nd order Magnus w/ self-consistent interpolation
+     Exponentiation method : Adaptive contractive power series
+ 
+ 
+                        Tolerances
+                        ----------
+     Zero / comparison / check tolerance  :  1.0000E-08
+     Series convergence tolerance         :  1.0000E-10
+     Interpolation convergence tolerance  :  1.0000E-07
+     Reqd no. zero terms in series        : 3
+     Reqd no. zero terms in interpolation : 1
+ 
+ 
+                Output and checking parameters
+                ------------------------------
+     Quantites to print : messages, dipole, field, energy, <S^2>
+     No. print points   : 5 (once every 1 time steps)
+     No. checks         : 5 (once every 1 time steps)
+     No. restart points : None
+     Checking level     : 3 (full--not implemented yet)
+     Profiling          : Yes
+ 
+ 
+ Dipole and quadrupole matrices
+ ------------------------------
+     Center of mass = ( 1.6428E+00,  3.2093E+00, -3.8586E+00)
+     norm[D_x]  =  6.1131E+00
+     norm[D_y]  =  8.3085E+00
+     norm[D_z]  =  5.9750E+00
+     norm[Q_xx] =  3.9419E+01
+     norm[Q_xy] =  4.1466E+01
+     norm[Q_xz] =  1.5333E+01
+     norm[Q_yy] =  7.1080E+01
+     norm[Q_yz] =  2.7486E+01
+     norm[Q_zz] =  3.8424E+01
+ 
+ 
+         Applied fields
+         --------------
+     (none specified)
+ 
+ 
+        Excitation rules
+        ----------------
+     (none specified--system will not be excited)
+ 
+ 
+                             Closed shell propagation
+                             ------------------------
+ 
+****************************** WARNING ****************************** 
+  Starting movecs not specified--trying SCF output: 
+   ./cytosine.movecs 
+********************************************************************* 
+ 
+     File name              : ./cytosine.movecs
+     Job title              : Cytosine CD fitting + CAM-B3LYP
+     Basis set name         : ao basis
+     SCF type               : dft
+     Atomic orbitals        : 137
+     Molecular orbitals     : 137
+ 
+   Vector      Occupation     Eigenvalue [au]
+ --------------------------------------------
+         1        2.00       -1.91432980E+01
+         2        2.00       -1.44560333E+01
+         3        2.00       -1.44104250E+01
+         4        2.00       -1.43728590E+01
+         5        2.00       -1.03649178E+01
+         6        2.00       -1.03551113E+01
+         7        2.00       -1.03310728E+01
+         8        2.00       -1.02652043E+01
+         9        2.00       -1.11805486E+00
+        10        2.00       -1.06871393E+00
+        11        2.00       -1.03371209E+00
+        12        2.00       -9.61671955E-01
+        13        2.00       -8.81099301E-01
+        14        2.00       -7.63602750E-01
+        15        2.00       -7.40023822E-01
+        16        2.00       -6.73336659E-01
+        17        2.00       -6.53981890E-01
+        18        2.00       -6.14174549E-01
+        19        2.00       -5.88327573E-01
+        20        2.00       -5.31123198E-01
+        21        2.00       -5.27218051E-01
+        22        2.00       -5.12525925E-01
+        23        2.00       -4.55985167E-01
+        24        2.00       -4.49594143E-01
+        25        2.00       -4.04619504E-01
+        26        2.00       -3.26990562E-01
+        27        2.00       -3.17572035E-01
+        28        2.00       -2.98909482E-01
+        29        2.00       -2.80044352E-01
+        30        0.00        1.01979914E-02
+        31        0.00        7.58809532E-02
+        32        0.00        9.11990178E-02
+        33        0.00        1.13079219E-01
+        34        0.00        1.40405386E-01
+        35        0.00        1.65591510E-01
+        36        0.00        1.94008947E-01
+        37        0.00        2.10613015E-01
+        38        0.00        2.70121330E-01
+        39        0.00        2.92985020E-01
+        40        0.00        3.50308285E-01
+        41        0.00        3.56779976E-01
+        42        0.00        3.76415140E-01
+        43        0.00        3.98959964E-01
+        44        0.00        4.21443521E-01
+        45        0.00        4.83638890E-01
+        46        0.00        4.87464022E-01
+        47        0.00        5.01907003E-01
+        48        0.00        5.23918173E-01
+        49        0.00        5.63040484E-01
+        50        0.00        5.70226261E-01
+        51        0.00        5.81801175E-01
+        52        0.00        5.92730256E-01
+        53        0.00        6.12501351E-01
+        54        0.00        6.49539542E-01
+        55        0.00        6.60021144E-01
+        56        0.00        6.65146040E-01
+        57        0.00        6.85701697E-01
+        58        0.00        7.22382305E-01
+        59        0.00        7.71040620E-01
+        60        0.00        7.84612467E-01
+        61        0.00        8.12916380E-01
+        62        0.00        8.28999350E-01
+        63        0.00        8.56122689E-01
+        64        0.00        8.63132213E-01
+        65        0.00        8.92594354E-01
+        66        0.00        9.18982331E-01
+        67        0.00        9.36265841E-01
+        68        0.00        9.64630170E-01
+        69        0.00        9.84424034E-01
+        70        0.00        1.00257080E+00
+        71        0.00        1.01478351E+00
+        72        0.00        1.02112544E+00
+        73        0.00        1.07747278E+00
+        74        0.00        1.10952291E+00
+        75        0.00        1.13078760E+00
+        76        0.00        1.14850500E+00
+        77        0.00        1.17150860E+00
+        78        0.00        1.19278603E+00
+        79        0.00        1.20080322E+00
+        80        0.00        1.23127324E+00
+        81        0.00        1.27260219E+00
+        82        0.00        1.28206613E+00
+        83        0.00        1.33878645E+00
+        84        0.00        1.34440342E+00
+        85        0.00        1.37965665E+00
+        86        0.00        1.45433069E+00
+        87        0.00        1.48318572E+00
+        88        0.00        1.52698587E+00
+        89        0.00        1.56549248E+00
+        90        0.00        1.58434520E+00
+        91        0.00        1.64016670E+00
+        92        0.00        1.66500275E+00
+        93        0.00        1.69589909E+00
+        94        0.00        1.74308852E+00
+        95        0.00        1.75884977E+00
+        96        0.00        1.76872162E+00
+        97        0.00        1.80827579E+00
+        98        0.00        1.82634869E+00
+        99        0.00        1.84014406E+00
+       100        0.00        1.85597499E+00
+       101        0.00        1.87058749E+00
+       102        0.00        1.89025166E+00
+       103        0.00        1.91764253E+00
+       104        0.00        1.96322102E+00
+       105        0.00        1.98564892E+00
+       106        0.00        2.04876914E+00
+       107        0.00        2.06182921E+00
+       108        0.00        2.10145854E+00
+       109        0.00        2.15301299E+00
+       110        0.00        2.15868095E+00
+       111        0.00        2.25364793E+00
+       112        0.00        2.25618400E+00
+       113        0.00        2.34120980E+00
+       114        0.00        2.39289988E+00
+       115        0.00        2.40486778E+00
+       116        0.00        2.42930559E+00
+       117        0.00        2.50787806E+00
+       118        0.00        2.54010137E+00
+       119        0.00        2.57578974E+00
+       120        0.00        2.59634596E+00
+       121        0.00        2.61810313E+00
+       122        0.00        2.64394919E+00
+       123        0.00        2.69598832E+00
+       124        0.00        2.72321285E+00
+       125        0.00        2.75873195E+00
+       126        0.00        2.82113502E+00
+       127        0.00        2.84969614E+00
+       128        0.00        2.87638947E+00
+       129        0.00        2.92743480E+00
+       130        0.00        3.05418674E+00
+       131        0.00        3.11862692E+00
+       132        0.00        3.19456358E+00
+       133        0.00        3.40279664E+00
+       134        0.00        3.53563230E+00
+       135        0.00        3.54386232E+00
+       136        0.00        3.59400611E+00
+       137        0.00        3.74396997E+00
+ 
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 12 ms.
+
+ Integral file          = ./cytosine.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      0        Max. records in file   =  58141
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.780D+06 #integrals = 3.804D+07 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+ [prof] Fock CS CAM exch took 8559 ms.
+
+ Grid_pts file          = ./cytosine.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     49        Max. recs in file   =    307846
+
+ [prof] Fock CS dft xc took 964 ms.
+ [prof] Fock CS d2z took 2 ms.
+ [prof] Fock CS total build took 9539 ms.
+<rt_tddft>:      0.00000        ### Propagation started ###
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 10 ms.
+ [prof] Fock CS CAM exch took 239 ms.
+ [prof] Fock CS dft xc took 789 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1041 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 10 ms.
+ [prof] Fock CS CAM exch took 243 ms.
+ [prof] Fock CS dft xc took 794 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1049 ms.
+ [prof] Fields and excitation potential took 3 ms.
+<rt_tddft>:      0.00000        ### Checks passed ###
+ [prof] Checks took 1059 ms.
+<rt_tddft>:      0.00000        ### No applied E-field ###
+<rt_tddft>:      0.00000   3.607823845298E+002     # Enuc
+<rt_tddft>:      0.00000  -1.250676383883E+003     # Ecore
+<rt_tddft>:      0.00000   5.482348928748E+002     # Ecoul
+<rt_tddft>:      0.00000  -5.305533470061E+001     # Exc(1)
+<rt_tddft>:      0.00000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.00000  -3.947144411790E+002     # Etot
+<rt_tddft>:      0.00000  -6.821210263297E-013     # Eadded
+<rt_tddft>:      0.00000   2.256531280011E+000  -7.747015149381E-001   1.145942924279E+000     # Dipole moment [system]
+ [prof] Properties took 2 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 10 ms.
+ [prof] Fock CS CAM exch took 445 ms.
+ [prof] Fock CS dft xc took 760 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1218 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 11 ms.
+ [prof] Fock CS CAM exch took 443 ms.
+ [prof] Fock CS dft xc took 815 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1273 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms.
+<rt_tddft>:      0.00000   1.386646353296E-011     # Magnus interpol (matrix 1 of 1)
+<rt_tddft>:      0.00000                     2     # Magnus total interpolations
+ [prof] Magnus propagation converged after 2 interpolations; took 2566 ms.
+ [prof] Complete time step took 3628 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 10 ms.
+ [prof] Fock CS CAM exch took 451 ms.
+ [prof] Fock CS dft xc took 766 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1230 ms.
+ [prof] Fields and excitation potential took 3 ms.
+<rt_tddft>:      0.20000        ### Checks passed ###
+ [prof] Checks took 1242 ms.
+<rt_tddft>:      0.20000        ### No applied E-field ###
+<rt_tddft>:      0.20000   3.607823845298E+002     # Enuc
+<rt_tddft>:      0.20000  -1.250676383879E+003     # Ecore
+<rt_tddft>:      0.20000   5.482348928699E+002     # Ecoul
+<rt_tddft>:      0.20000  -5.305533470005E+001     # Exc(1)
+<rt_tddft>:      0.20000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.20000  -3.947144411790E+002     # Etot
+<rt_tddft>:      0.20000  -5.570655048359E-012     # Eadded
+<rt_tddft>:      0.20000   2.256531279730E+000  -7.747015142868E-001   1.145942923969E+000     # Dipole moment [system]
+ [prof] Properties took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 16 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 12 ms.
+ [prof] Fock CS CAM exch took 441 ms.
+ [prof] Fock CS dft xc took 806 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1262 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 13 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 27 ms.
+ [prof] Fock CS CAM exch took 452 ms.
+ [prof] Fock CS dft xc took 811 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1293 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 15 ms.
+<rt_tddft>:      0.20000   1.887601186468E-011     # Magnus interpol (matrix 1 of 1)
+<rt_tddft>:      0.20000                     2     # Magnus total interpolations
+ [prof] Magnus propagation converged after 2 interpolations; took 2636 ms.
+ [prof] Complete time step took 3882 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 10 ms.
+ [prof] Fock CS CAM exch took 444 ms.
+ [prof] Fock CS dft xc took 783 ms.
+ [prof] Fock CS d2z took 2 ms.
+ [prof] Fock CS total build took 1241 ms.
+ [prof] Fields and excitation potential took 3 ms.
+<rt_tddft>:      0.40000        ### Checks passed ###
+ [prof] Checks took 1253 ms.
+<rt_tddft>:      0.40000        ### No applied E-field ###
+<rt_tddft>:      0.40000   3.607823845298E+002     # Enuc
+<rt_tddft>:      0.40000  -1.250676383872E+003     # Ecore
+<rt_tddft>:      0.40000   5.482348928620E+002     # Ecoul
+<rt_tddft>:      0.40000  -5.305533469906E+001     # Exc(1)
+<rt_tddft>:      0.40000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.40000  -3.947144411790E+002     # Etot
+<rt_tddft>:      0.40000  -4.433786671143E-012     # Eadded
+<rt_tddft>:      0.40000   2.256531278943E+000  -7.747015122348E-001   1.145942923024E+000     # Dipole moment [system]
+ [prof] Properties took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 16 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 21 ms.
+ [prof] Fock CS CAM exch took 487 ms.
+ [prof] Fock CS dft xc took 998 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1511 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 20 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 23 ms.
+ [prof] Fock CS CAM exch took 570 ms.
+ [prof] Fock CS dft xc took 884 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1480 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms.
+<rt_tddft>:      0.40000   2.898126183482E-012     # Magnus interpol (matrix 1 of 1)
+<rt_tddft>:      0.40000                     2     # Magnus total interpolations
+ [prof] Magnus propagation converged after 2 interpolations; took 3084 ms.
+ [prof] Complete time step took 4341 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 14 ms.
+ [prof] Fock CS CAM exch took 410 ms.
+ [prof] Fock CS dft xc took 794 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1220 ms.
+ [prof] Fields and excitation potential took 3 ms.
+<rt_tddft>:      0.60000        ### Checks passed ###
+ [prof] Checks took 1229 ms.
+<rt_tddft>:      0.60000        ### No applied E-field ###
+<rt_tddft>:      0.60000   3.607823845298E+002     # Enuc
+<rt_tddft>:      0.60000  -1.250676383867E+003     # Ecore
+<rt_tddft>:      0.60000   5.482348928562E+002     # Ecoul
+<rt_tddft>:      0.60000  -5.305533469801E+001     # Exc(1)
+<rt_tddft>:      0.60000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.60000  -3.947144411790E+002     # Etot
+<rt_tddft>:      0.60000  -6.934897101019E-012     # Eadded
+<rt_tddft>:      0.60000   2.256531277436E+000  -7.747015099085E-001   1.145942921440E+000     # Dipole moment [system]
+ [prof] Properties took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 12 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 12 ms.
+ [prof] Fock CS CAM exch took 333 ms.
+ [prof] Fock CS dft xc took 758 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1106 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 12 ms.
+ [prof] Fock CS z2d took 1 ms.
+ [prof] Fock CS core took 1 ms.
+ [prof] Fock CS CD fitting coul took 10 ms.
+ [prof] Fock CS CAM exch took 372 ms.
+ [prof] Fock CS dft xc took 753 ms.
+ [prof] Fock CS d2z took 1 ms.
+ [prof] Fock CS total build took 1137 ms.
+ [prof] Fields and excitation potential took 3 ms.
+ [prof] Power series with scaling 2^3 converged after 13 terms; took 13 ms.
+<rt_tddft>:      0.60000   2.842925894697E-011     # Magnus interpol (matrix 1 of 1)
+<rt_tddft>:      0.60000                     2     # Magnus total interpolations
+ [prof] Magnus propagation converged after 2 interpolations; took 2313 ms.
+ [prof] Complete time step took 3545 ms.
+<rt_tddft>:      0.80000        ### Propagation finished ###
+
+------------------------------------------------------------
+EAF file 0: "./cytosine.aoints.0" size=228589568 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:      436        24         0     10440     10440
+   data(b): 2.29e+08  1.26e+07  0.00e+00  5.47e+09
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used     872 records with       0 large values
+
+
+ Task  times  cpu:       26.6s     wall:       26.6s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 80, address 0x7ff056a04ea8:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x7ff056a04f00
+	index for client space:		17583194380179
+	total number of bytes:		268435552
+stack block 'at list', handle 99, address 0x7ff0792fffe8:
+	type of elements:		integer
+	number of elements:		13
+	address of client space:	0x7ff079300040
+	index for client space:		17583266860469
+	total number of bytes:		232
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 1 stack block
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         1
+	maximum number of blocks	        25	        57
+	current total bytes		 268435552	       232
+	maximum total bytes		 637128648	  35469416
+	maximum total K-bytes		    637129	     35470
+	maximum total M-bytes		       638	        36
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       55.0s     wall:       55.0s
diff --git a/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
new file mode 100644
index 0000000000..4f654d51c5
--- /dev/null
+++ b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
@@ -0,0 +1,115 @@
+##
+## Real-time TDDFT QA
+## rt_tddft_tcne_spinkick
+## 
+## This tests open shell propagation and spin-dependent excitation
+## rules.  Here we excite the alpha spin with a positive kick, and the
+## beta spin with a negative kick.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out
+## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out
+## nw_rtparse -xenergy -c myrun.out tcne.out
+## nw_rtparse -xS2 -c myrun.out tcne.out
+##
+
+title "Tetracyanoethylene anion"
+
+echo
+
+start tcne
+echo
+
+
+##
+## optimized with cc-pvdz/B3LYP
+##
+geometry "system" units angstroms noautosym nocenter noautoz
+ C    -1.77576486     0.66496556     0.00004199
+ N    -2.94676621     0.71379797     0.00004388
+ C    -0.36046718     0.62491168     0.00003506
+ C     0.36049301    -0.62492429    -0.00004895
+ C     1.77579907    -0.66504145    -0.00006082
+ N     2.94680364    -0.71382258    -0.00006592
+ C    -0.31262746    -1.87038951    -0.00011201
+ N    -0.85519492    -2.90926164    -0.00016331
+ C     0.31276207     1.87031662     0.00010870
+ N     0.85498782     2.90938919     0.00016857
+end
+
+set geometry "system"
+
+
+##
+## C, N: 6-31G
+##
+basis
+C    S
+   3047.5249000              0.0018347        
+    457.3695100              0.0140373        
+    103.9486900              0.0688426        
+     29.2101550              0.2321844        
+      9.2866630              0.4679413        
+      3.1639270              0.3623120        
+C    SP
+      7.8682724             -0.1193324              0.0689991        
+      1.8812885             -0.1608542              0.3164240        
+      0.5442493              1.1434564              0.7443083        
+C    SP
+      0.1687144              1.0000000              1.0000000        
+N    S
+   4173.5110000              0.0018348        
+    627.4579000              0.0139950        
+    142.9021000              0.0685870        
+     40.2343300              0.2322410        
+     12.8202100              0.4690700        
+      4.3904370              0.3604550        
+N    SP
+     11.6263580             -0.1149610              0.0675800        
+      2.7162800             -0.1691180              0.3239070        
+      0.7722180              1.1458520              0.7408950        
+N    SP
+      0.2120313              1.0000000              1.0000000        
+end
+
+charge -1
+
+dft
+  mult 2
+  odft
+  xc b3lyp
+end
+task dft energy
+
+
+##
+## Excite alpha and beta spins with different kick excitations.  Also
+## do full checking.
+##
+rt_tddft
+  tmax 5.0
+  dt 0.2
+
+  nrestarts 0
+  nchecks *
+  checklvl 3
+
+  field "ka"
+    type delta
+    polarization z
+    max 0.001
+    spin alpha
+  end
+
+  field "kb"
+    type delta
+    polarization z
+    max -0.001
+    spin beta
+  end
+
+  excite "system" with "ka"
+  excite "system" with "kb"
+end
+task dft rt_tddft
+
diff --git a/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out
new file mode 100644
index 0000000000..b5a0d83a74
--- /dev/null
+++ b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out
@@ -0,0 +1,3321 @@
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+##
+## Real-time TDDFT QA
+## rt_tddft_tcne_spinkick
+##
+## This tests open shell propagation and spin-dependent excitation
+## rules.  Here we excite the alpha spin with a positive kick, and the
+## beta spin with a negative kick.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out
+## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out
+## nw_rtparse -xenergy -c myrun.out tcne.out
+## nw_rtparse -xS2 -c myrun.out tcne.out
+##
+
+title "Tetracyanoethylene anion"
+
+echo
+
+start tcne
+echo
+
+
+##
+## optimized with cc-pvdz/B3LYP
+##
+geometry "system" units angstroms noautosym nocenter noautoz
+ C    -1.77576486     0.66496556     0.00004199
+ N    -2.94676621     0.71379797     0.00004388
+ C    -0.36046718     0.62491168     0.00003506
+ C     0.36049301    -0.62492429    -0.00004895
+ C     1.77579907    -0.66504145    -0.00006082
+ N     2.94680364    -0.71382258    -0.00006592
+ C    -0.31262746    -1.87038951    -0.00011201
+ N    -0.85519492    -2.90926164    -0.00016331
+ C     0.31276207     1.87031662     0.00010870
+ N     0.85498782     2.90938919     0.00016857
+end
+
+set geometry "system"
+
+
+##
+## C, N: 6-31G
+##
+basis
+C    S
+   3047.5249000              0.0018347
+    457.3695100              0.0140373
+    103.9486900              0.0688426
+     29.2101550              0.2321844
+      9.2866630              0.4679413
+      3.1639270              0.3623120
+C    SP
+      7.8682724             -0.1193324              0.0689991
+      1.8812885             -0.1608542              0.3164240
+      0.5442493              1.1434564              0.7443083
+C    SP
+      0.1687144              1.0000000              1.0000000
+N    S
+   4173.5110000              0.0018348
+    627.4579000              0.0139950
+    142.9021000              0.0685870
+     40.2343300              0.2322410
+     12.8202100              0.4690700
+      4.3904370              0.3604550
+N    SP
+     11.6263580             -0.1149610              0.0675800
+      2.7162800             -0.1691180              0.3239070
+      0.7722180              1.1458520              0.7408950
+N    SP
+      0.2120313              1.0000000              1.0000000
+end
+
+charge -1
+
+dft
+  mult 2
+  odft
+  xc b3lyp
+end
+task dft energy
+
+
+##
+## Excite alpha and beta spins with different kick excitations.  Also
+## do full checking.
+##
+rt_tddft
+  tmax 5.0
+  dt 0.2
+
+  nrestarts 0
+  nchecks *
+  checklvl 3
+
+  field "ka"
+    type delta
+    polarization z
+    max 0.001
+    spin alpha
+  end
+
+  field "kb"
+    type delta
+    polarization z
+    max -0.001
+    spin beta
+  end
+
+  excite "system" with "ka"
+  excite "system" with "kb"
+end
+task dft rt_tddft
+
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Thu Dec 15 12:29:04 2022
+
+    compiled        = Thu_Dec_15_11:12:09_2022
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4232-g9621f8a386
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw
+    prefix          = tcne.
+    data base       = ./tcne.db
+    status          = startup
+    nproc           =        2
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                             Tetracyanoethylene anion
+                             ------------------------
+
+ Scaling coordinates for geometry "system" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ 
+ 
+                              Geometry "system" -> ""
+                              -----------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000    -1.77576486     0.66496556     0.00004199
+    2 N                    7.0000    -2.94676621     0.71379797     0.00004388
+    3 C                    6.0000    -0.36046718     0.62491168     0.00003506
+    4 C                    6.0000     0.36049301    -0.62492429    -0.00004895
+    5 C                    6.0000     1.77579907    -0.66504145    -0.00006082
+    6 N                    7.0000     2.94680364    -0.71382258    -0.00006592
+    7 C                    6.0000    -0.31262746    -1.87038951    -0.00011201
+    8 N                    7.0000    -0.85519492    -2.90926164    -0.00016331
+    9 C                    6.0000     0.31276207     1.87031662     0.00010870
+   10 N                    7.0000     0.85498782     2.90938919     0.00016857
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      N                 14.003070
+ 
+
+ Effective nuclear repulsion energy (a.u.)     372.1695025761
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000373977    -0.0004681985    -0.0006304882
+ 
+ 
+            XYZ format geometry
+            -------------------
+    10
+ system
+ C                    -1.77576486     0.66496556     0.00004199
+ N                    -2.94676621     0.71379797     0.00004388
+ C                    -0.36046718     0.62491168     0.00003506
+ C                     0.36049301    -0.62492429    -0.00004895
+ C                     1.77579907    -0.66504145    -0.00006082
+ N                     2.94680364    -0.71382258    -0.00006592
+ C                    -0.31262746    -1.87038951    -0.00011201
+ N                    -0.85519492    -2.90926164    -0.00016331
+ C                     0.31276207     1.87031662     0.00010870
+ N                     0.85498782     2.90938919     0.00016857
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 N                |   1 C                |     2.21479  |     1.17202
+    3 C                |   1 C                |     2.67560  |     1.41586
+    4 C                |   3 C                |     2.72663  |     1.44287
+    5 C                |   4 C                |     2.67561  |     1.41587
+    6 N                |   5 C                |     2.21480  |     1.17202
+    7 C                |   4 C                |     2.67533  |     1.41572
+    8 N                |   7 C                |     2.21480  |     1.17202
+    9 C                |   3 C                |     2.67533  |     1.41572
+   10 N                |   9 C                |     2.21484  |     1.17204
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          9
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 N                |   1 C                |   3 C                |   179.23
+    1 C                |   3 C                |   4 C                |   121.60
+    1 C                |   3 C                |   9 C                |   116.77
+    4 C                |   3 C                |   9 C                |   121.63
+    3 C                |   4 C                |   5 C                |   121.60
+    3 C                |   4 C                |   7 C                |   121.63
+    5 C                |   4 C                |   7 C                |   116.77
+    4 C                |   5 C                |   6 N                |   179.24
+    4 C                |   7 C                |   8 N                |   179.19
+    3 C                |   9 C                |  10 N                |   179.16
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:         10
+ ==============================================================================
+
+
+
+                      Basis "ao basis" -> "" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.04752490E+03  0.001835
+  1 S  4.57369510E+02  0.014037
+  1 S  1.03948690E+02  0.068843
+  1 S  2.92101550E+01  0.232184
+  1 S  9.28666300E+00  0.467941
+  1 S  3.16392700E+00  0.362312
+ 
+  2 S  7.86827240E+00 -0.119332
+  2 S  1.88128850E+00 -0.160854
+  2 S  5.44249300E-01  1.143456
+ 
+  3 P  7.86827240E+00  0.068999
+  3 P  1.88128850E+00  0.316424
+  3 P  5.44249300E-01  0.744308
+ 
+  4 S  1.68714400E-01  1.000000
+ 
+  5 P  1.68714400E-01  1.000000
+ 
+  N (Nitrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  4.17351100E+03  0.001835
+  1 S  6.27457900E+02  0.013995
+  1 S  1.42902100E+02  0.068587
+  1 S  4.02343300E+01  0.232241
+  1 S  1.28202100E+01  0.469070
+  1 S  4.39043700E+00  0.360455
+ 
+  2 S  1.16263580E+01 -0.114961
+  2 S  2.71628000E+00 -0.169118
+  2 S  7.72218000E-01  1.145852
+ 
+  3 P  1.16263580E+01  0.067580
+  3 P  2.71628000E+00  0.323907
+  3 P  7.72218000E-01  0.740895
+ 
+  4 S  2.12031300E-01  1.000000
+ 
+  5 P  2.12031300E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                       user specified              5        9   3s2p
+ N                       user specified              5        9   3s2p
+
+
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                             Tetracyanoethylene anion
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                       user specified              5        9   3s2p
+ N                       user specified              5        9   3s2p
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :    10
+          No. of electrons :    65
+           Alpha electrons :    33
+            Beta electrons :    32
+          Charge           :    -1
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    90
+                     number of shells:    50
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49          11.0       434
+          N                   0.65       49          13.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   490
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -443.13647787
+
+ Renormalizing density from      64.00 to     65
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -452.235668
+ 1-e energy   =   -1358.711267
+ 2-e energy   =     534.306096
+ HOMO         =       0.112393
+ LUMO         =       0.246090
+ 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./tcne.movecs
+   Time after variat. SCF:      0.5
+   Time prior to 1st pass:      0.5
+
+ Integral file          = ./tcne.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =    133        Max. records in file   =  58793
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 5.333D+05 #integrals = 3.737D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
+ Grid_pts file          = ./tcne.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     40        Max. recs in file   =    313540
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                 218
+          Stack Space remaining (MW):       26.21            26213292
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -446.8562481235 -8.19D+02  4.11D-02  1.10D+00     1.4
+                                                     3.92D-02  1.10D+00
+ d= 0,ls=0.0,diis     2   -443.0832972596  3.77D+00  3.41D-02  9.12D+00     1.9
+                                                     3.27D-02  8.55D+00
+ d= 0,ls=0.0,diis     3   -447.4712927300 -4.39D+00  2.85D-03  3.00D-02     2.4
+                                                     2.94D-03  3.23D-02
+ d= 0,ls=0.0,diis     4   -447.4848441166 -1.36D-02  8.88D-04  6.19D-03     2.9
+                                                     7.63D-04  4.77D-03
+ d= 0,ls=0.0,diis     5   -447.4872892694 -2.45D-03  1.54D-04  2.10D-04     3.5
+                                                     1.58D-04  2.22D-04
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -447.4874142254 -1.25D-04  1.19D-04  6.30D-05     4.0
+                                                     7.85D-05  6.69D-06
+ d= 0,ls=0.0,diis     7   -447.4874628160 -4.86D-05  2.80D-05  1.33D-06     4.5
+                                                     3.54D-05  2.91D-06
+ d= 0,ls=0.0,diis     8   -447.4874684459 -5.63D-06  2.67D-05  2.78D-06     5.0
+                                                     9.71D-06  2.44D-07
+ d= 0,ls=0.0,diis     9   -447.4874694164 -9.70D-07  2.04D-05  9.74D-07     5.7
+                                                     3.71D-05  3.87D-06
+ d= 0,ls=0.0,diis    10   -447.4874719003 -2.48D-06  1.01D-05  4.11D-07     6.2
+                                                     6.55D-06  2.87D-07
+ d= 0,ls=0.0,diis    11   -447.4874721256 -2.25D-07  2.28D-06  4.23D-08     6.8
+                                                     2.64D-06  4.80D-08
+
+
+         Total DFT energy =     -447.487472125552
+      One electron energy =    -1351.704249482510
+           Coulomb energy =      592.206146435694
+    Exchange-Corr. energy =      -60.158871654874
+ Nuclear repulsion energy =      372.169502576138
+
+ Numeric. integr. density =       64.999999675724
+
+     Total iterative time =      6.3s
+
+
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.421760D+01
+              MO Center=  1.8D+00,  1.2D+00,  5.6D-05, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82     -0.714969  10 N  s                46      0.679351   6 N  s         
+    10      0.123830   2 N  s                64     -0.055321   8 N  s         
+    87      0.039779  10 N  s                51     -0.038010   6 N  s         
+    43      0.030968   5 C  px               80     -0.028497   9 C  py        
+    83     -0.025008  10 N  s         
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.421759D+01
+              MO Center= -2.5D+00,  3.6D-01,  2.2D-05, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.926934   2 N  s                64     -0.275624   8 N  s         
+    46     -0.233054   6 N  s                15     -0.048731   2 N  s         
+    82     -0.039578  10 N  s                 7     -0.037649   1 C  px        
+    11      0.032144   2 N  s         
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.421758D+01
+              MO Center=  1.7D+00,  9.7D-01,  4.5D-05, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82      0.687144  10 N  s                46      0.681682   6 N  s         
+    64     -0.180022   8 N  s                10      0.147222   2 N  s         
+    51     -0.031602   6 N  s                87     -0.031713  10 N  s         
+ 
+ Vector    4  Occ=1.000000D+00  E=-1.421755D+01
+              MO Center= -1.0D+00, -2.5D+00, -1.4D-04, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.937856   8 N  s                10      0.307891   2 N  s         
+    46      0.102411   6 N  s                82      0.078080  10 N  s         
+    69     -0.046165   8 N  s                65      0.032216   8 N  s         
+    62     -0.029927   7 C  py        
+ 
+ Vector    5  Occ=1.000000D+00  E=-1.012490D+01
+              MO Center=  6.3D-03, -1.1D-02, -7.7D-06, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.709667   4 C  s                19      0.697466   3 C  s         
+ 
+ Vector    6  Occ=1.000000D+00  E=-1.012463D+01
+              MO Center= -6.2D-03,  1.1D-02, -6.2D-06, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.709774   3 C  s                28     -0.697575   4 C  s         
+    24     -0.034027   3 C  s                33      0.033696   4 C  s         
+    20      0.027489   3 C  s                29     -0.027064   4 C  s         
+ 
+ Vector    7  Occ=1.000000D+00  E=-1.010833D+01
+              MO Center= -4.3D-02, -2.7D-01, -2.1D-05, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      0.558645   7 C  s                 1     -0.503577   1 C  s         
+    37     -0.504241   5 C  s                73      0.413493   9 C  s         
+    34     -0.035303   4 C  px               25      0.034251   3 C  px        
+     7      0.028269   1 C  px               62     -0.028360   7 C  py        
+    43     -0.028173   5 C  px               60     -0.027615   7 C  s         
+ 
+ Vector    8  Occ=1.000000D+00  E=-1.010830D+01
+              MO Center= -1.5D-01,  9.0D-02, -1.4D-06, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.657114   1 C  s                37     -0.588231   5 C  s         
+    73     -0.339351   9 C  s                55      0.312578   7 C  s         
+     7     -0.026691   1 C  px                2      0.025192   1 C  s         
+ 
+ Vector    9  Occ=1.000000D+00  E=-1.010829D+01
+              MO Center=  1.7D-01,  7.4D-02, -5.3D-08, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73     -0.646398   9 C  s                55      0.591284   7 C  s         
+    37      0.390265   5 C  s                 1     -0.265495   1 C  s         
+    33      0.034136   4 C  s                24     -0.033065   3 C  s         
+ 
+ Vector   10  Occ=1.000000D+00  E=-1.010821D+01
+              MO Center=  2.3D-02,  1.0D-01,  6.5D-07, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.535133   9 C  s                37      0.487597   5 C  s         
+     1      0.484206   1 C  s                55      0.480548   7 C  s         
+ 
+ Vector   11  Occ=1.000000D+00  E=-8.107453D-01
+              MO Center=  1.2D-04, -9.1D-05, -5.0D-06, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.167228   2 N  s                47      0.167250   6 N  s         
+    65      0.167112   8 N  s                83      0.167107  10 N  s         
+    15      0.163005   2 N  s                51      0.163025   6 N  s         
+    69      0.162878   8 N  s                87      0.162890  10 N  s         
+     2      0.157286   1 C  s                38      0.157306   5 C  s         
+ 
+ Vector   12  Occ=1.000000D+00  E=-8.022360D-01
+              MO Center=  2.4D-04,  3.2D-04, -4.8D-06, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.182825   2 N  s                47     -0.182850   6 N  s         
+    65     -0.182399   8 N  s                83      0.182459  10 N  s         
+    15      0.177566   2 N  s                51     -0.177588   6 N  s         
+    69     -0.177174   8 N  s                87      0.177227  10 N  s         
+     2      0.151492   1 C  s                38     -0.151508   5 C  s         
+ 
+ Vector   13  Occ=1.000000D+00  E=-7.980624D-01
+              MO Center=  2.0D-04, -4.7D-04, -4.8D-06, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.187907   2 N  s                47     -0.187956   6 N  s         
+    65      0.188343   8 N  s                83     -0.188288  10 N  s         
+    15      0.183821   2 N  s                51     -0.183867   6 N  s         
+    69      0.184268   8 N  s                87     -0.184217  10 N  s         
+     2      0.140645   1 C  s                38     -0.140677   5 C  s         
+ 
+ Vector   14  Occ=1.000000D+00  E=-7.959810D-01
+              MO Center= -5.9D-04,  2.7D-04, -4.7D-06, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.190444   2 N  s                47      0.190352   6 N  s         
+    65     -0.190498   8 N  s                83     -0.190518  10 N  s         
+    15      0.170224   2 N  s                51      0.170141   6 N  s         
+    69     -0.170209   8 N  s                87     -0.170216  10 N  s         
+     2      0.142437   1 C  s                38      0.142363   5 C  s         
+ 
+ Vector   15  Occ=1.000000D+00  E=-7.144729D-01
+              MO Center=  3.7D-05, -6.2D-05, -6.1D-06, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.273786   3 C  s                29      0.273795   4 C  s         
+    24      0.153056   3 C  s                33      0.153060   4 C  s         
+     3      0.152287   1 C  px               39     -0.152293   5 C  px        
+    58      0.136616   7 C  py               76     -0.136613   9 C  py        
+    19     -0.135632   3 C  s                28     -0.135636   4 C  s         
+ 
+ Vector   16  Occ=1.000000D+00  E=-6.177535D-01
+              MO Center=  2.7D-05, -4.6D-05, -6.1D-06, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.233317   3 C  s                29     -0.233298   4 C  s         
+     3      0.172899   1 C  px               24      0.172492   3 C  s         
+    33     -0.172468   4 C  s                39      0.172897   5 C  px        
+    58     -0.142788   7 C  py               76     -0.142786   9 C  py        
+    22      0.126488   3 C  py               31      0.126520   4 C  py        
+ 
+ Vector   17  Occ=1.000000D+00  E=-4.893359D-01
+              MO Center= -6.0D-05,  1.2D-04, -6.3D-06, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.253540   3 C  px               30      0.253490   4 C  px        
+     3     -0.167003   1 C  px               39     -0.166966   5 C  px        
+    58     -0.167131   7 C  py               76     -0.167151   9 C  py        
+    22      0.146255   3 C  py               31      0.146252   4 C  py        
+     2     -0.127263   1 C  s                38      0.127236   5 C  s         
+ 
+ Vector   18  Occ=1.000000D+00  E=-4.119654D-01
+              MO Center= -2.4D-06,  4.7D-05, -6.5D-06, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.332073   3 C  py               31     -0.332054   4 C  py        
+    21     -0.178995   3 C  px               30      0.179005   4 C  px        
+    57      0.130662   7 C  px               75     -0.130667   9 C  px        
+    60      0.100376   7 C  s                78      0.100390   9 C  s         
+     3      0.092373   1 C  px               39     -0.092368   5 C  px        
+ 
+ Vector   19  Occ=1.000000D+00  E=-4.110288D-01
+              MO Center=  1.3D-04, -1.6D-04, -6.3D-06, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21     -0.254625   3 C  px               30      0.254662   4 C  px        
+     6      0.236688   1 C  s                42      0.236706   5 C  s         
+    60     -0.229757   7 C  s                78     -0.229737   9 C  s         
+     3      0.188893   1 C  px               39     -0.188920   5 C  px        
+    58     -0.175428   7 C  py               76      0.175393   9 C  py        
+ 
+ Vector   20  Occ=1.000000D+00  E=-3.038171D-01
+              MO Center=  4.0D-05, -5.7D-05, -5.8D-06, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.272789   3 C  pz               32      0.272798   4 C  pz        
+     5      0.180293   1 C  pz               41      0.180299   5 C  pz        
+    59      0.180327   7 C  pz               77      0.180315   9 C  pz        
+    27      0.131931   3 C  pz               36      0.131938   4 C  pz        
+    14      0.123812   2 N  pz               50      0.123818   6 N  pz        
+ 
+ Vector   21  Occ=1.000000D+00  E=-2.568349D-01
+              MO Center=  1.8D-05,  6.1D-05, -5.3D-06, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.213452   1 C  pz               41     -0.213449   5 C  pz        
+    59     -0.213497   7 C  pz               77      0.213501   9 C  pz        
+    14      0.191729   2 N  pz               50     -0.191731   6 N  pz        
+    68     -0.191762   8 N  pz               86      0.191780  10 N  pz        
+    23      0.155466   3 C  pz               32     -0.155455   4 C  pz        
+ 
+ Vector   22  Occ=1.000000D+00  E=-2.434323D-01
+              MO Center=  3.2D-04,  6.3D-03, -3.7D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    67      0.227874   8 N  py               85     -0.228783  10 N  py        
+    12      0.205597   2 N  px               15     -0.204441   2 N  s         
+    48     -0.205461   6 N  px               51     -0.204276   6 N  s         
+    69     -0.203929   8 N  s                87     -0.204726  10 N  s         
+    24     -0.153428   3 C  s                33     -0.152939   4 C  s         
+ 
+ Vector   23  Occ=1.000000D+00  E=-2.396074D-01
+              MO Center=  5.0D-03, -3.1D-03, -4.3D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.234513   2 N  px               48      0.235336   6 N  px        
+    67     -0.226819   8 N  py               85     -0.226550  10 N  py        
+    24     -0.221033   3 C  s                33      0.221480   4 C  s         
+    15     -0.187068   2 N  s                51      0.187763   6 N  s         
+    69      0.186396   8 N  s                87     -0.186111  10 N  s         
+ 
+ Vector   24  Occ=1.000000D+00  E=-2.382266D-01
+              MO Center= -3.6D-03, -7.3D-05, -3.9D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232418   2 N  px               48      0.231850   6 N  px        
+    67      0.176278   8 N  py               85      0.176119  10 N  py        
+    69     -0.164558   8 N  s                15     -0.163482   2 N  s         
+    87      0.164285  10 N  s                51      0.163033   6 N  s         
+    66      0.162433   8 N  px               84      0.162451  10 N  px        
+ 
+ Vector   25  Occ=1.000000D+00  E=-2.318114D-01
+              MO Center= -1.9D-03, -2.7D-03, -3.8D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.243683   2 N  px               48     -0.243539   6 N  px        
+    67     -0.200134   8 N  py               85      0.199853  10 N  py        
+    15     -0.169900   2 N  s                51     -0.169771   6 N  s         
+    69      0.170039   8 N  s                87      0.169663  10 N  s         
+    25      0.164803   3 C  px               34     -0.164747   4 C  px        
+ 
+ Vector   26  Occ=1.000000D+00  E=-2.271835D-01
+              MO Center=  5.4D-04, -4.6D-04, -4.9D-06, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.215803   1 C  py               13      0.216468   2 N  py        
+    40      0.215894   5 C  py               49      0.216566   6 N  py        
+    66     -0.213723   8 N  px               84     -0.213710  10 N  px        
+    57     -0.170029   7 C  px               75     -0.169982   9 C  px        
+     8      0.136856   1 C  py               44      0.136893   5 C  py        
+ 
+ Vector   27  Occ=1.000000D+00  E=-2.258882D-01
+              MO Center= -1.6D-04,  3.9D-04, -4.8D-06, r^2= 7.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.235842   2 N  pz               50     -0.235798   6 N  pz        
+    68      0.235722   8 N  pz               86     -0.235793  10 N  pz        
+     5      0.206131   1 C  pz               41     -0.206085   5 C  pz        
+    59      0.206039   7 C  pz               77     -0.206083   9 C  pz        
+    18      0.133000   2 N  pz               54     -0.132976   6 N  pz        
+ 
+ Vector   28  Occ=1.000000D+00  E=-2.212945D-01
+              MO Center=  1.9D-04, -3.7D-04, -5.5D-06, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.240639   2 N  pz               50      0.240694   6 N  pz        
+    68     -0.240653   8 N  pz               86     -0.240604  10 N  pz        
+     5      0.206783   1 C  pz               41      0.206823   5 C  pz        
+    59     -0.206804   7 C  pz               77     -0.206743   9 C  pz        
+    18      0.139539   2 N  pz               54      0.139571   6 N  pz        
+ 
+ Vector   29  Occ=1.000000D+00  E=-2.147208D-01
+              MO Center= -8.4D-05,  8.4D-04, -4.9D-06, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.225889   2 N  py               49      0.225830   6 N  py        
+    57      0.208564   7 C  px               75      0.208680   9 C  px        
+     4      0.190247   1 C  py               40      0.190184   5 C  py        
+    67     -0.170222   8 N  py               85     -0.170077  10 N  py        
+    66      0.162545   8 N  px               84      0.162927  10 N  px        
+ 
+ Vector   30  Occ=1.000000D+00  E=-2.135460D-01
+              MO Center= -9.1D-04,  2.5D-04, -4.9D-06, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.228148   8 N  px               84     -0.228149  10 N  px        
+    13      0.191211   2 N  py               49     -0.191006   6 N  py        
+     4      0.166647   1 C  py               40     -0.166456   5 C  py        
+    58     -0.166939   7 C  py               76      0.166975   9 C  py        
+    22     -0.145040   3 C  py               31      0.145032   4 C  py        
+ 
+ Vector   31  Occ=1.000000D+00  E=-2.030036D-01
+              MO Center=  4.2D-04, -9.4D-04, -4.8D-06, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25     -0.260341   3 C  px               34      0.260328   4 C  px        
+    13      0.245219   2 N  py               49     -0.245327   6 N  py        
+     4      0.204348   1 C  py               40     -0.204426   5 C  py        
+    57     -0.203526   7 C  px               75      0.203396   9 C  px        
+    62      0.200933   7 C  py               80     -0.200777   9 C  py        
+ 
+ Vector   32  Occ=1.000000D+00  E=-1.441318D-01
+              MO Center= -6.0D-05,  1.1D-05, -5.7D-06, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.288642   3 C  pz               32      0.288639   4 C  pz        
+    14     -0.237232   2 N  pz               50     -0.237221   6 N  pz        
+    68     -0.237276   8 N  pz               86     -0.237279  10 N  pz        
+    27      0.216953   3 C  pz               36      0.216953   4 C  pz        
+    18     -0.162767   2 N  pz               54     -0.162762   6 N  pz        
+ 
+ Vector   33  Occ=1.000000D+00  E=-4.134454D-02
+              MO Center= -1.5D-06, -1.8D-05, -5.7D-06, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.355293   3 C  pz               36     -0.355292   4 C  pz        
+    23      0.338386   3 C  pz               32     -0.338392   4 C  pz        
+    14     -0.224111   2 N  pz               50      0.224114   6 N  pz        
+    68      0.224212   8 N  pz               86     -0.224208  10 N  pz        
+    18     -0.189102   2 N  pz               54      0.189108   6 N  pz        
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.256628D-01
+              MO Center= -6.5D-03,  1.1D-02, -4.6D-06, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.629241   3 C  py               35      0.627807   4 C  py        
+    33      0.428672   4 C  s                24     -0.424046   3 C  s         
+    25     -0.362484   3 C  px               34     -0.361833   4 C  px        
+    80      0.274094   9 C  py               62      0.272443   7 C  py        
+    17     -0.244998   2 N  py               53     -0.242755   6 N  py        
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.275077D-01
+              MO Center=  7.1D-03, -1.1D-02, -6.0D-06, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.514635   3 C  s                33      0.510548   4 C  s         
+     6     -0.381298   1 C  s                42     -0.381775   5 C  s         
+    60     -0.381763   7 C  s                78     -0.381365   9 C  s         
+    53      0.260555   6 N  py               17     -0.258302   2 N  py        
+    49      0.241394   6 N  py               13     -0.239210   2 N  py        
+ 
+ Vector   36  Occ=0.000000D+00  E= 1.557115D-01
+              MO Center= -3.5D-04,  8.9D-04, -6.2D-06, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.332775   1 C  pz               45     -0.332642   5 C  pz        
+    63      0.332473   7 C  pz               81     -0.332689   9 C  pz        
+    18     -0.299059   2 N  pz               54      0.298923   6 N  pz        
+    72     -0.298789   8 N  pz               90      0.298969  10 N  pz        
+     5      0.247514   1 C  pz               41     -0.247388   5 C  pz        
+ 
+ Vector   37  Occ=0.000000D+00  E= 1.638685D-01
+              MO Center= -4.7D-04, -4.5D-04, -3.8D-06, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      0.372508   7 C  px               79      0.372441   9 C  px        
+    25      0.351695   3 C  px               34      0.351740   4 C  px        
+     7      0.349324   1 C  px               43      0.349424   5 C  px        
+     6      0.319567   1 C  s                42     -0.319592   5 C  s         
+    60      0.317986   7 C  s                78     -0.317709   9 C  s         
+ 
+ Vector   38  Occ=0.000000D+00  E= 1.737192D-01
+              MO Center=  5.1D-04, -8.3D-04, -5.7D-06, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.317606   1 C  pz               45      0.317806   5 C  pz        
+    63     -0.317754   7 C  pz               81     -0.317578   9 C  pz        
+    18     -0.292014   2 N  pz               54     -0.292186   6 N  pz        
+    72      0.292144   8 N  pz               90      0.291970  10 N  pz        
+     5      0.281652   1 C  pz               41      0.281810   5 C  pz        
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.149534D-01
+              MO Center=  8.9D-05,  8.5D-05, -4.7D-06, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.318511   1 C  py               40     -0.318552   5 C  py        
+    61     -0.312712   7 C  px               79      0.313124   9 C  px        
+     8      0.302657   1 C  py               44     -0.302547   5 C  py        
+    57     -0.301677   7 C  px               75      0.301722   9 C  px        
+    17     -0.287106   2 N  py               53      0.287058   6 N  py        
+ 
+ Vector   40  Occ=0.000000D+00  E= 2.270215D-01
+              MO Center= -8.5D-05, -1.7D-04, -6.5D-06, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.393913   1 C  pz               45      0.393903   5 C  pz        
+    63      0.393999   7 C  pz               81      0.393935   9 C  pz        
+    18     -0.282952   2 N  pz               54     -0.282934   6 N  pz        
+    72     -0.283004   8 N  pz               90     -0.282942  10 N  pz        
+    27     -0.279850   3 C  pz               36     -0.279885   4 C  pz        
+ 
+ Vector   41  Occ=0.000000D+00  E= 2.916516D-01
+              MO Center=  6.8D-04, -1.1D-03, -4.8D-06, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.463657   1 C  s                42      1.465140   5 C  s         
+    60      1.464397   7 C  s                78      1.463124   9 C  s         
+    15     -1.214403   2 N  s                51     -1.215273   6 N  s         
+    69     -1.216470   8 N  s                87     -1.215300  10 N  s         
+     7     -0.786450   1 C  px               43      0.786838   5 C  px        
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.040320D-01
+              MO Center= -5.7D-04,  1.3D-03, -3.3D-05, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     -1.324720   7 C  s                78      1.326204   9 C  s         
+     6      1.308791   1 C  s                42     -1.307470   5 C  s         
+    69      1.203182   8 N  s                87     -1.204808  10 N  s         
+    15     -1.188112   2 N  s                51      1.187199   6 N  s         
+     7     -0.845358   1 C  px               43     -0.844875   5 C  px        
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.091145D-01
+              MO Center= -2.5D-04,  2.1D-04, -5.9D-06, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15     -1.295916   2 N  s                51      1.295488   6 N  s         
+     6      1.288519   1 C  s                42     -1.288267   5 C  s         
+    69     -1.279630   8 N  s                87      1.279953  10 N  s         
+    60      1.270901   7 C  s                78     -1.270953   9 C  s         
+     7     -1.012912   1 C  px               43     -1.012515   5 C  px        
+ 
+ Vector   44  Occ=0.000000D+00  E= 3.162421D-01
+              MO Center= -5.8D-05,  1.9D-05,  2.2D-05, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.553326   3 C  pz               36     -0.553310   4 C  pz        
+    23      0.423221   3 C  pz               32     -0.423194   4 C  pz        
+     9     -0.415661   1 C  pz               45      0.415626   5 C  pz        
+    63      0.415809   7 C  pz               81     -0.415811   9 C  pz        
+     5     -0.262325   1 C  pz               41      0.262296   5 C  pz        
+ 
+ Vector   45  Occ=0.000000D+00  E= 4.191110D-01
+              MO Center=  1.6D-05, -3.7D-04, -3.6D-06, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.579290   1 C  px               43     -2.579484   5 C  px        
+    62     -2.330516   7 C  py               80      2.330349   9 C  py        
+    15      2.300189   2 N  s                51      2.300387   6 N  s         
+    69     -2.303777   8 N  s                87     -2.303172  10 N  s         
+    25      1.924088   3 C  px               34     -1.923765   4 C  px        
+ 
+ Vector   46  Occ=0.000000D+00  E= 4.907123D-01
+              MO Center= -7.0D-05, -7.5D-06, -6.3D-06, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.769284   1 C  px               43      2.768267   5 C  px        
+    62      2.563024   7 C  py               80      2.563705   9 C  py        
+    69      2.174604   8 N  s                87     -2.175151  10 N  s         
+    15      2.162309   2 N  s                51     -2.161690   6 N  s         
+    25      1.941544   3 C  px               34      1.940386   4 C  px        
+ 
+ Vector   47  Occ=0.000000D+00  E= 4.959077D-01
+              MO Center=  1.7D-04, -1.5D-04, -4.8D-06, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.017836   3 C  s                33     -5.019396   4 C  s         
+     7     -2.124740   1 C  px               43     -2.126025   5 C  px        
+    62      2.060029   7 C  py               80      2.060186   9 C  py        
+    15     -1.872526   2 N  s                51      1.873294   6 N  s         
+    69      1.859182   8 N  s                87     -1.859214  10 N  s         
+ 
+ Vector   48  Occ=0.000000D+00  E= 5.199373D-01
+              MO Center= -2.1D-06,  3.8D-04, -7.1D-06, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      4.853688   3 C  s                33      4.851756   4 C  s         
+     7     -2.837833   1 C  px               43      2.837612   5 C  px        
+    62     -2.291160   7 C  py               80      2.291966   9 C  py        
+    15     -2.261245   2 N  s                51     -2.260997   6 N  s         
+    69     -2.256938   8 N  s                87     -2.257316  10 N  s         
+ 
+ Vector   49  Occ=0.000000D+00  E= 6.016507D-01
+              MO Center= -5.9D-05,  1.4D-04, -3.0D-06, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      5.416602   3 C  px               34     -5.415099   4 C  px        
+     7      4.414396   1 C  px               43     -4.413264   5 C  px        
+    62     -4.170928   7 C  py               80      4.172200   9 C  py        
+    26      3.126053   3 C  py               35     -3.126054   4 C  py        
+    69     -2.552168   8 N  s                87     -2.553289  10 N  s         
+ 
+ Vector   50  Occ=0.000000D+00  E= 6.058368D-01
+              MO Center=  3.4D-05, -6.5D-05, -3.6D-06, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.423491   1 C  pz               41      0.423494   5 C  pz        
+    59      0.423479   7 C  pz               77      0.423465   9 C  pz        
+    23      0.403680   3 C  pz               32      0.403694   4 C  pz        
+     9     -0.371194   1 C  pz               45     -0.371185   5 C  pz        
+    63     -0.371225   7 C  pz               81     -0.371211   9 C  pz        
+ 
+ Vector   51  Occ=0.000000D+00  E= 6.140547D-01
+              MO Center=  7.5D-05, -3.4D-04, -2.9D-06, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      3.479336   3 C  py               35      3.480425   4 C  py        
+     7     -2.990226   1 C  px               43     -2.991113   5 C  px        
+    62      2.320247   7 C  py               80      2.318420   9 C  py        
+    15     -2.120907   2 N  s                51      2.121647   6 N  s         
+    69      2.122745   8 N  s                87     -2.120642  10 N  s         
+ 
+ Vector   52  Occ=0.000000D+00  E= 6.422923D-01
+              MO Center= -2.0D-05, -7.8D-05, -4.9D-06, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    62      0.678917   7 C  py               80     -0.678489   9 C  py        
+    24     -0.573741   3 C  s                33     -0.574084   4 C  s         
+    15      0.547528   2 N  s                51      0.547499   6 N  s         
+    69      0.548559   8 N  s                87      0.548123  10 N  s         
+     7      0.506060   1 C  px               43     -0.506041   5 C  px        
+ 
+ Vector   53  Occ=0.000000D+00  E= 6.753134D-01
+              MO Center=  1.9D-05, -3.9D-05, -7.6D-06, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.529877   1 C  pz               45     -0.529877   5 C  pz        
+    63     -0.529589   7 C  pz               81      0.529534   9 C  pz        
+     5     -0.471882   1 C  pz               41      0.471881   5 C  pz        
+    59      0.471628   7 C  pz               77     -0.471596   9 C  pz        
+    23     -0.236665   3 C  pz               32      0.236614   4 C  pz        
+ 
+ Vector   54  Occ=0.000000D+00  E= 6.831411D-01
+              MO Center=  6.3D-05, -3.3D-05, -5.5D-06, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.590792   1 C  pz               45     -0.590812   5 C  pz        
+    63      0.591020   7 C  pz               81     -0.591041   9 C  pz        
+     5     -0.495263   1 C  pz               41      0.495271   5 C  pz        
+    59     -0.495468   7 C  pz               77      0.495496   9 C  pz        
+    14     -0.137405   2 N  pz               50      0.137417   6 N  pz        
+ 
+ Vector   55  Occ=0.000000D+00  E= 6.995131D-01
+              MO Center=  1.3D-04, -2.6D-04, -5.0D-06, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    62      1.590791   7 C  py               80      1.590833   9 C  py        
+     7      1.476173   1 C  px               43      1.475587   5 C  px        
+    15      1.224043   2 N  s                51     -1.223818   6 N  s         
+    69      1.223148   8 N  s                87     -1.223091  10 N  s         
+    25      0.848999   3 C  px               34      0.848303   4 C  px        
+ 
+ Vector   56  Occ=0.000000D+00  E= 7.247813D-01
+              MO Center= -1.7D-04,  6.5D-04, -4.8D-06, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.115278   3 C  s                33      1.114000   4 C  s         
+     7      1.038587   1 C  px               43      1.037197   5 C  px        
+    61     -0.949031   7 C  px               79     -0.949587   9 C  px        
+    15      0.897436   2 N  s                51     -0.896444   6 N  s         
+    69     -0.897915   8 N  s                87      0.898805  10 N  s         
+ 
+ Vector   57  Occ=0.000000D+00  E= 7.404414D-01
+              MO Center=  7.9D-04, -6.7D-04, -8.3D-06, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.557417   3 C  s                33     -1.557811   4 C  s         
+     7      1.510081   1 C  px               43     -1.511091   5 C  px        
+    62      1.263206   7 C  py               80     -1.263191   9 C  py        
+    15      1.060430   2 N  s                51      1.061430   6 N  s         
+    69      1.061524   8 N  s                87      1.060938  10 N  s         
+ 
+ Vector   58  Occ=0.000000D+00  E= 7.613719D-01
+              MO Center=  3.8D-05,  4.7D-05, -8.0D-06, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.521892   1 C  pz               45      0.521901   5 C  pz        
+    63     -0.521966   7 C  pz               81     -0.521949   9 C  pz        
+     5     -0.422271   1 C  pz               41     -0.422272   5 C  pz        
+    59      0.422307   7 C  pz               77      0.422317   9 C  pz        
+    14     -0.275593   2 N  pz               50     -0.275596   6 N  pz        
+ 
+ Vector   59  Occ=0.000000D+00  E= 7.791527D-01
+              MO Center=  4.5D-04, -7.8D-04, -4.5D-06, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.420845   3 C  px               34     -1.421188   4 C  px        
+     6      1.368644   1 C  s                42      1.368985   5 C  s         
+    60     -1.370005   7 C  s                78     -1.369691   9 C  s         
+    16     -0.859340   2 N  px               52      0.859742   6 N  px        
+    26      0.820765   3 C  py               35     -0.820439   4 C  py        
+ 
+ Vector   60  Occ=0.000000D+00  E= 7.922438D-01
+              MO Center= -7.3D-05,  9.8D-04, -3.8D-06, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.723042   2 N  px               52      0.722898   6 N  px        
+     6     -0.632319   1 C  s                42      0.631912   5 C  s         
+    60     -0.630838   7 C  s                78      0.631591   9 C  s         
+    62     -0.599705   7 C  py               71      0.597822   8 N  py        
+    80     -0.600530   9 C  py               89      0.598289  10 N  py        
+ 
+ Vector   61  Occ=0.000000D+00  E= 7.967857D-01
+              MO Center= -1.5D-03,  1.7D-03, -6.6D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.105742   3 C  s                33      1.104914   4 C  s         
+     7     -0.685791   1 C  px               43      0.685440   5 C  px        
+    16      0.676751   2 N  px               52     -0.675499   6 N  px        
+    71      0.594579   8 N  py               89     -0.595140  10 N  py        
+    62     -0.572891   7 C  py               80      0.573721   9 C  py        
+ 
+ Vector   62  Occ=0.000000D+00  E= 8.026539D-01
+              MO Center=  3.5D-05,  5.8D-05, -2.2D-06, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.838952   3 C  pz               36      0.839085   4 C  pz        
+    23     -0.578203   3 C  pz               32     -0.578249   4 C  pz        
+     9     -0.484217   1 C  pz               45     -0.484222   5 C  pz        
+    63     -0.484164   7 C  pz               81     -0.484084   9 C  pz        
+    14      0.245566   2 N  pz               50      0.245557   6 N  pz        
+ 
+ Vector   63  Occ=0.000000D+00  E= 8.106115D-01
+              MO Center=  1.6D-03, -1.5D-03, -3.7D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.719981   3 C  s                33     -1.722017   4 C  s         
+     7     -1.175493   1 C  px               43     -1.177208   5 C  px        
+    26      0.942894   3 C  py               35      0.943652   4 C  py        
+    62      0.913848   7 C  py               80      0.912830   9 C  py        
+    61      0.797189   7 C  px               79      0.796672   9 C  px        
+ 
+ Vector   64  Occ=0.000000D+00  E= 8.266454D-01
+              MO Center= -9.8D-04,  8.3D-04, -5.9D-06, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.988781   1 C  px               43      0.988018   5 C  px        
+    62      0.762123   7 C  py               80      0.761269   9 C  py        
+    61      0.623414   7 C  px               79      0.623309   9 C  px        
+    15      0.566300   2 N  s                51     -0.566043   6 N  s         
+    69      0.561343   8 N  s                87     -0.561034  10 N  s         
+ 
+ Vector   65  Occ=0.000000D+00  E= 8.534126D-01
+              MO Center= -3.8D-04, -1.2D-03, -4.9D-06, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.601773   1 C  px               43     -0.602360   5 C  px        
+    25      0.583525   3 C  px               34     -0.582219   4 C  px        
+    61     -0.487827   7 C  px               79      0.485919   9 C  px        
+    17      0.423221   2 N  py               53     -0.423394   6 N  py        
+    13     -0.420400   2 N  py               49      0.420547   6 N  py        
+ 
+ Vector   66  Occ=0.000000D+00  E= 8.687395D-01
+              MO Center=  1.6D-04,  3.3D-04, -9.1D-06, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.583352   3 C  s                33     -1.582672   4 C  s         
+    26     -1.256838   3 C  py               35     -1.257282   4 C  py        
+    62      0.843104   7 C  py               80      0.844025   9 C  py        
+     7     -0.764866   1 C  px               43     -0.764635   5 C  px        
+    25      0.726456   3 C  px               34      0.725998   4 C  px        
+ 
+ Vector   67  Occ=0.000000D+00  E= 8.901550D-01
+              MO Center=  3.5D-05, -2.1D-05, -7.8D-06, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.917390   3 C  pz               36     -0.917404   4 C  pz        
+    23     -0.441112   3 C  pz               32      0.441121   4 C  pz        
+    18     -0.435923   2 N  pz               54      0.435963   6 N  pz        
+    72      0.436238   8 N  pz               90     -0.436253  10 N  pz        
+    14      0.407579   2 N  pz               50     -0.407603   6 N  pz        
+ 
+ Vector   68  Occ=0.000000D+00  E= 9.224161D-01
+              MO Center=  5.5D-04, -3.6D-04, -5.6D-06, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.517059   2 N  py               53     -0.517575   6 N  py        
+    70      0.447976   8 N  px               88     -0.447748  10 N  px        
+    13     -0.432123   2 N  py               49      0.432434   6 N  py        
+    26     -0.361311   3 C  py               35      0.360380   4 C  py        
+    66     -0.342364   8 N  px               84      0.342177  10 N  px        
+ 
+ Vector   69  Occ=0.000000D+00  E= 9.229735D-01
+              MO Center=  1.9D-04,  6.3D-04, -3.1D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.691815   2 N  pz               54     -0.691863   6 N  pz        
+    72      0.691240   8 N  pz               90     -0.691587  10 N  pz        
+    14     -0.473067   2 N  pz               50      0.473084   6 N  pz        
+    68     -0.472667   8 N  pz               86      0.472859  10 N  pz        
+     9     -0.463859   1 C  pz               45      0.463926   5 C  pz        
+ 
+ Vector   70  Occ=0.000000D+00  E= 9.582677D-01
+              MO Center= -3.7D-04, -5.0D-04, -5.1D-06, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.728923   1 C  pz               18     -0.730638   2 N  pz        
+    45      0.728938   5 C  pz               54     -0.730560   6 N  pz        
+    63      0.728778   7 C  pz               72     -0.730444   8 N  pz        
+    81      0.728430   9 C  pz               90     -0.730113  10 N  pz        
+    27     -0.663410   3 C  pz               36     -0.663884   4 C  pz        
+ 
+ Vector   71  Occ=0.000000D+00  E= 9.727330D-01
+              MO Center= -5.1D-04,  3.4D-04, -4.5D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.973046   3 C  py               35      2.973650   4 C  py        
+    25     -1.714032   3 C  px               34     -1.714978   4 C  px        
+    61      1.270361   7 C  px               79      1.270015   9 C  px        
+     8     -1.077759   1 C  py               44     -1.077460   5 C  py        
+     6     -0.882053   1 C  s                42      0.882863   5 C  s         
+ 
+ Vector   72  Occ=0.000000D+00  E= 9.872304D-01
+              MO Center=  1.7D-04, -4.1D-04, -5.4D-06, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.728637   1 C  pz               45      0.728833   5 C  pz        
+    63     -0.729132   7 C  pz               81     -0.729004   9 C  pz        
+    18     -0.706745   2 N  pz               54     -0.706907   6 N  pz        
+    72      0.707248   8 N  pz               90      0.707059  10 N  pz        
+    14      0.408612   2 N  pz               50      0.408697   6 N  pz        
+ 
+ Vector   73  Occ=0.000000D+00  E= 1.024696D+00
+              MO Center= -8.6D-06, -7.3D-04, -4.5D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.030712   3 C  px               34      1.031591   4 C  px        
+     8     -0.901509   1 C  py               44     -0.901309   5 C  py        
+    62      0.804856   7 C  py               80      0.805249   9 C  py        
+    17      0.744012   2 N  py               53      0.743906   6 N  py        
+    70      0.638289   8 N  px               88      0.638004  10 N  px        
+ 
+ Vector   74  Occ=0.000000D+00  E= 1.052161D+00
+              MO Center=  6.3D-04,  7.1D-04, -6.0D-06, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      3.901284   3 C  s                33      3.900042   4 C  s         
+    26      2.280789   3 C  py               35     -2.282683   4 C  py        
+     6     -1.515152   1 C  s                42     -1.515023   5 C  s         
+    60     -1.509920   7 C  s                78     -1.509329   9 C  s         
+    25     -1.320646   3 C  px               34      1.320776   4 C  px        
+ 
+ Vector   75  Occ=0.000000D+00  E= 1.063785D+00
+              MO Center= -1.6D-04,  2.6D-04, -3.1D-06, r^2= 7.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      2.240893   3 C  pz               36     -2.240623   4 C  pz        
+     9     -1.195438   1 C  pz               45      1.195197   5 C  pz        
+    63      1.195672   7 C  pz               81     -1.195891   9 C  pz        
+    18      0.712267   2 N  pz               54     -0.712093   6 N  pz        
+    72     -0.712453   8 N  pz               90      0.712602  10 N  pz        
+ 
+ Vector   76  Occ=0.000000D+00  E= 1.081274D+00
+              MO Center= -3.8D-04,  3.9D-04, -5.9D-06, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.368105   1 C  s                42      1.367972   5 C  s         
+    60     -1.373916   7 C  s                78     -1.373878   9 C  s         
+    25      0.978264   3 C  px               34     -0.978483   4 C  px        
+     7      0.696897   1 C  px               43     -0.696923   5 C  px        
+    62     -0.687928   7 C  py               80      0.687573   9 C  py        
+ 
+ Vector   77  Occ=0.000000D+00  E= 1.132085D+00
+              MO Center= -1.1D-04,  2.2D-04, -5.4D-06, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.936789   3 C  px               34     -1.935853   4 C  px        
+     8     -1.475464   1 C  py               44      1.474849   5 C  py        
+    62     -1.256216   7 C  py               80      1.256434   9 C  py        
+    60     -1.214221   7 C  s                78     -1.215874   9 C  s         
+     6      1.199811   1 C  s                42      1.198970   5 C  s         
+ 
+ Vector   78  Occ=0.000000D+00  E= 1.152960D+00
+              MO Center=  5.0D-03,  2.4D-03, -6.0D-06, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.175082   4 C  px               25      1.164495   3 C  px        
+    42     -1.068703   5 C  s                 6      1.047882   1 C  s         
+    78     -1.049830   9 C  s                60      1.033137   7 C  s         
+    26      0.652862   3 C  py               35      0.641105   4 C  py        
+    21     -0.574605   3 C  px               30     -0.575745   4 C  px        
+ 
+ Vector   79  Occ=0.000000D+00  E= 1.154985D+00
+              MO Center= -2.4D-03, -8.0D-03, -6.6D-06, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      4.922184   3 C  s                33      4.910340   4 C  s         
+     6     -1.995835   1 C  s                42     -1.993897   5 C  s         
+    60     -1.994477   7 C  s                78     -1.977321   9 C  s         
+     7     -1.528223   1 C  px               43      1.527698   5 C  px        
+    20     -1.449783   3 C  s                29     -1.451453   4 C  s         
+ 
+ Vector   80  Occ=0.000000D+00  E= 1.161270D+00
+              MO Center= -2.1D-03,  4.1D-03, -2.7D-06, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.876678   3 C  py               35      2.867437   4 C  py        
+    33      1.667357   4 C  s                25     -1.650560   3 C  px        
+    34     -1.643585   4 C  px               24     -1.630614   3 C  s         
+    78     -1.161158   9 C  s                 6     -1.145343   1 C  s         
+    60      1.147080   7 C  s                42      1.130020   5 C  s         
+ 
+ Vector   81  Occ=0.000000D+00  E= 1.194618D+00
+              MO Center= -7.1D-04,  8.8D-04, -6.0D-06, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.853840   3 C  s                33      1.853125   4 C  s         
+    62     -1.255742   7 C  py               80      1.255632   9 C  py        
+     7     -1.211341   1 C  px               43      1.211473   5 C  px        
+    15     -0.790137   2 N  s                51     -0.789698   6 N  s         
+    69     -0.789398   8 N  s                87     -0.789333  10 N  s         
+ 
+ Vector   82  Occ=0.000000D+00  E= 1.314342D+00
+              MO Center=  7.8D-04,  2.9D-04, -9.3D-06, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.748042   3 C  s                33     -5.748755   4 C  s         
+    26     -5.199543   3 C  py               35     -5.200310   4 C  py        
+    25      2.995575   3 C  px               34      2.994011   4 C  px        
+    20     -1.374107   3 C  s                29      1.374565   4 C  s         
+    60     -1.270763   7 C  s                78      1.272058   9 C  s         
+ 
+ Vector   83  Occ=0.000000D+00  E= 1.357468D+00
+              MO Center= -6.5D-04, -5.1D-04, -4.0D-06, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.790924   3 C  px               34     -1.794726   4 C  px        
+    26      1.039693   3 C  py               35     -1.033824   4 C  py        
+     2      0.711297   1 C  s                38      0.711052   5 C  s         
+    56     -0.710599   7 C  s                74     -0.710366   9 C  s         
+    21     -0.463487   3 C  px               30      0.463884   4 C  px        
+ 
+ Vector   84  Occ=0.000000D+00  E= 1.484991D+00
+              MO Center=  1.7D-04, -2.6D-04, -7.2D-06, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.529789   1 C  s                42     -3.530835   5 C  s         
+    60      3.527878   7 C  s                78     -3.526379   9 C  s         
+    25      2.555617   3 C  px               34      2.557014   4 C  px        
+     7      2.066917   1 C  px               43      2.067559   5 C  px        
+    62      1.860889   7 C  py               80      1.859984   9 C  py        
+ 
+ Vector   85  Occ=0.000000D+00  E= 1.613326D+00
+              MO Center= -3.1D-04,  2.3D-04, -6.6D-06, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      7.635987   3 C  s                33     -7.638124   4 C  s         
+     6     -3.849744   1 C  s                42      3.846149   5 C  s         
+    60      3.848006   7 C  s                78     -3.845881   9 C  s         
+     7     -2.156140   1 C  px               43     -2.155277   5 C  px        
+    62      2.050752   7 C  py               80      2.046487   9 C  py        
+ 
+ Vector   86  Occ=0.000000D+00  E= 1.684840D+00
+              MO Center=  1.5D-04,  3.1D-04, -9.8D-06, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25     11.670780   3 C  px               34    -11.669552   4 C  px        
+     6      8.447514   1 C  s                42      8.447219   5 C  s         
+    60     -8.456543   7 C  s                78     -8.458216   9 C  s         
+    26      6.737298   3 C  py               35     -6.737853   4 C  py        
+     7      5.194012   1 C  px               43     -5.194950   5 C  px        
+ 
+ Vector   87  Occ=0.000000D+00  E= 1.761835D+00
+              MO Center=  1.6D-04, -2.6D-04, -4.2D-06, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.967112   2 N  s                51      4.967533   6 N  s         
+    69      4.972666   8 N  s                87      4.972622  10 N  s         
+    24     -4.300913   3 C  s                33     -4.294760   4 C  s         
+     7      3.839937   1 C  px               43     -3.839457   5 C  px        
+    62      3.405863   7 C  py               80     -3.407803   9 C  py        
+ 
+ Vector   88  Occ=0.000000D+00  E= 1.884450D+00
+              MO Center=  5.7D-04, -1.1D-03, -5.0D-06, r^2= 9.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      5.749750   1 C  px               43      5.751002   5 C  px        
+    15      5.719196   2 N  s                51     -5.722366   6 N  s         
+    69      5.701156   8 N  s                87     -5.697592  10 N  s         
+    62      5.234685   7 C  py               80      5.233777   9 C  py        
+    25      3.311023   3 C  px               34      3.307938   4 C  px        
+ 
+ Vector   89  Occ=0.000000D+00  E= 1.968167D+00
+              MO Center=  4.0D-04,  1.6D-05, -4.9D-06, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      8.825737   3 C  s                33     -8.827736   4 C  s         
+     7     -6.922424   1 C  px               43     -6.925328   5 C  px        
+    15     -6.529475   2 N  s                51      6.531440   6 N  s         
+    69      6.550632   8 N  s                87     -6.550973  10 N  s         
+    62      5.994734   7 C  py               80      5.996443   9 C  py        
+ 
+ Vector   90  Occ=0.000000D+00  E= 1.979654D+00
+              MO Center= -9.9D-04,  9.4D-04, -4.5D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      7.673029   1 C  px               43     -7.666898   5 C  px        
+    25      7.240842   3 C  px               34     -7.234629   4 C  px        
+    62     -6.887165   7 C  py               80      6.891707   9 C  py        
+    15      6.751876   2 N  s                51      6.746098   6 N  s         
+    69     -6.746150   8 N  s                87     -6.749495  10 N  s         
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.421431D+01
+              MO Center=  1.9D+00,  9.4D-01,  4.2D-05, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.721440   6 N  s                82     -0.668647  10 N  s         
+    10      0.140093   2 N  s                64     -0.063129   8 N  s         
+    51     -0.039689   6 N  s                87      0.037401  10 N  s         
+    43      0.032084   5 C  px               80     -0.027025   9 C  py        
+    47      0.025016   6 N  s         
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.421430D+01
+              MO Center= -2.4D+00,  4.1D-01,  2.5D-05, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.931281   2 N  s                46     -0.246646   6 N  s         
+    64     -0.246449   8 N  s                15     -0.048533   2 N  s         
+    82     -0.047735  10 N  s                 7     -0.037407   1 C  px        
+    11      0.032028   2 N  s         
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.421429D+01
+              MO Center=  1.6D+00,  1.2D+00,  6.1D-05, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82      0.732313  10 N  s                46      0.632770   6 N  s         
+    64     -0.169184   8 N  s                10      0.160372   2 N  s         
+    87     -0.034017  10 N  s                51     -0.028698   6 N  s         
+ 
+ Vector    4  Occ=1.000000D+00  E=-1.421426D+01
+              MO Center= -9.8D-01, -2.6D+00, -1.4D-04, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.947496   8 N  s                10      0.280115   2 N  s         
+    46      0.096881   6 N  s                82      0.073782  10 N  s         
+    69     -0.046512   8 N  s                65      0.032305   8 N  s         
+    62     -0.030233   7 C  py        
+ 
+ Vector    5  Occ=1.000000D+00  E=-1.012022D+01
+              MO Center=  5.2D-03, -9.0D-03, -7.5D-06, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.708568   4 C  s                19      0.698461   3 C  s         
+ 
+ Vector    6  Occ=1.000000D+00  E=-1.011991D+01
+              MO Center= -5.2D-03,  9.0D-03, -6.3D-06, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.708681   3 C  s                28     -0.698576   4 C  s         
+    24     -0.034235   3 C  s                33      0.033961   4 C  s         
+    20      0.027096   3 C  s                29     -0.026749   4 C  s         
+ 
+ Vector    7  Occ=1.000000D+00  E=-1.010947D+01
+              MO Center= -2.8D-02, -2.7D-01, -2.2D-05, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      0.558848   7 C  s                37     -0.506761   5 C  s         
+     1     -0.498142   1 C  s                73      0.416669   9 C  s         
+    34     -0.035440   4 C  px               25      0.034228   3 C  px        
+    43     -0.028377   5 C  px               62     -0.028398   7 C  py        
+     7      0.028148   1 C  px               60     -0.027647   7 C  s         
+ 
+ Vector    8  Occ=1.000000D+00  E=-1.010945D+01
+              MO Center= -1.7D-01,  1.2D-01,  1.1D-06, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.630231   1 C  s                37     -0.547578   5 C  s         
+    73     -0.401127   9 C  s                55      0.364307   7 C  s         
+     7     -0.025708   1 C  px        
+ 
+ Vector    9  Occ=1.000000D+00  E=-1.010943D+01
+              MO Center=  1.7D-01,  4.9D-02, -2.2D-06, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73     -0.609740   9 C  s                55      0.561390   7 C  s         
+    37      0.441240   5 C  s                 1     -0.328936   1 C  s         
+    33      0.035315   4 C  s                24     -0.034318   3 C  s         
+ 
+ Vector   10  Occ=1.000000D+00  E=-1.010935D+01
+              MO Center=  2.1D-02,  1.0D-01,  5.1D-07, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.532751   9 C  s                 1      0.486401   1 C  s         
+    37      0.488653   5 C  s                55      0.479513   7 C  s         
+ 
+ Vector   11  Occ=1.000000D+00  E=-8.056048D-01
+              MO Center=  9.6D-05, -9.0D-05, -5.0D-06, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.165970   2 N  s                47      0.165988   6 N  s         
+    65      0.165796   8 N  s                83      0.165791  10 N  s         
+     2      0.160277   1 C  s                15      0.160206   2 N  s         
+    38      0.160293   5 C  s                51      0.160222   6 N  s         
+    56      0.160160   7 C  s                69      0.160021   8 N  s         
+ 
+ Vector   12  Occ=1.000000D+00  E=-7.974581D-01
+              MO Center=  1.9D-04,  2.7D-04, -4.9D-06, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.180121   2 N  s                47     -0.180140   6 N  s         
+    65     -0.179495   8 N  s                83      0.179545  10 N  s         
+    15      0.173251   2 N  s                51     -0.173267   6 N  s         
+    69     -0.172672   8 N  s                87      0.172717  10 N  s         
+     2      0.154623   1 C  s                38     -0.154636   5 C  s         
+ 
+ Vector   13  Occ=1.000000D+00  E=-7.933701D-01
+              MO Center=  1.8D-04, -3.9D-04, -4.8D-06, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.184854   2 N  s                47     -0.184896   6 N  s         
+    65      0.185472   8 N  s                83     -0.185428  10 N  s         
+    15      0.177054   2 N  s                51     -0.177093   6 N  s         
+    69      0.177671   8 N  s                87     -0.177632  10 N  s         
+     2      0.144075   1 C  s                38     -0.144105   5 C  s         
+ 
+ Vector   14  Occ=1.000000D+00  E=-7.911513D-01
+              MO Center= -4.9D-04,  2.3D-04, -4.8D-06, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.187512   2 N  s                47      0.187436   6 N  s         
+    65     -0.187620   8 N  s                83     -0.187638  10 N  s         
+    15      0.164461   2 N  s                51      0.164395   6 N  s         
+    69     -0.164500   8 N  s                87     -0.164506  10 N  s         
+     2      0.145728   1 C  s                38      0.145664   5 C  s         
+ 
+ Vector   15  Occ=1.000000D+00  E=-7.030480D-01
+              MO Center=  3.7D-05, -5.5D-05, -6.1D-06, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.273241   3 C  s                29      0.273248   4 C  s         
+     3      0.154972   1 C  px               39     -0.154978   5 C  px        
+    58      0.139128   7 C  py               76     -0.139126   9 C  py        
+    19     -0.135117   3 C  s                28     -0.135120   4 C  s         
+    24      0.125448   3 C  s                33      0.125444   4 C  s         
+ 
+ Vector   16  Occ=1.000000D+00  E=-6.064942D-01
+              MO Center=  3.2D-05, -5.6D-05, -6.1D-06, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.231931   3 C  s                29     -0.231914   4 C  s         
+     3      0.177737   1 C  px               39      0.177736   5 C  px        
+    58     -0.146565   7 C  py               76     -0.146562   9 C  py        
+    22      0.126507   3 C  py               31      0.126541   4 C  py        
+    24      0.118540   3 C  s                33     -0.118511   4 C  s         
+ 
+ Vector   17  Occ=1.000000D+00  E=-4.862252D-01
+              MO Center= -6.3D-05,  1.2D-04, -6.3D-06, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.250300   3 C  px               30      0.250249   4 C  px        
+     3     -0.170259   1 C  px               39     -0.170220   5 C  px        
+    58     -0.170356   7 C  py               76     -0.170378   9 C  py        
+    22      0.144385   3 C  py               31      0.144382   4 C  py        
+     2     -0.127839   1 C  s                38      0.127812   5 C  s         
+ 
+ Vector   18  Occ=1.000000D+00  E=-4.087935D-01
+              MO Center= -3.2D-06,  5.5D-05, -6.4D-06, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.335876   3 C  py               31     -0.335858   4 C  py        
+    21     -0.164981   3 C  px               30      0.164988   4 C  px        
+    57      0.136574   7 C  px               75     -0.136580   9 C  px        
+    60      0.115366   7 C  s                78      0.115380   9 C  s         
+    56      0.099273   7 C  s                74      0.099277   9 C  s         
+ 
+ Vector   19  Occ=1.000000D+00  E=-4.083952D-01
+              MO Center=  1.3D-04, -1.7D-04, -6.3D-06, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21     -0.260457   3 C  px               30      0.260495   4 C  px        
+     6      0.249175   1 C  s                42      0.249192   5 C  s         
+    60     -0.232576   7 C  s                78     -0.232555   9 C  s         
+     3      0.197401   1 C  px               39     -0.197430   5 C  px        
+    58     -0.176478   7 C  py               76      0.176440   9 C  py        
+ 
+ Vector   20  Occ=1.000000D+00  E=-2.861833D-01
+              MO Center=  3.3D-05, -4.8D-05, -5.6D-06, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.239631   3 C  pz               32      0.239635   4 C  pz        
+     5      0.194213   1 C  pz               41      0.194218   5 C  pz        
+    59      0.194235   7 C  pz               77      0.194224   9 C  pz        
+    14      0.128903   2 N  pz               50      0.128907   6 N  pz        
+    68      0.128894   8 N  pz               86      0.128893  10 N  pz        
+ 
+ Vector   21  Occ=1.000000D+00  E=-2.432194D-01
+              MO Center=  1.3D-05,  3.6D-05, -5.2D-06, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.223068   1 C  pz               41     -0.223066   5 C  pz        
+    59     -0.223058   7 C  pz               77      0.223058   9 C  pz        
+    14      0.187462   2 N  pz               50     -0.187462   6 N  pz        
+    68     -0.187417   8 N  pz               86      0.187431  10 N  pz        
+     9      0.131256   1 C  pz               45     -0.131257   5 C  pz        
+ 
+ Vector   22  Occ=1.000000D+00  E=-2.386298D-01
+              MO Center=  1.9D-04,  5.6D-03, -3.8D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    67      0.224351   8 N  py               85     -0.225162  10 N  py        
+    15     -0.198872   2 N  s                51     -0.198733   6 N  s         
+    69     -0.198391   8 N  s                87     -0.199089  10 N  s         
+    12      0.196678   2 N  px               48     -0.196573   6 N  px        
+    24     -0.150292   3 C  s                33     -0.149883   4 C  s         
+ 
+ Vector   23  Occ=1.000000D+00  E=-2.341239D-01
+              MO Center=  4.7D-03, -2.7D-03, -4.5D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    67     -0.229975   8 N  py               85     -0.229761  10 N  py        
+    12      0.226159   2 N  px               48      0.226908   6 N  px        
+    24     -0.211203   3 C  s                33      0.211610   4 C  s         
+    15     -0.176952   2 N  s                51      0.177578   6 N  s         
+    69      0.175232   8 N  s                87     -0.175014  10 N  s         
+ 
+ Vector   24  Occ=1.000000D+00  E=-2.331379D-01
+              MO Center= -3.0D-03,  4.0D-05, -4.0D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.225743   2 N  px               48      0.225248   6 N  px        
+    66      0.169304   8 N  px               84      0.169342  10 N  px        
+    67      0.166161   8 N  py               85      0.166032  10 N  py        
+    69     -0.156245   8 N  s                87      0.155993  10 N  s         
+    15     -0.154174   2 N  s                51      0.153793   6 N  s         
+ 
+ Vector   25  Occ=1.000000D+00  E=-2.264338D-01
+              MO Center= -1.7D-03, -2.3D-03, -3.9D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.241570   2 N  px               48     -0.241408   6 N  px        
+    67     -0.196352   8 N  py               85      0.196100  10 N  py        
+    15     -0.165891   2 N  s                51     -0.165754   6 N  s         
+    69      0.166027   8 N  s                87      0.165710  10 N  s         
+    25      0.162650   3 C  px               34     -0.162591   4 C  px        
+ 
+ Vector   26  Occ=1.000000D+00  E=-2.253449D-01
+              MO Center=  2.9D-04, -5.7D-04, -4.7D-06, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66     -0.217468   8 N  px               84     -0.217400  10 N  px        
+     4      0.213875   1 C  py               40      0.213938   5 C  py        
+    13      0.205406   2 N  py               49      0.205478   6 N  py        
+    57     -0.161283   7 C  px               75     -0.161255   9 C  px        
+    58      0.148687   7 C  py               76      0.148590   9 C  py        
+ 
+ Vector   27  Occ=1.000000D+00  E=-2.154681D-01
+              MO Center= -1.6D-04,  3.4D-04, -4.0D-06, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.220647   2 N  pz               50     -0.220606   6 N  pz        
+    68      0.220581   8 N  pz               86     -0.220639  10 N  pz        
+     5      0.219106   1 C  pz               41     -0.219061   5 C  pz        
+    59      0.219092   7 C  pz               77     -0.219133   9 C  pz        
+     9      0.131861   1 C  pz               45     -0.131838   5 C  pz        
+ 
+ Vector   28  Occ=1.000000D+00  E=-2.125196D-01
+              MO Center= -6.2D-04,  4.5D-04, -5.7D-06, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.218584   2 N  py               49      0.218413   6 N  py        
+    57      0.211676   7 C  px               75      0.211743   9 C  px        
+     4      0.189606   1 C  py               40      0.189439   5 C  py        
+    67     -0.178048   8 N  py               85     -0.177886  10 N  py        
+    66      0.149601   8 N  px               84      0.149893  10 N  px        
+ 
+ Vector   29  Occ=1.000000D+00  E=-2.107809D-01
+              MO Center= -4.5D-04,  5.0D-04, -4.9D-06, r^2= 7.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.225018   8 N  px               84     -0.225089  10 N  px        
+    13      0.181299   2 N  py               49     -0.181209   6 N  py        
+    58     -0.170587   7 C  py               76      0.170632   9 C  py        
+     4      0.163796   1 C  py               40     -0.163697   5 C  py        
+    22     -0.146401   3 C  py               31      0.146408   4 C  py        
+ 
+ Vector   30  Occ=1.000000D+00  E=-2.097797D-01
+              MO Center=  1.8D-04, -3.3D-04, -5.2D-06, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.225342   2 N  pz               50      0.225387   6 N  pz        
+    68     -0.225324   8 N  pz               86     -0.225284  10 N  pz        
+     5      0.220884   1 C  pz               41      0.220925   5 C  pz        
+    59     -0.220919   7 C  pz               77     -0.220862   9 C  pz        
+    18      0.130899   2 N  pz               54      0.130925   6 N  pz        
+ 
+ Vector   31  Occ=1.000000D+00  E=-2.007735D-01
+              MO Center=  4.6D-04, -9.7D-04, -4.9D-06, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25     -0.263534   3 C  px               34      0.263523   4 C  px        
+    13      0.240880   2 N  py               49     -0.240990   6 N  py        
+     4      0.207785   1 C  py               40     -0.207869   5 C  py        
+    57     -0.208232   7 C  px               75      0.208097   9 C  px        
+    62      0.205264   7 C  py               80     -0.205098   9 C  py        
+ 
+ Vector   32  Occ=1.000000D+00  E=-1.131867D-01
+              MO Center= -4.3D-05,  3.7D-05, -5.9D-06, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.296247   3 C  pz               32      0.296242   4 C  pz        
+    27      0.242754   3 C  pz               36      0.242753   4 C  pz        
+    14     -0.221770   2 N  pz               50     -0.221760   6 N  pz        
+    68     -0.221815   8 N  pz               86     -0.221824  10 N  pz        
+    18     -0.157948   2 N  pz               54     -0.157942   6 N  pz        
+ 
+ Vector   33  Occ=0.000000D+00  E= 3.084400D-02
+              MO Center=  2.7D-05, -1.6D-05, -5.6D-06, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.339487   3 C  pz               36     -0.339491   4 C  pz        
+    23      0.308894   3 C  pz               32     -0.308904   4 C  pz        
+    14     -0.223932   2 N  pz               50      0.223941   6 N  pz        
+    68      0.224019   8 N  pz               86     -0.224019  10 N  pz        
+    18     -0.206742   2 N  pz               54      0.206754   6 N  pz        
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.288437D-01
+              MO Center= -9.1D-03,  1.6D-02, -4.2D-06, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.617346   3 C  py               35      0.615499   4 C  py        
+    33      0.391930   4 C  s                24     -0.385810   3 C  s         
+    25     -0.355592   3 C  px               34     -0.354710   4 C  px        
+    80      0.277707   9 C  py               62      0.275461   7 C  py        
+    17     -0.249947   2 N  py               53     -0.246788   6 N  py        
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.302066D-01
+              MO Center=  9.8D-03, -1.6D-02, -6.2D-06, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.497935   3 C  s                33      0.492897   4 C  s         
+     6     -0.370801   1 C  s                42     -0.371655   5 C  s         
+    60     -0.371655   7 C  s                78     -0.370871   9 C  s         
+    53      0.265270   6 N  py               17     -0.262142   2 N  py        
+    49      0.243990   6 N  py               13     -0.240978   2 N  py        
+ 
+ Vector   36  Occ=0.000000D+00  E= 1.648613D-01
+              MO Center= -4.8D-04, -4.6D-04, -9.1D-06, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      0.368186   7 C  px               79      0.368115   9 C  px        
+    25      0.352028   3 C  px               34      0.352085   4 C  px        
+     7      0.345603   1 C  px               43      0.345711   5 C  px        
+     6      0.321582   1 C  s                42     -0.321615   5 C  s         
+    60      0.320045   7 C  s                78     -0.319772   9 C  s         
+ 
+ Vector   37  Occ=0.000000D+00  E= 1.677671D-01
+              MO Center= -3.8D-04,  9.5D-04, -7.7D-07, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.326321   1 C  pz               45     -0.326183   5 C  pz        
+    63      0.326001   7 C  pz               81     -0.326222   9 C  pz        
+    18     -0.311116   2 N  pz               54      0.310967   6 N  pz        
+    72     -0.310845   8 N  pz               90      0.311042  10 N  pz        
+    14     -0.241603   2 N  pz               50      0.241483   6 N  pz        
+ 
+ Vector   38  Occ=0.000000D+00  E= 1.862943D-01
+              MO Center=  5.2D-04, -9.0D-04, -5.7D-06, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.310135   1 C  pz               45      0.310338   5 C  pz        
+    63     -0.310223   7 C  pz               81     -0.310039   9 C  pz        
+    18     -0.304172   2 N  pz               54     -0.304358   6 N  pz        
+    72      0.304287   8 N  pz               90      0.304094  10 N  pz        
+     5      0.274216   1 C  pz               41      0.274375   5 C  pz        
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.152904D-01
+              MO Center=  6.7D-05,  8.7D-05, -4.6D-06, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316783   1 C  py               40     -0.316820   5 C  py        
+    61     -0.312761   7 C  px               79      0.313165   9 C  px        
+     8      0.299539   1 C  py               44     -0.299426   5 C  py        
+    57     -0.299911   7 C  px               75      0.299955   9 C  px        
+    17     -0.290121   2 N  py               53      0.290070   6 N  py        
+ 
+ Vector   40  Occ=0.000000D+00  E= 2.396196D-01
+              MO Center= -1.1D-04, -1.5D-04, -6.6D-06, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.391413   1 C  pz               45      0.391397   5 C  pz        
+    63      0.391537   7 C  pz               81      0.391478   9 C  pz        
+    18     -0.294451   2 N  pz               72     -0.294557   8 N  pz        
+    27     -0.293083   3 C  pz               36     -0.293111   4 C  pz        
+    54     -0.294426   6 N  pz               90     -0.294497  10 N  pz        
+ 
+ Vector   41  Occ=0.000000D+00  E= 2.953275D-01
+              MO Center=  6.4D-04, -1.0D-03, -4.7D-06, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.473617   1 C  s                42      1.475004   5 C  s         
+    60      1.474142   7 C  s                78      1.473041   9 C  s         
+    15     -1.252507   2 N  s                51     -1.253338   6 N  s         
+    69     -1.254487   8 N  s                87     -1.253422  10 N  s         
+     7     -0.826765   1 C  px               43      0.827149   5 C  px        
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.097203D-01
+              MO Center= -4.8D-04,  1.2D-03, -1.6D-05, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     -1.358312   7 C  s                78      1.359646   9 C  s         
+     6      1.299356   1 C  s                42     -1.298159   5 C  s         
+    69      1.294047   8 N  s                87     -1.295598  10 N  s         
+    15     -1.235517   2 N  s                51      1.234724   6 N  s         
+     7     -0.905196   1 C  px               43     -0.904801   5 C  px        
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.110944D-01
+              MO Center= -2.9D-04,  1.8D-04, -6.0D-06, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15     -1.326492   2 N  s                51      1.326006   6 N  s         
+     6      1.315999   1 C  s                42     -1.315685   5 C  s         
+    69     -1.267192   8 N  s                87      1.267448  10 N  s         
+    60      1.253968   7 C  s                78     -1.253950   9 C  s         
+     7     -1.035904   1 C  px               43     -1.035465   5 C  px        
+ 
+ Vector   44  Occ=0.000000D+00  E= 3.415251D-01
+              MO Center= -4.4D-05,  2.8D-06,  3.9D-06, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.607686   3 C  pz               36     -0.607676   4 C  pz        
+    23      0.434000   3 C  pz               32     -0.433977   4 C  pz        
+     9     -0.410565   1 C  pz               45      0.410537   5 C  pz        
+    63      0.410727   7 C  pz               81     -0.410723   9 C  pz        
+     5     -0.256498   1 C  pz               41      0.256475   5 C  pz        
+ 
+ Vector   45  Occ=0.000000D+00  E= 4.213065D-01
+              MO Center=  1.7D-05, -3.9D-04, -3.6D-06, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.605343   1 C  px               43     -2.605546   5 C  px        
+    62     -2.355516   7 C  py               80      2.355308   9 C  py        
+    15      2.321456   2 N  s                51      2.321662   6 N  s         
+    69     -2.324955   8 N  s                87     -2.324312  10 N  s         
+    25      1.949419   3 C  px               34     -1.949106   4 C  px        
+ 
+ Vector   46  Occ=0.000000D+00  E= 4.906816D-01
+              MO Center= -4.4D-05,  2.1D-05, -6.4D-06, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.760006   1 C  px               43      2.759036   5 C  px        
+    62      2.544233   7 C  py               80      2.545031   9 C  py        
+    15      2.155913   2 N  s                51     -2.155331   6 N  s         
+    69      2.159454   8 N  s                87     -2.160118  10 N  s         
+    25      1.936555   3 C  px               34      1.935387   4 C  px        
+ 
+ Vector   47  Occ=0.000000D+00  E= 5.066615D-01
+              MO Center=  1.9D-04, -2.0D-04, -4.7D-06, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.011569   3 C  s                33     -5.013394   4 C  s         
+     7     -2.118446   1 C  px               43     -2.119894   5 C  px        
+    62      2.063127   7 C  py               80      2.063147   9 C  py        
+    15     -1.852607   2 N  s                51      1.853507   6 N  s         
+    69      1.849544   8 N  s                87     -1.849440  10 N  s         
+ 
+ Vector   48  Occ=0.000000D+00  E= 5.249945D-01
+              MO Center= -4.7D-05,  4.0D-04, -7.2D-06, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      4.828086   3 C  s                33      4.825887   4 C  s         
+     7     -2.817890   1 C  px               43      2.817463   5 C  px        
+    62     -2.270218   7 C  py               80      2.271069   9 C  py        
+    15     -2.237701   2 N  s                51     -2.237288   6 N  s         
+    69     -2.233384   8 N  s                87     -2.233809  10 N  s         
+ 
+ Vector   49  Occ=0.000000D+00  E= 6.044990D-01
+              MO Center= -6.8D-05,  1.3D-04, -3.0D-06, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      5.416121   3 C  px               34     -5.414599   4 C  px        
+     7      4.405104   1 C  px               43     -4.403929   5 C  px        
+    62     -4.163635   7 C  py               80      4.164857   9 C  py        
+    26      3.125739   3 C  py               35     -3.125790   4 C  py        
+     6      2.549850   1 C  s                15      2.539449   2 N  s         
+ 
+ Vector   50  Occ=0.000000D+00  E= 6.106850D-01
+              MO Center=  4.4D-05, -7.1D-05, -3.5D-06, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.430676   1 C  pz               41      0.430684   5 C  pz        
+    59      0.430668   7 C  pz               77      0.430653   9 C  pz        
+     9     -0.408460   1 C  pz               45     -0.408458   5 C  pz        
+    63     -0.408502   7 C  pz               81     -0.408483   9 C  pz        
+    23      0.383952   3 C  pz               32      0.383965   4 C  pz        
+ 
+ Vector   51  Occ=0.000000D+00  E= 6.185993D-01
+              MO Center=  8.8D-05, -3.3D-04, -3.0D-06, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      3.506900   3 C  py               35      3.507948   4 C  py        
+     7     -2.964906   1 C  px               43     -2.965878   5 C  px        
+    62      2.292109   7 C  py               80      2.290328   9 C  py        
+    15     -2.097539   2 N  s                51      2.098335   6 N  s         
+    69      2.099367   8 N  s                87     -2.097285  10 N  s         
+ 
+ Vector   52  Occ=0.000000D+00  E= 6.414901D-01
+              MO Center= -1.8D-05, -8.1D-05, -4.8D-06, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    62      0.716684   7 C  py               80     -0.716256   9 C  py        
+    24     -0.649652   3 C  s                33     -0.649982   4 C  s         
+    15      0.580786   2 N  s                51      0.580766   6 N  s         
+    69      0.582081   8 N  s                87      0.581640  10 N  s         
+     7      0.550240   1 C  px               43     -0.550234   5 C  px        
+ 
+ Vector   53  Occ=0.000000D+00  E= 6.771050D-01
+              MO Center=  1.5D-05, -3.6D-05, -7.5D-06, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.564092   1 C  pz               45     -0.564087   5 C  pz        
+    63     -0.563511   7 C  pz               81      0.563459   9 C  pz        
+     5     -0.471103   1 C  pz               41      0.471098   5 C  pz        
+    59      0.470593   7 C  pz               77     -0.470564   9 C  pz        
+    23     -0.229356   3 C  pz               32      0.229301   4 C  pz        
+ 
+ Vector   54  Occ=0.000000D+00  E= 6.818562D-01
+              MO Center=  5.5D-05, -3.0D-05, -5.4D-06, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.600564   1 C  pz               45     -0.600580   5 C  pz        
+    63      0.601114   7 C  pz               81     -0.601134   9 C  pz        
+     5     -0.496139   1 C  pz               41      0.496143   5 C  pz        
+    59     -0.496585   7 C  pz               77      0.496612   9 C  pz        
+    14     -0.131337   2 N  pz               50      0.131347   6 N  pz        
+ 
+ Vector   55  Occ=0.000000D+00  E= 6.997438D-01
+              MO Center=  1.3D-04, -2.6D-04, -5.0D-06, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    62      1.620587   7 C  py               80      1.620667   9 C  py        
+     7      1.504931   1 C  px               43      1.504349   5 C  px        
+    15      1.245735   2 N  s                51     -1.245514   6 N  s         
+    69      1.244805   8 N  s                87     -1.244782  10 N  s         
+    25      0.873519   3 C  px               34      0.872809   4 C  px        
+ 
+ Vector   56  Occ=0.000000D+00  E= 7.250180D-01
+              MO Center= -1.1D-04,  5.5D-04, -4.9D-06, r^2= 8.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.170076   3 C  s                33     -1.168945   4 C  s         
+     7     -1.059864   1 C  px               43     -1.058654   5 C  px        
+    61      0.961232   7 C  px               79      0.961694   9 C  px        
+    15     -0.915110   2 N  s                51      0.914249   6 N  s         
+    69      0.915815   8 N  s                87     -0.916572  10 N  s         
+ 
+ Vector   57  Occ=0.000000D+00  E= 7.429419D-01
+              MO Center=  7.2D-04, -5.7D-04, -8.0D-06, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.624959   3 C  s                33     -1.625254   4 C  s         
+     7      1.530805   1 C  px               43     -1.531688   5 C  px        
+    62      1.277875   7 C  py               80     -1.277923   9 C  py        
+    15      1.070753   2 N  s                51      1.071645   6 N  s         
+    69      1.071717   8 N  s                87      1.071221  10 N  s         
+ 
+ Vector   58  Occ=0.000000D+00  E= 7.637409D-01
+              MO Center=  4.5D-05,  3.3D-05, -8.2D-06, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.546143   1 C  pz               45      0.546158   5 C  pz        
+    63     -0.546209   7 C  pz               81     -0.546191   9 C  pz        
+     5     -0.429504   1 C  pz               41     -0.429508   5 C  pz        
+    59      0.429530   7 C  pz               77      0.429540   9 C  pz        
+    14     -0.266704   2 N  pz               50     -0.266707   6 N  pz        
+ 
+ Vector   59  Occ=0.000000D+00  E= 7.806686D-01
+              MO Center=  4.5D-04, -7.5D-04, -4.3D-06, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.378103   3 C  px               34     -1.378432   4 C  px        
+     6      1.350000   1 C  s                42      1.350334   5 C  s         
+    60     -1.351259   7 C  s                78     -1.350947   9 C  s         
+    16     -0.865912   2 N  px               52      0.866312   6 N  px        
+    26      0.795998   3 C  py               35     -0.795676   4 C  py        
+ 
+ Vector   60  Occ=0.000000D+00  E= 7.934199D-01
+              MO Center=  5.3D-05,  1.0D-03, -3.9D-06, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.728370   2 N  px               52      0.728276   6 N  px        
+     6     -0.631156   1 C  s                42      0.630813   5 C  s         
+    60     -0.629692   7 C  s                78      0.630450   9 C  s         
+    71      0.605011   8 N  py               89      0.605510  10 N  py        
+    62     -0.588709   7 C  py               80     -0.589532   9 C  py        
+ 
+ Vector   61  Occ=0.000000D+00  E= 7.979244D-01
+              MO Center= -1.7D-03,  1.7D-03, -5.2D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.105634   3 C  s                33      1.104775   4 C  s         
+     7     -0.679576   1 C  px               16      0.680768   2 N  px        
+    43      0.679167   5 C  px               52     -0.679453   6 N  px        
+    71      0.597961   8 N  py               89     -0.598498  10 N  py        
+    62     -0.566294   7 C  py               80      0.567091   9 C  py        
+ 
+ Vector   62  Occ=0.000000D+00  E= 8.115028D-01
+              MO Center=  1.5D-03, -1.5D-03, -4.2D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.703195   3 C  s                33     -1.705281   4 C  s         
+     7     -1.161389   1 C  px               43     -1.163111   5 C  px        
+    26      0.931280   3 C  py               35      0.932075   4 C  py        
+    62      0.901242   7 C  py               80      0.900199   9 C  py        
+    61      0.788646   7 C  px               79      0.788113   9 C  px        
+ 
+ Vector   63  Occ=0.000000D+00  E= 8.158456D-01
+              MO Center=  3.0D-05,  6.8D-05, -4.1D-06, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.849473   3 C  pz               36      0.849594   4 C  pz        
+    23     -0.604236   3 C  pz               32     -0.604280   4 C  pz        
+     9     -0.474895   1 C  pz               45     -0.474897   5 C  pz        
+    63     -0.474891   7 C  pz               81     -0.474817   9 C  pz        
+    14      0.239999   2 N  pz               50      0.239985   6 N  pz        
+ 
+ Vector   64  Occ=0.000000D+00  E= 8.290480D-01
+              MO Center= -9.8D-04,  8.5D-04, -5.8D-06, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.989854   1 C  px               43      0.989084   5 C  px        
+    62      0.762688   7 C  py               80      0.761850   9 C  py        
+    61      0.627333   7 C  px               79      0.627255   9 C  px        
+    15      0.573552   2 N  s                51     -0.573289   6 N  s         
+    69      0.568948   8 N  s                87     -0.568642  10 N  s         
+ 
+ Vector   65  Occ=0.000000D+00  E= 8.555723D-01
+              MO Center= -3.1D-04, -1.2D-03, -4.9D-06, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.599247   1 C  px               43     -0.599864   5 C  px        
+    25      0.571420   3 C  px               34     -0.570151   4 C  px        
+    61     -0.496417   7 C  px               79      0.494504   9 C  px        
+    13     -0.419658   2 N  py               49      0.419827   6 N  py        
+    17      0.416486   2 N  py               53     -0.416673   6 N  py        
+ 
+ Vector   66  Occ=0.000000D+00  E= 8.735930D-01
+              MO Center=  1.3D-04,  3.0D-04, -6.8D-06, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.629423   3 C  s                33     -1.628802   4 C  s         
+    26     -1.226858   3 C  py               35     -1.227285   4 C  py        
+    62      0.849790   7 C  py               80      0.850694   9 C  py        
+     7     -0.778550   1 C  px               43     -0.778360   5 C  px        
+    25      0.709118   3 C  px               34      0.708635   4 C  px        
+ 
+ Vector   67  Occ=0.000000D+00  E= 9.064697D-01
+              MO Center=  5.7D-05, -3.5D-05, -9.9D-06, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.857289   3 C  pz               36     -0.857311   4 C  pz        
+    18     -0.450437   2 N  pz               54      0.450486   6 N  pz        
+    72      0.450513   8 N  pz               90     -0.450525  10 N  pz        
+    23     -0.436444   3 C  pz               32      0.436460   4 C  pz        
+    14      0.415153   2 N  pz               50     -0.415186   6 N  pz        
+ 
+ Vector   68  Occ=0.000000D+00  E= 9.255851D-01
+              MO Center=  5.4D-04, -3.6D-04, -5.2D-06, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.519905   2 N  py               53     -0.520418   6 N  py        
+    70      0.449900   8 N  px               88     -0.449672  10 N  px        
+    13     -0.434335   2 N  py               49      0.434644   6 N  py        
+    26     -0.342907   3 C  py               66     -0.344530   8 N  px        
+    84      0.344342  10 N  px               35      0.341942   4 C  py        
+ 
+ Vector   69  Occ=0.000000D+00  E= 9.344341D-01
+              MO Center=  1.8D-04,  6.8D-04, -3.3D-06, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.688487   2 N  pz               54     -0.688524   6 N  pz        
+    72      0.688037   8 N  pz               90     -0.688404  10 N  pz        
+    14     -0.479124   2 N  pz               50      0.479135   6 N  pz        
+    68     -0.478856   8 N  pz               86      0.479064  10 N  pz        
+     9     -0.452460   1 C  pz               45      0.452517   5 C  pz        
+ 
+ Vector   70  Occ=0.000000D+00  E= 9.685731D-01
+              MO Center= -4.1D-04, -4.7D-04, -5.2D-06, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.728970   2 N  pz               54     -0.728870   6 N  pz        
+    72     -0.728530   8 N  pz               90     -0.728215  10 N  pz        
+     9      0.714812   1 C  pz               45      0.714803   5 C  pz        
+    63      0.714404   7 C  pz               81      0.714082   9 C  pz        
+    27     -0.653777   3 C  pz               36     -0.654218   4 C  pz        
+ 
+ Vector   71  Occ=0.000000D+00  E= 9.761715D-01
+              MO Center= -5.3D-04,  3.9D-04, -4.2D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.979949   3 C  py               35      2.980454   4 C  py        
+    25     -1.717981   3 C  px               34     -1.718858   4 C  px        
+    61      1.258137   7 C  px               79      1.257848   9 C  px        
+     8     -1.078890   1 C  py               44     -1.078561   5 C  py        
+     6     -0.861108   1 C  s                42      0.861826   5 C  s         
+ 
+ Vector   72  Occ=0.000000D+00  E= 9.954257D-01
+              MO Center=  1.8D-04, -4.5D-04, -5.3D-06, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.711884   1 C  pz               18     -0.709203   2 N  pz        
+    45      0.712087   5 C  pz               54     -0.709376   6 N  pz        
+    63     -0.712590   7 C  pz               72      0.709951   8 N  pz        
+    81     -0.712458   9 C  pz               90      0.709749  10 N  pz        
+    14      0.419491   2 N  pz               50      0.419585   6 N  pz        
+ 
+ Vector   73  Occ=0.000000D+00  E= 1.026417D+00
+              MO Center=  1.6D-05, -7.1D-04, -4.5D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.021902   3 C  px               34      1.022707   4 C  px        
+     8     -0.896414   1 C  py               44     -0.896245   5 C  py        
+    62      0.797140   7 C  py               80      0.797498   9 C  py        
+    17      0.744300   2 N  py               53      0.744217   6 N  py        
+    70      0.638688   8 N  px               88      0.638429  10 N  px        
+ 
+ Vector   74  Occ=0.000000D+00  E= 1.056591D+00
+              MO Center=  6.6D-04,  6.6D-04, -5.9D-06, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      3.809621   3 C  s                33      3.808305   4 C  s         
+    26      2.250904   3 C  py               35     -2.252889   4 C  py        
+     6     -1.470496   1 C  s                42     -1.470383   5 C  s         
+    60     -1.464810   7 C  s                78     -1.464212   9 C  s         
+    25     -1.303641   3 C  px               34      1.303870   4 C  px        
+ 
+ Vector   75  Occ=0.000000D+00  E= 1.076986D+00
+              MO Center= -1.5D-04,  2.4D-04, -3.8D-06, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      2.254519   3 C  pz               36     -2.254262   4 C  pz        
+     9     -1.180659   1 C  pz               45      1.180431   5 C  pz        
+    63      1.180912   7 C  pz               81     -1.181115   9 C  pz        
+    18      0.699665   2 N  pz               54     -0.699501   6 N  pz        
+    72     -0.699873   8 N  pz               90      0.700010  10 N  pz        
+ 
+ Vector   76  Occ=0.000000D+00  E= 1.083381D+00
+              MO Center= -3.8D-04,  3.8D-04, -6.0D-06, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.391339   1 C  s                42      1.391197   5 C  s         
+    60     -1.397431   7 C  s                78     -1.397394   9 C  s         
+    25      1.016796   3 C  px               34     -1.017017   4 C  px        
+     7      0.715993   1 C  px               43     -0.716007   5 C  px        
+    62     -0.712287   7 C  py               80      0.711934   9 C  py        
+ 
+ Vector   77  Occ=0.000000D+00  E= 1.131830D+00
+              MO Center= -7.4D-05,  1.9D-04, -5.3D-06, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.910978   3 C  px               34     -1.910105   4 C  px        
+     8     -1.470214   1 C  py               44      1.469723   5 C  py        
+    62     -1.241622   7 C  py               80      1.241805   9 C  py        
+    60     -1.192488   7 C  s                78     -1.193823   9 C  s         
+     6      1.181712   1 C  s                42      1.180957   5 C  s         
+ 
+ Vector   78  Occ=0.000000D+00  E= 1.155665D+00
+              MO Center=  1.2D-03,  3.4D-04, -6.0D-06, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.167827   3 C  px               34      1.173278   4 C  px        
+    42     -1.062495   5 C  s                 6      1.054267   1 C  s         
+    60      1.041134   7 C  s                78     -1.045770   9 C  s         
+    26      0.652376   3 C  py               35      0.648498   4 C  py        
+    21     -0.576642   3 C  px               30     -0.577117   4 C  px        
+ 
+ Vector   79  Occ=0.000000D+00  E= 1.161566D+00
+              MO Center=  2.7D-03, -8.1D-03, -6.6D-06, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.101116   3 C  s                33      5.081878   4 C  s         
+     6     -2.030325   1 C  s                42     -2.039565   5 C  s         
+    60     -2.035891   7 C  s                78     -2.020669   9 C  s         
+     7     -1.614702   1 C  px               43      1.615410   5 C  px        
+    20     -1.473825   3 C  s                29     -1.476802   4 C  s         
+ 
+ Vector   80  Occ=0.000000D+00  E= 1.165543D+00
+              MO Center= -3.2D-03,  6.1D-03, -2.4D-06, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.934563   3 C  py               35      2.919972   4 C  py        
+    33      1.765352   4 C  s                24     -1.707404   3 C  s         
+    25     -1.684969   3 C  px               34     -1.675199   4 C  px        
+    78     -1.166204   9 C  s                 6     -1.151806   1 C  s         
+    60      1.143761   7 C  s                42      1.128417   5 C  s         
+ 
+ Vector   81  Occ=0.000000D+00  E= 1.196808D+00
+              MO Center= -8.5D-04,  1.1D-03, -6.0D-06, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.578042   3 C  s                33      1.576984   4 C  s         
+    62     -1.188533   7 C  py               80      1.188518   9 C  py        
+     7     -1.129373   1 C  px               43      1.129494   5 C  px        
+    15     -0.778544   2 N  s                51     -0.778007   6 N  s         
+    69     -0.777841   8 N  s                87     -0.777877  10 N  s         
+ 
+ Vector   82  Occ=0.000000D+00  E= 1.322576D+00
+              MO Center=  8.7D-04,  3.5D-04, -9.2D-06, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.582687   3 C  s                33     -5.583361   4 C  s         
+    26     -5.179432   3 C  py               35     -5.180286   4 C  py        
+    25      2.984001   3 C  px               34      2.982338   4 C  px        
+    20     -1.360268   3 C  s                29      1.360719   4 C  s         
+    60     -1.317675   7 C  s                78      1.319006   9 C  s         
+ 
+ Vector   83  Occ=0.000000D+00  E= 1.361755D+00
+              MO Center= -7.5D-04, -5.6D-04, -3.9D-06, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.691663   3 C  px               34     -1.695840   4 C  px        
+    26      0.982839   3 C  py               35     -0.976356   4 C  py        
+     2      0.716707   1 C  s                38      0.716408   5 C  s         
+    56     -0.716034   7 C  s                74     -0.715745   9 C  s         
+     7     -0.479348   1 C  px               43      0.478574   5 C  px        
+ 
+ Vector   84  Occ=0.000000D+00  E= 1.486703D+00
+              MO Center=  1.7D-04, -2.6D-04, -7.2D-06, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.528779   1 C  s                42     -3.529825   5 C  s         
+    60      3.526518   7 C  s                78     -3.525008   9 C  s         
+    25      2.568979   3 C  px               34      2.570384   4 C  px        
+     7      2.092154   1 C  px               43      2.092801   5 C  px        
+    62      1.883929   7 C  py               80      1.883019   9 C  py        
+ 
+ Vector   85  Occ=0.000000D+00  E= 1.619254D+00
+              MO Center= -3.2D-04,  2.2D-04, -6.5D-06, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      7.746812   3 C  s                33     -7.748969   4 C  s         
+     6     -3.838021   1 C  s                42      3.834229   5 C  s         
+    60      3.836420   7 C  s                78     -3.834101   9 C  s         
+     7     -2.169306   1 C  px               43     -2.168320   5 C  px        
+    62      2.064041   7 C  py               80      2.059636   9 C  py        
+ 
+ Vector   86  Occ=0.000000D+00  E= 1.687603D+00
+              MO Center=  1.6D-04,  3.1D-04, -9.9D-06, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25     11.734515   3 C  px               34    -11.733263   4 C  px        
+     6      8.460108   1 C  s                42      8.459882   5 C  s         
+    60     -8.469051   7 C  s                78     -8.470820   9 C  s         
+    26      6.774114   3 C  py               35     -6.774650   4 C  py        
+     7      5.242927   1 C  px               43     -5.243892   5 C  px        
+ 
+ Vector   87  Occ=0.000000D+00  E= 1.766569D+00
+              MO Center=  1.6D-04, -2.6D-04, -4.3D-06, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.960559   2 N  s                51      4.960963   6 N  s         
+    69      4.966038   8 N  s                87      4.966018  10 N  s         
+    24     -4.283391   3 C  s                33     -4.277148   4 C  s         
+     7      3.830553   1 C  px               43     -3.830044   5 C  px        
+    62      3.397474   7 C  py               80     -3.399441   9 C  py        
+ 
+ Vector   88  Occ=0.000000D+00  E= 1.889005D+00
+              MO Center=  5.6D-04, -1.1D-03, -4.9D-06, r^2= 9.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      5.740193   1 C  px               15      5.716955   2 N  s         
+    43      5.741345   5 C  px               51     -5.720047   6 N  s         
+    69      5.698604   8 N  s                87     -5.695109  10 N  s         
+    62      5.225374   7 C  py               80      5.224547   9 C  py        
+    25      3.300885   3 C  px               34      3.297685   4 C  px        
+ 
+ Vector   89  Occ=0.000000D+00  E= 1.972316D+00
+              MO Center=  4.0D-04,  1.7D-05, -4.9D-06, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      8.823974   3 C  s                33     -8.825992   4 C  s         
+     7     -6.914312   1 C  px               43     -6.917251   5 C  px        
+    15     -6.526876   2 N  s                51      6.528875   6 N  s         
+    69      6.548255   8 N  s                87     -6.548614  10 N  s         
+    62      5.987986   7 C  py               80      5.989710   9 C  py        
+ 
+ Vector   90  Occ=0.000000D+00  E= 1.983849D+00
+              MO Center= -9.9D-04,  9.2D-04, -4.5D-06, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      7.634950   1 C  px               43     -7.628858   5 C  px        
+    25      7.165422   3 C  px               34     -7.159247   4 C  px        
+    62     -6.851506   7 C  py               80      6.855976   9 C  py        
+    15      6.741576   2 N  s                51      6.735828   6 N  s         
+    69     -6.735914   8 N  s                87     -6.739184  10 N  s         
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.998  0.999  0.998  1.000  1.000  1.000  1.000  0.996  0.995  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.999  0.999  0.998
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     30     28     29
+ overlap   0.999  0.998  0.993  0.998  1.000  0.993  0.999  0.999  0.998  0.998
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     37     36     38     39     40
+ overlap   1.000  0.998  0.998  1.000  1.000  0.999  1.000  0.999  1.000  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     42     43     44     45     46     47     48     49     50
+ overlap   1.000  0.999  1.000  0.997  1.000  1.000  0.999  1.000  1.000  0.999
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     55     56     57     58     59     60
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.999  1.000  1.000
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     63     62     64     65     66     67     68     69     70
+ overlap   1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     72     73     74     75     76     77     78     79     80
+ overlap   1.000  1.000  1.000  1.000  0.999  1.000  1.000  1.000  0.998  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     87     88     89     90
+ overlap   0.999  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7595 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =  -0.00000059 y =  -0.00000731 z =  -0.00000985
+
+ moments of inertia (a.u.)
+ ------------------
+        1268.663560520476          31.957982696149           0.008152599222
+          31.957982696149        1231.363876404571          -0.075071755988
+           0.008152599222          -0.075071755988        2500.027427946679
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -1.000000    -33.000000    -32.000000     64.000000
+ 
+     1   1 0 0     -0.000099     -0.000024     -0.000037     -0.000037
+     1   0 1 0     -0.000321      0.000079      0.000069     -0.000468
+     1   0 0 1      0.000007      0.000324      0.000314     -0.000630
+ 
+     2   2 0 0    -68.134624   -347.070259   -336.643086    615.578721
+     2   1 1 0     -2.795699      6.582318      6.605186    -15.983204
+     2   1 0 1     -0.000049      0.002036      0.001991     -0.004076
+     2   0 2 0    -64.914228   -354.781260   -344.366366    634.233398
+     2   0 1 1     -0.001379     -0.019710     -0.019199      0.037530
+     2   0 0 2    -41.429296    -21.536584    -19.892714      0.000002
+ 
+
+ Parallel integral file used      87 records with       0 large values
+
+
+ Task  times  cpu:        6.7s     wall:        6.7s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                           NWChem Real-Time TDDFT Module
+                           -----------------------------
+ 
+ 
+                             Tetracyanoethylene anion
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                       user specified              5        9   3s2p
+ N                       user specified              5        9   3s2p
+
+
+
+  The DFT is already converged 
+
+         Total DFT energy =   -447.487472125552
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :    10
+          No. of electrons :    65
+           Alpha electrons :    33
+            Beta electrons :    32
+          Charge           :    -1
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    90
+                     number of shells:    50
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49          11.0       434
+          N                   0.65       49          13.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   490
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  
+ ***********************
+ * Open-shell RT-TDDFT *
+ ***********************
+  
+  
+  
+ Geometry               Atoms      Basis func.   Nuc. charge          Nuc. dip. 
+ mom.
+ -------------------------------------------------------------------------------
+ ----------
+ *system              10 (100% )    90 (100% )     64.00       -0.00     -0.00     -0.00
+ 
+=============== Geometry Initialization ===============
+  Active geometry: "system"
+  No linear dependencies
+  Number of atomic orbitals    = 90
+  Number of molecular orbitals = 90
+=======================================================
+ 
+ 
+ 
+             System parameters
+             -----------------
+     No. atoms              : 10
+     Wavefunction type      : spin polarized
+     No. alpha electrons    : 33
+     No. beta electrons     : 32
+     Total no. electrons    : 65
+     System charge          : -1
+ 
+ 
+               2e integrals
+               ------------
+     tol2e for real part of Fock matrix:  1.0000E-08
+     tol2e for imag part of Fock matrix:  1.0000E-10
+ 
+ 
+                    Propagation parameters
+                    ----------------------
+     End time (tmax)       :  5.0000E+00 au =  1.2094E-01 fs
+     Time step (dt)        :  2.0000E-01 au =  4.8378E-03 fs
+     No. time steps (nt)   : 25
+     Progagation method    : 2nd order Magnus w/ self-consistent interpolation
+     Exponentiation method : Adaptive contractive power series
+ 
+ 
+                        Tolerances
+                        ----------
+     Zero / comparison / check tolerance  :  1.0000E-08
+     Series convergence tolerance         :  1.0000E-10
+     Interpolation convergence tolerance  :  1.0000E-07
+     Reqd no. zero terms in series        : 3
+     Reqd no. zero terms in interpolation : 1
+ 
+ 
+                Output and checking parameters
+                ------------------------------
+     Quantites to print : messages, dipole, field, energy, <S^2>
+     No. print points   : 25 (once every 1 time steps)
+     No. checks         : 25 (once every 1 time steps)
+     No. restart points : None
+     Checking level     : 3 (full--not implemented yet)
+     Profiling          : No
+ 
+ 
+ Dipole and quadrupole matrices
+ ------------------------------
+     Center of mass = (-5.9197E-07, -7.3102E-06, -9.8512E-06)
+     norm[D_x]  =  5.5687E+00
+     norm[D_y]  =  5.4979E+00
+     norm[D_z]  =  1.2173E+00
+     norm[Q_xx] =  3.4547E+01
+     norm[Q_xy] =  8.8848E+00
+     norm[Q_xz] =  6.0467E+00
+     norm[Q_yy] =  3.3765E+01
+     norm[Q_yz] =  5.9699E+00
+     norm[Q_zz] =  4.4454E+00
+ 
+ 
+         Applied fields
+         --------------
+ 
+               "ka"
+     Type            : delta
+     Polarization    : z
+     Field maximum   :  1.0000E-03 au =  5.1421E-01 V/nm
+ 
+               "kb"
+     Type            : delta
+     Polarization    : z
+     Field maximum   : -1.0000E-03 au = -5.1421E-01 V/nm
+ 
+ 
+        Excitation rules
+        ----------------
+     Excite geometry "system" with "ka"
+     Excite geometry "system" with "kb"
+ 
+ 
+                              Open shell propagation
+                              ----------------------
+ 
+ 
+ Initial state: Imported open shell MO eigenvectors
+ --------------------------------------------------
+ 
+****************************** WARNING ****************************** 
+  Starting movecs not specified--trying SCF output: 
+   ./tcne.movecs 
+********************************************************************* 
+ 
+ 
+   Vector      Occupation     Eigenvalue [au]
+ --------------------------------------------
+         1        1.00       -1.42176035E+01
+         2        1.00       -1.42175904E+01
+         3        1.00       -1.42175805E+01
+         4        1.00       -1.42175506E+01
+         5        1.00       -1.01248957E+01
+         6        1.00       -1.01246298E+01
+         7        1.00       -1.01083257E+01
+         8        1.00       -1.01083010E+01
+         9        1.00       -1.01082917E+01
+        10        1.00       -1.01082059E+01
+        11        1.00       -8.10745349E-01
+        12        1.00       -8.02235965E-01
+        13        1.00       -7.98062421E-01
+        14        1.00       -7.95981014E-01
+        15        1.00       -7.14472874E-01
+        16        1.00       -6.17753499E-01
+        17        1.00       -4.89335855E-01
+        18        1.00       -4.11965403E-01
+        19        1.00       -4.11028817E-01
+        20        1.00       -3.03817091E-01
+        21        1.00       -2.56834943E-01
+        22        1.00       -2.43432278E-01
+        23        1.00       -2.39607356E-01
+        24        1.00       -2.38226632E-01
+        25        1.00       -2.31811419E-01
+        26        1.00       -2.27183541E-01
+        27        1.00       -2.25888164E-01
+        28        1.00       -2.21294452E-01
+        29        1.00       -2.14720837E-01
+        30        1.00       -2.13546045E-01
+        31        1.00       -2.03003569E-01
+        32        1.00       -1.44131815E-01
+        33        1.00       -4.13445354E-02
+        34        0.00        1.25662752E-01
+        35        0.00        1.27507660E-01
+        36        0.00        1.55711512E-01
+        37        0.00        1.63868521E-01
+        38        0.00        1.73719191E-01
+        39        0.00        2.14953374E-01
+        40        0.00        2.27021502E-01
+        41        0.00        2.91651583E-01
+        42        0.00        3.04032012E-01
+        43        0.00        3.09114471E-01
+        44        0.00        3.16242117E-01
+        45        0.00        4.19110958E-01
+        46        0.00        4.90712260E-01
+        47        0.00        4.95907673E-01
+        48        0.00        5.19937339E-01
+        49        0.00        6.01650656E-01
+        50        0.00        6.05836836E-01
+        51        0.00        6.14054702E-01
+        52        0.00        6.42292304E-01
+        53        0.00        6.75313434E-01
+        54        0.00        6.83141130E-01
+        55        0.00        6.99513061E-01
+        56        0.00        7.24781286E-01
+        57        0.00        7.40441364E-01
+        58        0.00        7.61371893E-01
+        59        0.00        7.79152746E-01
+        60        0.00        7.92243797E-01
+        61        0.00        7.96785735E-01
+        62        0.00        8.02653886E-01
+        63        0.00        8.10611475E-01
+        64        0.00        8.26645443E-01
+        65        0.00        8.53412578E-01
+        66        0.00        8.68739461E-01
+        67        0.00        8.90155028E-01
+        68        0.00        9.22416126E-01
+        69        0.00        9.22973465E-01
+        70        0.00        9.58267709E-01
+        71        0.00        9.72733047E-01
+        72        0.00        9.87230362E-01
+        73        0.00        1.02469619E+00
+        74        0.00        1.05216086E+00
+        75        0.00        1.06378519E+00
+        76        0.00        1.08127370E+00
+        77        0.00        1.13208482E+00
+        78        0.00        1.15296007E+00
+        79        0.00        1.15498549E+00
+        80        0.00        1.16126970E+00
+        81        0.00        1.19461843E+00
+        82        0.00        1.31434177E+00
+        83        0.00        1.35746834E+00
+        84        0.00        1.48499117E+00
+        85        0.00        1.61332647E+00
+        86        0.00        1.68484029E+00
+        87        0.00        1.76183478E+00
+        88        0.00        1.88445013E+00
+        89        0.00        1.96816720E+00
+        90        0.00        1.97965373E+00
+ 
+ 
+   Vector      Occupation     Eigenvalue [au]
+ --------------------------------------------
+         1        1.00       -1.42143125E+01
+         2        1.00       -1.42143009E+01
+         3        1.00       -1.42142900E+01
+         4        1.00       -1.42142589E+01
+         5        1.00       -1.01202171E+01
+         6        1.00       -1.01199116E+01
+         7        1.00       -1.01094712E+01
+         8        1.00       -1.01094462E+01
+         9        1.00       -1.01094348E+01
+        10        1.00       -1.01093485E+01
+        11        1.00       -8.05604799E-01
+        12        1.00       -7.97458133E-01
+        13        1.00       -7.93370052E-01
+        14        1.00       -7.91151251E-01
+        15        1.00       -7.03048015E-01
+        16        1.00       -6.06494224E-01
+        17        1.00       -4.86225233E-01
+        18        1.00       -4.08793478E-01
+        19        1.00       -4.08395247E-01
+        20        1.00       -2.86183320E-01
+        21        1.00       -2.43219412E-01
+        22        1.00       -2.38629836E-01
+        23        1.00       -2.34123887E-01
+        24        1.00       -2.33137923E-01
+        25        1.00       -2.26433843E-01
+        26        1.00       -2.25344932E-01
+        27        1.00       -2.15468084E-01
+        28        1.00       -2.12519627E-01
+        29        1.00       -2.10780897E-01
+        30        1.00       -2.09779656E-01
+        31        1.00       -2.00773496E-01
+        32        1.00       -1.13186714E-01
+        33        0.00        3.08439989E-02
+        34        0.00        1.28843668E-01
+        35        0.00        1.30206590E-01
+        36        0.00        1.64861274E-01
+        37        0.00        1.67767084E-01
+        38        0.00        1.86294277E-01
+        39        0.00        2.15290373E-01
+        40        0.00        2.39619606E-01
+        41        0.00        2.95327497E-01
+        42        0.00        3.09720273E-01
+        43        0.00        3.11094362E-01
+        44        0.00        3.41525136E-01
+        45        0.00        4.21306483E-01
+        46        0.00        4.90681574E-01
+        47        0.00        5.06661480E-01
+        48        0.00        5.24994492E-01
+        49        0.00        6.04499026E-01
+        50        0.00        6.10684966E-01
+        51        0.00        6.18599311E-01
+        52        0.00        6.41490088E-01
+        53        0.00        6.77104958E-01
+        54        0.00        6.81856180E-01
+        55        0.00        6.99743826E-01
+        56        0.00        7.25017983E-01
+        57        0.00        7.42941887E-01
+        58        0.00        7.63740947E-01
+        59        0.00        7.80668624E-01
+        60        0.00        7.93419893E-01
+        61        0.00        7.97924429E-01
+        62        0.00        8.11502820E-01
+        63        0.00        8.15845567E-01
+        64        0.00        8.29047974E-01
+        65        0.00        8.55572347E-01
+        66        0.00        8.73592972E-01
+        67        0.00        9.06469683E-01
+        68        0.00        9.25585080E-01
+        69        0.00        9.34434142E-01
+        70        0.00        9.68573101E-01
+        71        0.00        9.76171513E-01
+        72        0.00        9.95425744E-01
+        73        0.00        1.02641742E+00
+        74        0.00        1.05659090E+00
+        75        0.00        1.07698624E+00
+        76        0.00        1.08338134E+00
+        77        0.00        1.13183018E+00
+        78        0.00        1.15566495E+00
+        79        0.00        1.16156558E+00
+        80        0.00        1.16554292E+00
+        81        0.00        1.19680839E+00
+        82        0.00        1.32257557E+00
+        83        0.00        1.36175536E+00
+        84        0.00        1.48670297E+00
+        85        0.00        1.61925429E+00
+        86        0.00        1.68760327E+00
+        87        0.00        1.76656930E+00
+        88        0.00        1.88900470E+00
+        89        0.00        1.97231560E+00
+        90        0.00        1.98384924E+00
+ 
+
+ Integral file          = ./tcne.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =    133        Max. records in file   =  58793
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 5.337D+05 #integrals = 4.269D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     1  moved=     2  time=   0.0
+
+
+ Grid_pts file          = ./tcne.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     40        Max. recs in file   =    313540
+
+<rt_tddft>:      0.00000        ### Propagation started ###
+<rt_tddft>:      0.00000        ### Checks passed ###
+<rt_tddft>:      0.00000   3.721695025761E+002     # Enuc
+<rt_tddft>:      0.00000  -1.351704836019E+003     # Ecore
+<rt_tddft>:      0.00000   5.922067433478E+002     # Ecoul
+<rt_tddft>:      0.00000  -6.015888192777E+001     # Exc(1)
+<rt_tddft>:      0.00000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.00000  -4.474874720233E+002     # Etot
+<rt_tddft>:      0.00000   9.094947017729E-013     # Eadded
+<rt_tddft>:      0.00000   7.595146882667E-001     # <S^2>
+<rt_tddft>:      0.00000  -6.156579581251E-005  -3.896217538024E-004  -3.064719960983E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      0.00000  -7.475402807522E-005  -3.991993212757E-004  -3.168585293220E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      0.00000  -9.892214659679E-005  -3.206225641446E-004   7.157653409520E-006     # Dipole moment [system] (total spin)
+<rt_tddft>:      0.00000   0.000000000000E+000   0.000000000000E+000   1.000000000000E-003     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      0.00000   0.000000000000E+000   0.000000000000E+000  -1.000000000000E-003     # Applied E-field [system] (beta spin)
+<rt_tddft>:      0.00000   4.036859735379E-011     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      0.00000   4.006506237886E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      0.00000                     2     # Magnus total interpolations
+<rt_tddft>:      0.20000        ### Checks passed ###
+<rt_tddft>:      0.20000        ### Estimated time remaining: 1 minute(s) 5 second(s) ###
+<rt_tddft>:      0.20000   3.721695025761E+002     # Enuc
+<rt_tddft>:      0.20000  -1.351704840200E+003     # Ecore
+<rt_tddft>:      0.20000   5.922067491546E+002     # Ecoul
+<rt_tddft>:      0.20000  -6.015888343925E+001     # Exc(1)
+<rt_tddft>:      0.20000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.20000  -4.474874719082E+002     # Etot
+<rt_tddft>:      0.20000   1.151107653641E-007     # Eadded
+<rt_tddft>:      0.20000   7.595148003243E-001     # <S^2>
+<rt_tddft>:      0.20000  -6.066248713132E-005  -3.883624492849E-004  -1.872063091806E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      0.20000  -7.381220699720E-005  -3.979289775717E-004  -4.277812779573E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      0.20000  -9.707701677364E-005  -3.180929159310E-004   1.550059169198E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      0.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      0.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      0.20000   1.698696738828E-011     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      0.20000   1.534872229314E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      0.20000                     2     # Magnus total interpolations
+<rt_tddft>:      0.40000        ### Checks passed ###
+<rt_tddft>:      0.40000        ### Estimated time remaining: 50 second(s) ###
+<rt_tddft>:      0.40000   3.721695025761E+002     # Enuc
+<rt_tddft>:      0.40000  -1.351704850553E+003     # Ecore
+<rt_tddft>:      0.40000   5.922067616641E+002     # Ecoul
+<rt_tddft>:      0.40000  -6.015888559530E+001     # Exc(1)
+<rt_tddft>:      0.40000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.40000  -4.474874719081E+002     # Etot
+<rt_tddft>:      0.40000   1.151379365183E-007     # Eadded
+<rt_tddft>:      0.40000   7.595147875480E-001     # <S^2>
+<rt_tddft>:      0.40000  -5.825089247047E-005  -3.849625629400E-004   8.551929973300E-007     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      0.40000  -7.128531354361E-005  -3.944939259712E-004  -5.971060913154E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      0.40000  -9.213852867695E-005  -3.112579779803E-004   3.423728051172E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      0.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      0.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      0.40000   8.644085447429E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      0.40000   1.175981534374E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      0.40000                     2     # Magnus total interpolations
+<rt_tddft>:      0.60000        ### Checks passed ###
+<rt_tddft>:      0.60000        ### Estimated time remaining: 44 second(s) ###
+<rt_tddft>:      0.60000   3.721695025761E+002     # Enuc
+<rt_tddft>:      0.60000  -1.351704867087E+003     # Ecore
+<rt_tddft>:      0.60000   5.922067829308E+002     # Ecoul
+<rt_tddft>:      0.60000  -6.015889032781E+001     # Exc(1)
+<rt_tddft>:      0.60000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.60000  -4.474874719081E+002     # Etot
+<rt_tddft>:      0.60000   1.151333890448E-007     # Eadded
+<rt_tddft>:      0.60000   7.595147684589E-001     # <S^2>
+<rt_tddft>:      0.60000  -5.443221862045E-005  -3.795578486727E-004   1.925064182487E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      0.60000  -6.728070565920E-005  -3.890339100012E-004  -7.736648000047E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      0.60000  -8.431524700647E-005  -3.003932477696E-004   4.932979707376E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      0.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      0.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      0.60000   1.740385613402E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      0.60000   1.127653526112E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      0.60000                     2     # Magnus total interpolations
+<rt_tddft>:      0.80000        ### Checks passed ###
+<rt_tddft>:      0.80000        ### Estimated time remaining: 40 second(s) ###
+<rt_tddft>:      0.80000   3.721695025761E+002     # Enuc
+<rt_tddft>:      0.80000  -1.351704884559E+003     # Ecore
+<rt_tddft>:      0.80000   5.922068045281E+002     # Ecoul
+<rt_tddft>:      0.80000  -6.015889445320E+001     # Exc(1)
+<rt_tddft>:      0.80000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      0.80000  -4.474874719081E+002     # Etot
+<rt_tddft>:      0.80000   1.151317974291E-007     # Eadded
+<rt_tddft>:      0.80000   7.595147378189E-001     # <S^2>
+<rt_tddft>:      0.80000  -4.963338538921E-005  -3.728220098802E-004   3.772502523845E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      0.80000  -6.223948852302E-005  -3.822371739162E-004  -9.466938874026E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      0.80000  -7.447519661774E-005  -2.868606728885E-004   6.104454381174E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      0.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      0.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      0.80000   8.245071292379E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      0.80000   5.125233570880E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      0.80000                     2     # Magnus total interpolations
+<rt_tddft>:      1.00000        ### Checks passed ###
+<rt_tddft>:      1.00000        ### Estimated time remaining: 37 second(s) ###
+<rt_tddft>:      1.00000   3.721695025761E+002     # Enuc
+<rt_tddft>:      1.00000  -1.351704902468E+003     # Ecore
+<rt_tddft>:      1.00000   5.922068278339E+002     # Ecoul
+<rt_tddft>:      1.00000  -6.015889985021E+001     # Exc(1)
+<rt_tddft>:      1.00000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      1.00000  -4.474874719081E+002     # Etot
+<rt_tddft>:      1.00000   1.151278183897E-007     # Eadded
+<rt_tddft>:      1.00000   7.595146924910E-001     # <S^2>
+<rt_tddft>:      1.00000  -4.424425028837E-005  -3.652407615879E-004   5.161211073927E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      1.00000  -5.656635978646E-005  -3.746047421291E-004  -1.078277134292E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      1.00000  -6.341293273060E-005  -2.716469928199E-004   6.833215193089E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      1.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      1.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      1.00000   1.403821503487E-011     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      1.00000   1.495359391868E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      1.00000                     2     # Magnus total interpolations
+<rt_tddft>:      1.20000        ### Checks passed ###
+<rt_tddft>:      1.20000        ### Estimated time remaining: 34 second(s) ###
+<rt_tddft>:      1.20000   3.721695025761E+002     # Enuc
+<rt_tddft>:      1.20000  -1.351704915785E+003     # Ecore
+<rt_tddft>:      1.20000   5.922068448471E+002     # Ecoul
+<rt_tddft>:      1.20000  -6.015890354682E+001     # Exc(1)
+<rt_tddft>:      1.20000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      1.20000  -4.474874719081E+002     # Etot
+<rt_tddft>:      1.20000   1.151240667241E-007     # Eadded
+<rt_tddft>:      1.20000   7.595146321749E-001     # <S^2>
+<rt_tddft>:      1.20000  -3.873007719513E-005  -3.574946103910E-004   6.173059987524E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      1.20000  -5.074338350219E-005  -3.668360451696E-004  -1.176434700735E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      1.20000  -5.207578336375E-005  -2.561321446652E-004   7.135947684683E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      1.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      1.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      1.20000   1.886246714378E-011     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      1.20000   1.588595921476E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      1.20000                     2     # Magnus total interpolations
+<rt_tddft>:      1.40000        ### Checks passed ###
+<rt_tddft>:      1.40000        ### Estimated time remaining: 32 second(s) ###
+<rt_tddft>:      1.40000   3.721695025761E+002     # Enuc
+<rt_tddft>:      1.40000  -1.351704923959E+003     # Ecore
+<rt_tddft>:      1.40000   5.922068563333E+002     # Ecoul
+<rt_tddft>:      1.40000  -6.015890685832E+001     # Exc(1)
+<rt_tddft>:      1.40000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      1.40000  -4.474874719081E+002     # Etot
+<rt_tddft>:      1.40000   1.151238393504E-007     # Eadded
+<rt_tddft>:      1.40000   7.595145549464E-001     # <S^2>
+<rt_tddft>:      1.40000  -3.327920767582E-005  -3.498989090591E-004   7.194157172512E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      1.40000  -4.497641084633E-005  -3.592619015933E-004  -1.282272244719E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      1.40000  -4.085794117792E-005  -2.409622997366E-004   6.763165136193E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      1.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      1.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      1.40000   1.915800851293E-011     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      1.40000   1.993205600570E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      1.40000                     2     # Magnus total interpolations
+<rt_tddft>:      1.60000        ### Checks passed ###
+<rt_tddft>:      1.60000        ### Estimated time remaining: 30 second(s) ###
+<rt_tddft>:      1.60000   3.721695025761E+002     # Enuc
+<rt_tddft>:      1.60000  -1.351704925610E+003     # Ecore
+<rt_tddft>:      1.60000   5.922068594929E+002     # Ecoul
+<rt_tddft>:      1.60000  -6.015890836711E+001     # Exc(1)
+<rt_tddft>:      1.60000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      1.60000  -4.474874719081E+002     # Etot
+<rt_tddft>:      1.60000   1.151172455138E-007     # Eadded
+<rt_tddft>:      1.60000   7.595144610000E-001     # <S^2>
+<rt_tddft>:      1.60000  -2.828830573343E-005  -3.429686267111E-004   7.485459404765E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      1.60000  -3.967600428290E-005  -3.524107444477E-004  -1.319579528716E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      1.60000  -3.056663267920E-005  -2.271808602483E-004   5.945459059018E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      1.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      1.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      1.60000   1.888977863018E-011     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      1.60000   1.716937703122E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      1.60000                     2     # Magnus total interpolations
+<rt_tddft>:      1.80000        ### Checks passed ###
+<rt_tddft>:      1.80000        ### Estimated time remaining: 28 second(s) ###
+<rt_tddft>:      1.80000   3.721695025761E+002     # Enuc
+<rt_tddft>:      1.80000  -1.351704920823E+003     # Ecore
+<rt_tddft>:      1.80000   5.922068552180E+002     # Ecoul
+<rt_tddft>:      1.80000  -6.015890887941E+001     # Exc(1)
+<rt_tddft>:      1.80000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      1.80000  -4.474874719081E+002     # Etot
+<rt_tddft>:      1.80000   1.151174728875E-007     # Eadded
+<rt_tddft>:      1.80000   7.595143538348E-001     # <S^2>
+<rt_tddft>:      1.80000  -2.363774961545E-005  -3.365416435157E-004   7.598515542922E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      1.80000  -3.473373431184E-005  -3.461307626704E-004  -1.342832683366E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      1.80000  -2.097380661858E-005  -2.144738952374E-004   4.750704975601E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      1.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      1.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      1.80000   1.267330684840E-011     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      1.80000   1.310440644886E-011     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      1.80000                     2     # Magnus total interpolations
+<rt_tddft>:      2.00000        ### Checks passed ###
+<rt_tddft>:      2.00000        ### Estimated time remaining: 26 second(s) ###
+<rt_tddft>:      2.00000   3.721695025761E+002     # Enuc
+<rt_tddft>:      2.00000  -1.351704910823E+003     # Ecore
+<rt_tddft>:      2.00000   5.922068442485E+002     # Ecoul
+<rt_tddft>:      2.00000  -6.015890790937E+001     # Exc(1)
+<rt_tddft>:      2.00000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      2.00000  -4.474874719081E+002     # Etot
+<rt_tddft>:      2.00000   1.151156538981E-007     # Eadded
+<rt_tddft>:      2.00000   7.595142348750E-001     # <S^2>
+<rt_tddft>:      2.00000  -1.933440003832E-005  -3.306844838020E-004   7.594596492829E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      2.00000  -3.016566988556E-005  -3.404926561110E-004  -1.359920070413E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      2.00000  -1.210239260097E-005  -2.029786289786E-004   3.002775769962E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      2.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      2.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      2.00000   8.970379994366E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      2.00000   8.247735827638E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      2.00000                     2     # Magnus total interpolations
+<rt_tddft>:      2.20000        ### Checks passed ###
+<rt_tddft>:      2.20000        ### Estimated time remaining: 24 second(s) ###
+<rt_tddft>:      2.20000   3.721695025761E+002     # Enuc
+<rt_tddft>:      2.20000  -1.351704897356E+003     # Ecore
+<rt_tddft>:      2.20000   5.922068295540E+002     # Ecoul
+<rt_tddft>:      2.20000  -6.015890668239E+001     # Exc(1)
+<rt_tddft>:      2.20000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      2.20000  -4.474874719082E+002     # Etot
+<rt_tddft>:      2.20000   1.151109927378E-007     # Eadded
+<rt_tddft>:      2.20000   7.595141062776E-001     # <S^2>
+<rt_tddft>:      2.20000  -1.519357655688E-005  -3.250570803885E-004   7.072263791503E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      2.20000  -2.579053507468E-005  -3.351566930370E-004  -1.326337495503E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      2.20000  -3.586434329961E-006  -1.920152625043E-004   1.137706247679E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      2.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      2.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      2.20000   1.580291453251E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      2.20000   2.340572180515E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      2.20000                     2     # Magnus total interpolations
+<rt_tddft>:      2.40000        ### Checks passed ###
+<rt_tddft>:      2.40000        ### Estimated time remaining: 22 second(s) ###
+<rt_tddft>:      2.40000   3.721695025761E+002     # Enuc
+<rt_tddft>:      2.40000  -1.351704881767E+003     # Ecore
+<rt_tddft>:      2.40000   5.922068120580E+002     # Ecoul
+<rt_tddft>:      2.40000  -6.015890477480E+001     # Exc(1)
+<rt_tddft>:      2.40000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      2.40000  -4.474874719082E+002     # Etot
+<rt_tddft>:      2.40000   1.151099695562E-007     # Eadded
+<rt_tddft>:      2.40000   7.595139718114E-001     # <S^2>
+<rt_tddft>:      2.40000  -1.092220039745E-005  -3.192679992807E-004   6.462827977239E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      2.40000  -2.131582361820E-005  -3.297284499819E-004  -1.286037041112E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      2.40000   5.159653264641E-006  -1.807979383557E-004  -9.266064558591E-006     # Dipole moment [system] (total spin)
+<rt_tddft>:      2.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      2.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      2.40000   2.459255021847E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      2.40000   2.841282764621E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      2.40000                     2     # Magnus total interpolations
+<rt_tddft>:      2.60000        ### Checks passed ###
+<rt_tddft>:      2.60000        ### Estimated time remaining: 20 second(s) ###
+<rt_tddft>:      2.60000   3.721695025761E+002     # Enuc
+<rt_tddft>:      2.60000  -1.351704865146E+003     # Ecore
+<rt_tddft>:      2.60000   5.922067936893E+002     # Ecoul
+<rt_tddft>:      2.60000  -6.015890302737E+001     # Exc(1)
+<rt_tddft>:      2.60000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      2.60000  -4.474874719082E+002     # Etot
+<rt_tddft>:      2.60000   1.151051947090E-007     # Eadded
+<rt_tddft>:      2.60000   7.595138339136E-001     # <S^2>
+<rt_tddft>:      2.60000  -6.250742812242E-006  -3.129415669170E-004   5.864736438098E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      2.60000  -1.647230798163E-005  -3.238244666610E-004  -1.246972373422E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      2.60000   1.467462651483E-005  -1.685675226426E-004  -3.001055078204E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      2.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      2.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      2.60000   7.642553256915E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      2.60000   6.596945212323E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      2.60000                     2     # Magnus total interpolations
+<rt_tddft>:      2.80000        ### Checks passed ###
+<rt_tddft>:      2.80000        ### Estimated time remaining: 18 second(s) ###
+<rt_tddft>:      2.80000   3.721695025761E+002     # Enuc
+<rt_tddft>:      2.80000  -1.351704849247E+003     # Ecore
+<rt_tddft>:      2.80000   5.922067765435E+002     # Ecoul
+<rt_tddft>:      2.80000  -6.015890178123E+001     # Exc(1)
+<rt_tddft>:      2.80000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      2.80000  -4.474874719082E+002     # Etot
+<rt_tddft>:      2.80000   1.151005335487E-007     # Eadded
+<rt_tddft>:      2.80000   7.595136948535E-001     # <S^2>
+<rt_tddft>:      2.80000  -1.090148947114E-006  -3.058838125858E-004   4.937016192143E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      2.80000  -1.116605798934E-005  -3.172411422074E-004  -1.174834111274E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      2.80000   2.514147038291E-005  -1.549264438694E-004  -5.064431322984E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      2.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      2.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      2.80000   7.874367824456E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      2.80000   7.920109013071E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      2.80000                     2     # Magnus total interpolations
+<rt_tddft>:      3.00000        ### Checks passed ###
+<rt_tddft>:      3.00000        ### Estimated time remaining: 16 second(s) ###
+<rt_tddft>:      3.00000   3.721695025761E+002     # Enuc
+<rt_tddft>:      3.00000  -1.351704832472E+003     # Ecore
+<rt_tddft>:      3.00000   5.922067585455E+002     # Ecoul
+<rt_tddft>:      3.00000  -6.015890055826E+001     # Exc(1)
+<rt_tddft>:      3.00000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      3.00000  -4.474874719082E+002     # Etot
+<rt_tddft>:      3.00000   1.150990556198E-007     # Eadded
+<rt_tddft>:      3.00000   7.595135575740E-001     # <S^2>
+<rt_tddft>:      3.00000   4.850879706808E-006  -2.976773025187E-004   4.045857125281E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      3.00000  -5.102187857986E-006  -3.095526058141E-004  -1.103117723654E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      3.00000   3.714636915397E-005  -1.390313974241E-004  -6.804383229565E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      3.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      3.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      3.00000   9.842793247117E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      3.00000   9.056755345682E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      3.00000                     2     # Magnus total interpolations
+<rt_tddft>:      3.20000        ### Checks passed ###
+<rt_tddft>:      3.20000        ### Estimated time remaining: 15 second(s) ###
+<rt_tddft>:      3.20000   3.721695025761E+002     # Enuc
+<rt_tddft>:      3.20000  -1.351704816354E+003     # Ecore
+<rt_tddft>:      3.20000   5.922067418471E+002     # Ecoul
+<rt_tddft>:      3.20000  -6.015889997705E+001     # Exc(1)
+<rt_tddft>:      3.20000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      3.20000  -4.474874719082E+002     # Etot
+<rt_tddft>:      3.20000   1.150993966803E-007     # Eadded
+<rt_tddft>:      3.20000   7.595134239337E-001     # <S^2>
+<rt_tddft>:      3.20000   1.142627364636E-005  -2.885274029518E-004   3.309705407436E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      3.20000   1.576190927111E-006  -3.009519891854E-004  -1.045466375012E-003     # Dipole moment [system] (beta spin)
+<rt_tddft>:      3.20000   5.040014191060E-005  -1.212808811886E-004  -8.400765543866E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      3.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      3.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      3.20000   7.050804384789E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      3.20000   6.801448293459E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      3.20000                     2     # Magnus total interpolations
+<rt_tddft>:      3.40000        ### Checks passed ###
+<rt_tddft>:      3.40000        ### Estimated time remaining: 13 second(s) ###
+<rt_tddft>:      3.40000   3.721695025761E+002     # Enuc
+<rt_tddft>:      3.40000  -1.351704799001E+003     # Ecore
+<rt_tddft>:      3.40000   5.922067239522E+002     # Ecoul
+<rt_tddft>:      3.40000  -6.015889943562E+001     # Exc(1)
+<rt_tddft>:      3.40000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      3.40000  -4.474874719082E+002     # Etot
+<rt_tddft>:      3.40000   1.150909838543E-007     # Eadded
+<rt_tddft>:      3.40000   7.595132949460E-001     # <S^2>
+<rt_tddft>:      3.40000   1.856139733114E-005  -2.784671502214E-004   2.314165863782E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      3.40000   8.799252283254E-006  -2.914622902601E-004  -9.588292207554E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      3.40000   6.475832689468E-005  -1.017309295506E-004  -9.692445554738E-005     # Dipole moment [system] (total spin)
+<rt_tddft>:      3.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      3.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      3.40000   6.173728195336E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      3.40000   5.616840326184E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      3.40000                     2     # Magnus total interpolations
+<rt_tddft>:      3.60000        ### Checks passed ###
+<rt_tddft>:      3.60000        ### Estimated time remaining: 11 second(s) ###
+<rt_tddft>:      3.60000   3.721695025761E+002     # Enuc
+<rt_tddft>:      3.60000  -1.351704781504E+003     # Ecore
+<rt_tddft>:      3.60000   5.922067061529E+002     # Ecoul
+<rt_tddft>:      3.60000  -6.015889913356E+001     # Exc(1)
+<rt_tddft>:      3.60000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      3.60000  -4.474874719082E+002     # Etot
+<rt_tddft>:      3.60000   1.150879143097E-007     # Eadded
+<rt_tddft>:      3.60000   7.595131714087E-001     # <S^2>
+<rt_tddft>:      3.60000   2.610914022405E-005  -2.677152951485E-004   1.535288354940E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      3.60000   1.642288202852E-005  -2.812939517689E-004  -8.893241396265E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      3.60000   7.992969953996E-005  -8.081073598731E-005  -1.053071253026E-004     # Dipole moment [system] (total spin)
+<rt_tddft>:      3.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      3.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      3.60000   2.530753384633E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      3.60000   2.453592884422E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      3.60000                     2     # Magnus total interpolations
+<rt_tddft>:      3.80000        ### Checks passed ###
+<rt_tddft>:      3.80000        ### Estimated time remaining: 9 second(s) ###
+<rt_tddft>:      3.80000   3.721695025761E+002     # Enuc
+<rt_tddft>:      3.80000  -1.351704762584E+003     # Ecore
+<rt_tddft>:      3.80000   5.922066865437E+002     # Ecoul
+<rt_tddft>:      3.80000  -6.015889844417E+001     # Exc(1)
+<rt_tddft>:      3.80000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      3.80000  -4.474874719082E+002     # Etot
+<rt_tddft>:      3.80000   1.150858679466E-007     # Eadded
+<rt_tddft>:      3.80000   7.595130537141E-001     # <S^2>
+<rt_tddft>:      3.80000   3.373305723464E-005  -2.567283265771E-004   8.316846727230E-005     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      3.80000   2.411105332989E-005  -2.708945657766E-004  -8.249216586985E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      3.80000   9.524178785547E-005  -5.942438144224E-005  -1.112650125964E-004     # Dipole moment [system] (total spin)
+<rt_tddft>:      3.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      3.80000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      3.80000   1.931899085150E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      3.80000   1.305289210052E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      3.80000                     2     # Magnus total interpolations
+<rt_tddft>:      4.00000        ### Checks passed ###
+<rt_tddft>:      4.00000        ### Estimated time remaining: 7 second(s) ###
+<rt_tddft>:      4.00000   3.721695025761E+002     # Enuc
+<rt_tddft>:      4.00000  -1.351704745225E+003     # Ecore
+<rt_tddft>:      4.00000   5.922066689538E+002     # Ecoul
+<rt_tddft>:      4.00000  -6.015889821323E+001     # Exc(1)
+<rt_tddft>:      4.00000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      4.00000  -4.474874719082E+002     # Etot
+<rt_tddft>:      4.00000   1.150852995124E-007     # Eadded
+<rt_tddft>:      4.00000   7.595129423796E-001     # <S^2>
+<rt_tddft>:      4.00000   4.112701162207E-005  -2.459163902273E-004   6.651754789991E-006     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      4.00000   3.156099254831E-005  -2.606661317772E-004  -7.504429319698E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      4.00000   1.100856814862E-004  -3.838401106115E-005  -1.133029983500E-004     # Dipole moment [system] (total spin)
+<rt_tddft>:      4.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      4.00000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      4.00000   1.008748640174E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      4.00000   6.413758413260E-013     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      4.00000                     2     # Magnus total interpolations
+<rt_tddft>:      4.20000        ### Checks passed ###
+<rt_tddft>:      4.20000        ### Estimated time remaining: 5 second(s) ###
+<rt_tddft>:      4.20000   3.721695025761E+002     # Enuc
+<rt_tddft>:      4.20000  -1.351704728504E+003     # Ecore
+<rt_tddft>:      4.20000   5.922066515089E+002     # Ecoul
+<rt_tddft>:      4.20000  -6.015889748938E+001     # Exc(1)
+<rt_tddft>:      4.20000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      4.20000  -4.474874719082E+002     # Etot
+<rt_tddft>:      4.20000   1.150799562311E-007     # Eadded
+<rt_tddft>:      4.20000   7.595128378964E-001     # <S^2>
+<rt_tddft>:      4.20000   4.816496931248E-005  -2.354560793760E-004  -5.703184017376E-005     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      4.20000   3.864554451205E-005  -2.507817018760E-004  -6.856167088750E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      4.20000   1.242081911474E-004  -1.803927034061E-005  -1.121603702189E-004     # Dipole moment [system] (total spin)
+<rt_tddft>:      4.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      4.20000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      4.20000   3.912425938779E-013     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      4.20000   1.232458579636E-012     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      4.20000                     2     # Magnus total interpolations
+<rt_tddft>:      4.40000        ### Checks passed ###
+<rt_tddft>:      4.40000        ### Estimated time remaining: 4 second(s) ###
+<rt_tddft>:      4.40000   3.721695025761E+002     # Enuc
+<rt_tddft>:      4.40000  -1.351704715865E+003     # Ecore
+<rt_tddft>:      4.40000   5.922066386102E+002     # Ecoul
+<rt_tddft>:      4.40000  -6.015889722960E+001     # Exc(1)
+<rt_tddft>:      4.40000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      4.40000  -4.474874719082E+002     # Etot
+<rt_tddft>:      4.40000   1.150810930994E-007     # Eadded
+<rt_tddft>:      4.40000   7.595127415816E-001     # <S^2>
+<rt_tddft>:      4.40000   5.444501640106E-005  -2.259300430385E-004  -1.036603148696E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      4.40000   4.496227223960E-005  -2.418166030926E-004  -6.337915106900E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      4.40000   1.368049659636E-004   4.518647749308E-007  -1.069636467298E-004     # Dipole moment [system] (total spin)
+<rt_tddft>:      4.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      4.40000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      4.40000   1.308619879126E-012     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      4.40000   8.362199821477E-013     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      4.40000                     2     # Magnus total interpolations
+<rt_tddft>:      4.60000        ### Checks passed ###
+<rt_tddft>:      4.60000        ### Estimated time remaining: 2 second(s) ###
+<rt_tddft>:      4.60000   3.721695025761E+002     # Enuc
+<rt_tddft>:      4.60000  -1.351704707748E+003     # Ecore
+<rt_tddft>:      4.60000   5.922066304144E+002     # Ecoul
+<rt_tddft>:      4.60000  -6.015889715082E+001     # Exc(1)
+<rt_tddft>:      4.60000   0.000000000000E+000     # Exc(2)
+<rt_tddft>:      4.60000  -4.474874719082E+002     # Etot
+<rt_tddft>:      4.60000   1.150767729996E-007     # Eadded
+<rt_tddft>:      4.60000   7.595126551440E-001     # <S^2>
+<rt_tddft>:      4.60000   5.996078005133E-005  -2.173469848490E-004  -1.617860843762E-004     # Dipole moment [system] (alpha spin)
+<rt_tddft>:      4.60000   5.050496465309E-005  -2.337751011163E-004  -5.697356552105E-004     # Dipole moment [system] (beta spin)
+<rt_tddft>:      4.60000   1.478634220593E-004   1.707642494608E-005  -1.010335607568E-004     # Dipole moment [system] (total spin)
+<rt_tddft>:      4.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (alpha spin)
+<rt_tddft>:      4.60000   0.000000000000E+000   0.000000000000E+000   0.000000000000E+000     # Applied E-field [system] (beta spin)
+<rt_tddft>:      4.60000   2.715605518233E-013     # Magnus interpol (matrix 1 of 2)
+<rt_tddft>:      4.60000   8.752998326145E-013     # Magnus interpol (matrix 2 of 2)
+<rt_tddft>:      4.60000                     2     # Magnus total interpolations
+<rt_tddft>:      4.80000        ### Propagation finished ###
+
+ Parallel integral file used      98 records with       0 large values
+
+
+ Task  times  cpu:       43.7s     wall:       43.7s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 69, address 0x7fa36698d798:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x7fa36698d800
+	index for client space:		17541906963635
+	total number of bytes:		268435568
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        22	        53
+	current total bytes		 268435568	         0
+	maximum total bytes		 342153560	  22517672
+	maximum total K-bytes		    342154	     22518
+	maximum total M-bytes		       343	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       50.7s     wall:       50.7s
diff --git a/QA/tests/scf_dftguess/scf_dftguess.nw b/QA/tests/scf_dftguess/scf_dftguess.nw
new file mode 100644
index 0000000000..75d26f38e7
--- /dev/null
+++ b/QA/tests/scf_dftguess/scf_dftguess.nw
@@ -0,0 +1,56 @@
+#
+# $Id$
+#
+
+title "3 Water molecules scf with DFT hfexch"
+
+start h2o
+
+geometry autosym
+       O          -0.167787    1.645761    0.108747
+       H           0.613411    1.102620    0.113724
+       H          -0.093821    2.209720   -0.643619
+       O           1.517569   -0.667424   -0.080674
+       H           1.989645   -1.098799    0.612047
+       H           0.668397   -1.091798   -0.139744
+       O          -1.350388   -0.964879   -0.092208
+       H          -1.908991   -1.211298    0.626207
+       H          -1.263787   -0.018107   -0.055536 
+end
+
+
+basis
+  H library aug-cc-pvdz
+  O library aug-cc-pvtz
+end
+set dftguess t
+scf
+#uhf
+#triplet
+end
+task scf
+eof
+driver
+  clear
+end
+set movecs:tanalyze 0d0
+task dft
+eof
+dft
+xc hfexch
+end
+scf
+print 'final vector analysis' "final vector analysis"
+end
+#task dft
+#eof
+set forces:fakezero t
+task scf optimize
+eof
+task dft gradient
+eof
+
+scf; print low; end
+task scf optimize
+
+
diff --git a/QA/tests/scf_dftguess/scf_dftguess.out b/QA/tests/scf_dftguess/scf_dftguess.out
new file mode 100644
index 0000000000..47b4736217
--- /dev/null
+++ b/QA/tests/scf_dftguess/scf_dftguess.out
@@ -0,0 +1,1026 @@
+No protocol specified
+ argument  1 = /home/edo/park/nwchem-scfhacks/QA/tests/scf_dftguess/scf_dftguess.nw
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = lagrange
+    program         = /home/edo/park/nwchem-scfhacks/bin/LINUX64/nwchem
+    date            = Tue Feb 28 22:19:10 2023
+
+    compiled        = Tue_Feb_28_19:08:02_2023
+    source          = /home/edo/park/nwchem-scfhacks
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-333-gdc47eb411b
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /home/edo/park/nwchem-scfhacks/QA/tests/scf_dftguess/scf_dftguess.nw
+    prefix          = h2o.
+    data base       = ./h2o.db
+    status          = startup
+    nproc           =        3
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214400 doubles =    200.0 Mbytes
+    stack    =   26214397 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                       3 Water molecules scf with DFT hfexch
+                       -------------------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C1  symmetry detected
+
+          ------
+          auto-z
+          ------
+  autoz: The atoms group into disjoint clusters
+ cluster   1:    1    2    3
+ cluster   2:    4    5    6
+ cluster   3:    7    8    9
+ Connecting clusters   1   2 via atoms    2    4 r = 2.00
+ Connecting clusters   1   3 via atoms    1    9 r = 2.00
+ Connecting clusters   2   3 via atoms    6    7 r = 2.02
+  autoz: regenerating connections with new bonds
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     1.65703672     0.00926094     0.05148830
+    2 H                    1.0000     1.04209083    -0.71634738     0.07661474
+    3 H                    1.0000     2.18496508    -0.11719194    -0.71979416
+    4 O                    8.0000    -0.81205195    -1.44656074    -0.05488067
+    5 H                    1.0000    -1.26243070    -1.87624242     0.65316958
+    6 H                    1.0000    -1.15495666    -0.56056462    -0.10073774
+    7 O                    8.0000    -0.83375674     1.43671503    -0.06117043
+    8 H                    1.0000    -1.00056549     2.01522527     0.66435042
+    9 H                    1.0000     0.10107266     1.25979921    -0.05710044
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)      83.5217415311
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000    -0.0000000000
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     9                       1.99917
+    2 Stretch                  1     2                       0.95147
+    3 Stretch                  1     3                       0.94317
+    4 Stretch                  2     4                       1.99708
+    5 Stretch                  4     5                       0.94276
+    6 Stretch                  4     6                       0.95114
+    7 Stretch                  6     7                       2.02333
+    8 Stretch                  7     8                       0.94280
+    9 Stretch                  7     9                       0.95143
+   10 Bend                     1     9     7               151.79638
+   11 Bend                     1     2     4               151.30106
+   12 Bend                     2     4     5               124.10594
+   13 Bend                     2     4     6                89.84490
+   14 Bend                     2     1     9                88.59305
+   15 Bend                     2     1     3               106.32667
+   16 Bend                     3     1     9               118.36552
+   17 Bend                     4     6     7               149.46717
+   18 Bend                     5     4     6               106.77013
+   19 Bend                     6     7     8               126.34654
+   20 Bend                     6     7     9                88.42467
+   21 Bend                     8     7     9               106.53777
+   22 Torsion                  1     9     7     6          -7.26751
+   23 Torsion                  1     9     7     8         120.34445
+   24 Torsion                  1     2     4     5        -117.61823
+   25 Torsion                  1     2     4     6          -7.33649
+   26 Torsion                  2     4     6     7          -3.12649
+   27 Torsion                  2     1     9     7           3.70748
+   28 Torsion                  3     1     9     7         111.54424
+   29 Torsion                  3     1     2     4        -111.67755
+   30 Torsion                  4     2     1     9           7.53252
+   31 Torsion                  4     6     7     8        -102.38658
+   32 Torsion                  4     6     7     9           7.08262
+   33 Torsion                  5     4     6     7         122.66365
+
+
+            XYZ format geometry
+            -------------------
+     9
+ geometry
+ O                     1.65703672     0.00926094     0.05148830
+ H                     1.04209083    -0.71634738     0.07661474
+ H                     2.18496508    -0.11719194    -0.71979416
+ O                    -0.81205195    -1.44656074    -0.05488067
+ H                    -1.26243070    -1.87624242     0.65316958
+ H                    -1.15495666    -0.56056462    -0.10073774
+ O                    -0.83375674     1.43671503    -0.06117043
+ H                    -1.00056549     2.01522527     0.66435042
+ H                     0.10107266     1.25979921    -0.05710044
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.79802  |     0.95147
+    3 H                |   1 O                |     1.78234  |     0.94317
+    5 H                |   4 O                |     1.78156  |     0.94276
+    6 H                |   4 O                |     1.79740  |     0.95114
+    8 H                |   7 O                |     1.78164  |     0.94280
+    9 H                |   7 O                |     1.79794  |     0.95143
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          6
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   106.33
+    5 H                |   4 O                |   6 H                |   106.77
+    8 H                |   7 O                |   9 H                |   106.54
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          3
+ ==============================================================================
+
+
+
+  warning:::::::::::::: from_nwchemrc
+  NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
+  but file does not exist !
+  using compiled in library
+                      Basis "ao basis" -> "" (cartesian)
+                      -----
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+
+  2 S  1.22000000E-01  1.000000
+
+  3 S  2.97400000E-02  1.000000
+
+  4 P  7.27000000E-01  1.000000
+
+  5 P  1.41000000E-01  1.000000
+
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.53300000E+04  0.000508
+  1 S  2.29900000E+03  0.003929
+  1 S  5.22400000E+02  0.020243
+  1 S  1.47300000E+02  0.079181
+  1 S  4.75500000E+01  0.230687
+  1 S  1.67600000E+01  0.433118
+  1 S  6.20700000E+00  0.350260
+  1 S  6.88200000E-01 -0.008154
+
+  2 S  1.53300000E+04 -0.000115
+  2 S  2.29900000E+03 -0.000895
+  2 S  5.22400000E+02 -0.004636
+  2 S  1.47300000E+02 -0.018724
+  2 S  4.75500000E+01 -0.058463
+  2 S  1.67600000E+01 -0.136463
+  2 S  6.20700000E+00 -0.175740
+  2 S  6.88200000E-01  0.603418
+
+  3 S  1.75200000E+00  1.000000
+
+  4 S  2.38400000E-01  1.000000
+
+  5 S  7.37600000E-02  1.000000
+
+  6 P  3.44600000E+01  0.015928
+  6 P  7.74900000E+00  0.099740
+  6 P  2.28000000E+00  0.310492
+
+  7 P  7.15600000E-01  1.000000
+
+  8 P  2.14000000E-01  1.000000
+
+  9 P  5.97400000E-02  1.000000
+
+ 10 D  2.31400000E+00  1.000000
+
+ 11 D  6.45000000E-01  1.000000
+
+ 12 D  2.14000000E-01  1.000000
+
+ 13 F  1.42800000E+00  1.000000
+
+ 14 F  5.00000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                        aug-cc-pvdz                5        9   3s2p
+ O                        aug-cc-pvtz               14       55   5s4p3d2f
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                       3 Water molecules scf with DFT hfexch
+
+
+
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs
+   Time after variat. SCF:      1.3
+   Time prior to 1st pass:      1.3
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       26.18            26180512
+          Stack Space remaining (MW):       26.21            26213092
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -228.1030104443 -3.12D+02  2.92D-03  9.16D-01    12.6
+ d= 0,ls=0.0,diis     2   -228.1683081298 -6.53D-02  7.57D-04  2.82D-01    14.5
+ d= 0,ls=0.0,diis     3   -228.1894336114 -2.11D-02  1.43D-04  3.89D-03    16.4
+ d= 0,ls=0.0,diis     4   -228.1899547843 -5.21D-04  4.13D-05  1.58D-04    18.2
+ d= 0,ls=0.0,diis     5   -228.1899904893 -3.57D-05  1.17D-05  7.65D-06    20.1
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -228.1899927980 -2.31D-06  2.57D-06  4.97D-07    22.0
+ d= 0,ls=0.0,diis     7   -228.1899929057 -1.08D-07  8.34D-07  1.11D-07    23.8
+ d= 0,ls=0.0,diis     8   -228.1899929178 -1.21D-08  2.99D-07  4.08D-08    25.7
+ d= 0,ls=0.0,diis     9   -228.1899929215 -3.79D-09  2.43D-07  2.71D-09    27.5
+ d= 0,ls=0.0,diis    10   -228.1899929224 -8.72D-10  2.07D-08  1.59D-11    29.4
+ d= 0,ls=0.0,diis    11   -228.1899929224 -9.66D-12  3.24D-09  7.84D-13    31.2
+
+
+         Total DFT energy =     -228.189992922429
+      One electron energy =     -480.943718640420
+           Coulomb energy =      196.133039768455
+    Exchange-Corr. energy =      -26.901055581521
+ Nuclear repulsion energy =       83.521741531058
+
+ Numeric. integr. density =        0.000000000000
+
+     Total iterative time =     29.9s
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                       3 Water molecules scf with DFT hfexch
+
+
+
+  ao basis        = "ao basis"
+  functions       =   219
+  atoms           =     9
+  closed shells   =    15
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2o.movecs
+  output vectors  = ./h2o.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                        aug-cc-pvdz                5        9   3s2p
+ O                        aug-cc-pvtz               14       55   5s4p3d2f
+
+
+
+ Forming initial guess at      31.5s
+
+
+ Loading old vectors from job with title :
+
+3 Water molecules scf with DFT hfexch
+
+
+ Starting SCF solution at      31.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-04
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-12
+ ----------------------------------------------
+
+
+ Integral file          = ./h2o.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      0        Max. records in file   =  75188
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 3.391D+06 #integrals = 2.716D+08 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     2  moved=  1267  time=   2.8
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -228.1899929224  5.10D-07  5.97D-08     38.6
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -228.189992922427
+      One-electron energy =   -480.943716099008
+      Two-electron energy =    169.231981645524
+ Nuclear repulsion energy =     83.521741531058
+
+        Time for solution =     10.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.5600
+    2  -20.5583
+    3  -20.5578
+    4   -1.3687
+    5   -1.3541
+    6   -1.3526
+    7   -0.7467
+    8   -0.7222
+    9   -0.7209
+   10   -0.5999
+   11   -0.5954
+   12   -0.5693
+   13   -0.5208
+   14   -0.5085
+   15   -0.5046
+   16    0.0316
+   17    0.0487
+   18    0.0509
+   19    0.0715
+   20    0.0808
+   21    0.0917
+   22    0.1422
+   23    0.1609
+   24    0.1627
+   25    0.1893
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    4  Occ=2.000000D+00  E=-1.368675D+00
+              MO Center= -3.4D-02, -1.3D-01,  1.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    75      0.311077  4 O  s                  2      0.285597  1 O  s          
+   148      0.269690  7 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-1.354092D+00
+              MO Center= -3.7D-01, -5.9D-01,  2.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    75      0.400511  4 O  s                  2     -0.228194  1 O  s          
+   148     -0.219267  7 O  s                129      0.178593  5 H  s          
+   138      0.166432  6 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-1.352645D+00
+              MO Center=  4.0D-01,  7.3D-01, -3.3D-03, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   148     -0.368793  7 O  s                  2      0.352772  1 O  s          
+   202     -0.165052  8 H  s                 65      0.156428  3 H  s          
+   211     -0.150383  9 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-7.467368D-01
+              MO Center= -1.4D-01, -9.0D-02,  2.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   129      0.225412  5 H  s                202      0.205641  8 H  s          
+   138     -0.198397  6 H  s                 65      0.188657  3 H  s          
+   211     -0.175764  9 H  s                 56     -0.166757  2 H  s          
+    83     -0.160368  4 O  py                80     -0.156188  4 O  py         
+
+ Vector    8  Occ=2.000000D+00  E=-7.221744D-01
+              MO Center=  8.2D-01, -3.9D-01, -3.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65     -0.283743  3 H  s                 56      0.279898  2 H  s          
+   138     -0.197070  6 H  s                 66     -0.194468  3 H  s          
+     9     -0.186104  1 O  px                57      0.185691  2 H  s          
+     6     -0.179154  1 O  px               129      0.157199  5 H  s          
+
+ Vector    9  Occ=2.000000D+00  E=-7.208598D-01
+              MO Center= -6.9D-01,  4.7D-01,  6.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   211     -0.282832  9 H  s                202      0.261260  8 H  s          
+   129     -0.207795  5 H  s                155     -0.191435  7 O  px         
+   138      0.186448  6 H  s                152     -0.183110  7 O  px         
+   203      0.159674  8 H  s                 83      0.153294  4 O  py         
+
+ Vector   10  Occ=2.000000D+00  E=-5.999242D-01
+              MO Center=  4.4D-01, -6.3D-01, -4.5D-04, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.225141  1 O  s                 77     -0.216752  4 O  s          
+    82     -0.193398  4 O  px                11      0.174168  1 O  pz         
+    79     -0.173840  4 O  px                10      0.171958  1 O  py         
+    65     -0.172103  3 H  s                  8      0.158888  1 O  pz         
+     7      0.154018  1 O  py               138      0.151910  6 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.954291D-01
+              MO Center= -5.3D-01,  6.2D-01, -5.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   150      0.257696  7 O  s                155     -0.186543  7 O  px         
+   202     -0.181551  8 H  s                157     -0.172534  7 O  pz         
+   152     -0.167482  7 O  px               154     -0.157967  7 O  pz         
+   211     -0.156470  9 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.693499D-01
+              MO Center=  1.1D-01,  1.6D-02, -3.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.191365  1 O  s                150      0.175121  7 O  s          
+    77      0.172032  4 O  s                 11      0.157545  1 O  pz         
+    10      0.152077  1 O  py         
+
+ Vector   13  Occ=2.000000D+00  E=-5.207764D-01
+              MO Center= -3.1D-01, -1.5D-01, -1.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82      0.221830  4 O  px                79      0.190490  4 O  px         
+   156     -0.190000  7 O  py                84      0.166968  4 O  pz         
+   153     -0.160480  7 O  py                85      0.154494  4 O  px         
+
+ Vector   14  Occ=2.000000D+00  E=-5.085322D-01
+              MO Center=  1.1D+00, -1.9D-01,  1.9D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.261044  1 O  px                 6      0.224917  1 O  px         
+    11      0.204930  1 O  pz                12      0.187169  1 O  px         
+     8      0.174323  1 O  pz                10     -0.165752  1 O  py         
+
+ Vector   15  Occ=2.000000D+00  E=-5.045579D-01
+              MO Center= -7.7D-01,  3.4D-01, -5.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   156      0.258890  7 O  py               153      0.223072  7 O  py         
+   157     -0.201951  7 O  pz               159      0.200074  7 O  py         
+    84      0.177932  4 O  pz               154     -0.171874  7 O  pz         
+    81      0.151741  4 O  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 3.162657D-02
+              MO Center= -6.1D-01, -2.1D-02,  9.1D-01, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.573078  8 H  s                131      1.557273  5 H  s          
+    67      1.210698  3 H  s                151     -1.104810  7 O  s          
+     5     -1.078306  1 O  s                 78     -1.048359  4 O  s          
+   203      0.824792  8 H  s                 66      0.727470  3 H  s          
+   213     -0.727770  9 H  s                130      0.721697  5 H  s          
+
+ Vector   17  Occ=0.000000D+00  E= 4.872657D-02
+              MO Center=  2.0D+00, -2.2D-01, -8.2D-01, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    67      2.491222  3 H  s                  5     -1.643321  1 O  s          
+    66      1.318606  3 H  s                131     -1.213096  5 H  s          
+    58     -0.997498  2 H  s                204     -0.869588  8 H  s          
+   140      0.639516  6 H  s                130     -0.618275  5 H  s          
+    78      0.589644  4 O  s                 15     -0.520346  1 O  px         
+
+ Vector   18  Occ=0.000000D+00  E= 5.086184D-02
+              MO Center= -1.4D+00,  4.1D-01,  1.2D+00, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      2.247753  8 H  s                131     -1.918765  5 H  s          
+   151     -1.645105  7 O  s                 78      1.588816  4 O  s          
+   203      1.310384  8 H  s                130     -1.185169  5 H  s          
+   213     -0.600569  9 H  s                 77      0.519982  4 O  s          
+   162     -0.503185  7 O  py               163     -0.446830  7 O  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 7.148337D-02
+              MO Center= -7.1D-01, -8.7D-01,  2.4D-02, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      5.057651  2 H  s                140     -5.016663  6 H  s          
+     5     -1.909253  1 O  s                 67     -1.875506  3 H  s          
+    78      1.568217  4 O  s                139     -1.542413  6 H  s          
+    57      1.201261  2 H  s                204      1.168324  8 H  s          
+   131      1.036439  5 H  s                 88     -0.738312  4 O  px         
+
+ Vector   20  Occ=0.000000D+00  E= 8.078357D-02
+              MO Center=  4.5D-01,  9.0D-01, -4.5D-01, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   213      7.272144  9 H  s                140     -4.017403  6 H  s          
+    58     -3.039647  2 H  s                131      2.821211  5 H  s          
+   204     -2.731109  8 H  s                151     -1.668077  7 O  s          
+   212      1.538603  9 H  s                 78      1.082919  4 O  s          
+   161     -0.950194  7 O  px                16     -0.799895  1 O  py         
+
+ Vector   21  Occ=0.000000D+00  E= 9.171058D-02
+              MO Center=  3.9D-01, -2.1D-01, -3.6D-01, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.500422  2 H  s                 67     -3.773852  3 H  s          
+   213      3.475166  9 H  s                131     -2.708314  5 H  s          
+   204     -2.670749  8 H  s                140      2.546532  6 H  s          
+    78     -1.757482  4 O  s                151     -1.641374  7 O  s          
+     5     -1.502755  1 O  s                 57      1.260164  2 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 1.422028D-01
+              MO Center=  7.3D-02, -3.8D-01,  3.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139     -3.333616  6 H  s                 78      3.104061  4 O  s          
+     5     -2.753792  1 O  s                130     -1.617091  5 H  s          
+   140      1.574363  6 H  s                 57      1.531730  2 H  s          
+    66      1.531209  3 H  s                 77      1.203306  4 O  s          
+    89      1.162825  4 O  py               203     -1.065675  8 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 1.608980D-01
+              MO Center=  9.3D-02, -7.3D-01, -3.9D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      4.874628  1 O  s                 78      4.597387  4 O  s          
+   130     -3.802628  5 H  s                 57     -3.750665  2 H  s          
+    66     -3.413202  3 H  s                139     -1.790313  6 H  s          
+    90      1.683351  4 O  pz                17     -1.570531  1 O  pz         
+     4      1.560480  1 O  s                 77      1.338779  4 O  s          
+
+ Vector   24  Occ=0.000000D+00  E= 1.626521D-01
+              MO Center= -4.6D-01,  1.1D+00,  1.1D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      5.967266  7 O  s                212     -4.244705  9 H  s          
+   203     -4.083124  8 H  s                  5      2.173436  1 O  s          
+   163      1.994003  7 O  pz               150      1.939221  7 O  s          
+    66     -1.898333  3 H  s                130      1.389191  5 H  s          
+    78     -1.331231  4 O  s                161      1.322605  7 O  px         
+
+ Vector   25  Occ=0.000000D+00  E= 1.892699D-01
+              MO Center= -7.9D-02, -3.8D-01, -1.7D-02, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   130     -2.176026  5 H  s                 78      2.105047  4 O  s          
+    57      2.073701  2 H  s                151      1.970934  7 O  s          
+   203     -1.616662  8 H  s                139      1.552029  6 H  s          
+   131     -1.378254  5 H  s                 89     -1.344452  4 O  py         
+    15      1.317860  1 O  px               212      1.203537  9 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 1.956586D-01
+              MO Center=  1.5D+00, -5.2D-01, -2.5D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      3.815092  3 H  s                 67      2.856360  3 H  s          
+   130     -2.622529  5 H  s                  5     -2.415819  1 O  s          
+    15     -2.382502  1 O  px               139      1.821926  6 H  s          
+   131     -1.675385  5 H  s                 89     -1.663740  4 O  py         
+    57     -1.524868  2 H  s                 17      1.341091  1 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 1.970578D-01
+              MO Center= -1.3D+00,  9.5D-01,  6.1D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   203      4.054539  8 H  s                204      2.961877  8 H  s          
+   130     -2.629040  5 H  s                151     -2.411065  7 O  s          
+   162     -2.300712  7 O  py                78      2.204875  4 O  s          
+   212     -2.053383  9 H  s                131     -1.976538  5 H  s          
+   161      1.578746  7 O  px                89     -1.495623  4 O  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.069122D-01
+              MO Center= -8.4D-02, -7.8D-02, -6.6D-02, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      2.646497  6 H  s                212      2.292191  9 H  s          
+    57      2.241395  2 H  s                 16      1.741823  1 O  py         
+    88      1.696847  4 O  px               161     -1.665356  7 O  px         
+    78     -1.501122  4 O  s                 89     -1.325264  4 O  py         
+   145     -1.290802  6 H  py               151     -1.161256  7 O  s          
+
+ Vector   29  Occ=0.000000D+00  E= 2.307823D-01
+              MO Center= -3.0D-01, -7.7D-01, -2.5D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   140     -5.412677  6 H  s                 58      5.193652  2 H  s          
+   139     -3.866829  6 H  s                 78      2.975395  4 O  s          
+    88     -2.006532  4 O  px                16      1.737438  1 O  py         
+    57      1.695132  2 H  s                213     -1.609499  9 H  s          
+    89      1.455921  4 O  py               204      1.376746  8 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 2.385220D-01
+              MO Center=  1.1D-01,  7.3D-01, -4.2D-02, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   213      7.383604  9 H  s                140     -4.425230  6 H  s          
+   212      3.468482  9 H  s                  5      2.867642  1 O  s          
+    57     -2.622750  2 H  s                 16     -2.442921  1 O  py         
+    78     -2.258873  4 O  s                161     -2.212287  7 O  px         
+   204     -2.120443  8 H  s                131      1.869531  5 H  s          
+
+ Vector   31  Occ=0.000000D+00  E= 2.471081D-01
+              MO Center=  1.9D-01, -2.5D-01, -2.1D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      5.319519  2 H  s                 57      3.203779  2 H  s          
+    67     -3.064115  3 H  s                 66     -2.593891  3 H  s          
+   131     -2.401077  5 H  s                151     -2.312792  7 O  s          
+    17     -1.986387  1 O  pz               140      1.878137  6 H  s          
+    78     -1.805669  4 O  s                212      1.767141  9 H  s          
+
+ Vector   32  Occ=0.000000D+00  E= 2.557624D-01
+              MO Center=  7.3D-01,  2.5D-01,  4.0D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      5.737644  1 O  s                151     -3.298470  7 O  s          
+    15     -3.167002  1 O  px                57     -2.957443  2 H  s          
+   213     -1.541636  9 H  s                162      1.183121  7 O  py         
+    78     -1.154977  4 O  s                 88     -1.147516  4 O  px         
+    67      1.110380  3 H  s                161     -1.103467  7 O  px         
+
+ Vector   33  Occ=0.000000D+00  E= 2.670124D-01
+              MO Center= -3.5D-01, -6.3D-02, -7.9D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    78      5.016388  4 O  s                151     -4.561498  7 O  s          
+   212      3.665386  9 H  s                139     -3.056107  6 H  s          
+   213      2.594675  9 H  s                 89      2.478138  4 O  py         
+   162      2.162370  7 O  py               204     -1.614374  8 H  s          
+   161     -1.500130  7 O  px               145      1.395178  6 H  py         
+
+ Vector   34  Occ=0.000000D+00  E= 3.057316D-01
+              MO Center= -8.0D-01,  1.6D-01,  4.1D-01, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      3.516638  7 O  s                 78      2.554838  4 O  s          
+   203     -2.189954  8 H  s                130     -2.100903  5 H  s          
+   212     -1.784521  9 H  s                213     -1.625462  9 H  s          
+   140     -1.163590  6 H  s                139     -1.097261  6 H  s          
+   204      1.088784  8 H  s                131      0.791602  5 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 3.226513D-01
+              MO Center=  1.1D+00, -1.9D-01, -3.9D-01, r^2= 8.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      4.802632  1 O  s                 66     -3.254339  3 H  s          
+    78     -2.487281  4 O  s                 57     -2.344642  2 H  s          
+   212      1.533210  9 H  s                151     -1.159063  7 O  s          
+     4      1.079635  1 O  s                 58     -1.020192  2 H  s          
+   139      0.984355  6 H  s                217     -0.840468  9 H  px         
+
+ Vector   36  Occ=0.000000D+00  E= 3.321422D-01
+              MO Center=  8.8D-02, -5.6D-02,  1.6D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      3.480069  7 O  s                 78     -2.988930  4 O  s          
+   203     -2.331109  8 H  s                130      1.945207  5 H  s          
+   212     -1.520704  9 H  s                139      1.466859  6 H  s          
+    72     -0.838304  3 H  py                88      0.811178  4 O  px         
+   150      0.783629  7 O  s                  5     -0.740381  1 O  s          
+
+ Vector   37  Occ=0.000000D+00  E= 3.565544D-01
+              MO Center= -7.1D-01,  3.9D-01,  3.0D-02, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      2.954827  7 O  s                139     -2.226731  6 H  s          
+    66      1.657720  3 H  s                212     -1.651592  9 H  s          
+    78      1.211037  4 O  s                158      1.195509  7 O  px         
+   145      0.947323  6 H  py               161      0.941722  7 O  px         
+   159      0.906271  7 O  py                87     -0.815819  4 O  pz         
+
+ Vector   38  Occ=0.000000D+00  E= 3.944037D-01
+              MO Center= -3.3D-01, -7.9D-02,  1.3D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   212      2.840710  9 H  s                 57     -2.201979  2 H  s          
+   213      2.104417  9 H  s                130      1.537853  5 H  s          
+   151     -1.284098  7 O  s                  5      1.239358  1 O  s          
+    78     -1.230174  4 O  s                 16     -1.212212  1 O  py         
+   163      1.211356  7 O  pz               135      1.171226  5 H  px         
+
+ Vector   39  Occ=0.000000D+00  E= 4.046940D-01
+              MO Center=  1.2D-01, -3.7D-02, -1.4D-02, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      3.383252  6 H  s                 78     -2.436366  4 O  s          
+   140      2.346584  6 H  s                 57     -2.005708  2 H  s          
+    58     -1.855759  2 H  s                  5      1.825492  1 O  s          
+     4      1.392237  1 O  s                203      1.264558  8 H  s          
+   212     -1.243337  9 H  s                 73     -1.127213  3 H  pz         
+
+ Vector   40  Occ=0.000000D+00  E= 4.223041D-01
+              MO Center= -1.1D-01, -6.8D-01, -4.0D-02, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    78      9.004432  4 O  s                130     -6.938691  5 H  s          
+   139     -5.422252  6 H  s                 57     -4.211123  2 H  s          
+     5      3.802658  1 O  s                 77      3.067084  4 O  s          
+    66     -2.828937  3 H  s                151      2.358100  7 O  s          
+     4      2.274088  1 O  s                203     -2.183312  8 H  s          
+
+ Vector   41  Occ=0.000000D+00  E= 4.308966D-01
+              MO Center=  8.5D-01, -6.5D-03, -3.2D-02, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      8.327589  1 O  s                 66     -5.866831  3 H  s          
+   212     -4.089082  9 H  s                 57     -3.979347  2 H  s          
+   151      3.464534  7 O  s                203     -2.899716  8 H  s          
+    78     -2.724531  4 O  s                  4      2.238771  1 O  s          
+   130      2.178104  5 H  s                150      2.163769  7 O  s          
+
+ Vector   42  Occ=0.000000D+00  E= 4.375423D-01
+              MO Center= -6.6D-01,  9.9D-02,  4.3D-01, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      7.072399  7 O  s                203     -6.265725  8 H  s          
+   212     -4.126218  9 H  s                130      3.430805  5 H  s          
+    78     -2.933106  4 O  s                150      2.397394  7 O  s          
+    57      2.178027  2 H  s                163      1.895582  7 O  pz         
+     5     -1.608851  1 O  s                160      1.509990  7 O  pz         
+
+ Vector   43  Occ=0.000000D+00  E= 4.561659D-01
+              MO Center=  5.6D-01,  1.4D-01, -1.4D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      7.053444  1 O  s                 66     -5.491084  3 H  s          
+   151     -5.162705  7 O  s                 57     -4.462242  2 H  s          
+   203      4.230571  8 H  s                 17     -2.148311  1 O  pz         
+     4      2.112282  1 O  s                160     -1.702766  7 O  pz         
+    58      1.687011  2 H  s                150     -1.606091  7 O  s          
+
+ Vector   44  Occ=0.000000D+00  E= 4.684593D-01
+              MO Center=  1.7D-01,  2.7D-01,  8.0D-02, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    78      5.190608  4 O  s                139     -4.095775  6 H  s          
+     5     -3.399209  1 O  s                212      3.209299  9 H  s          
+   130     -3.184660  5 H  s                 66      2.439123  3 H  s          
+   213      2.372141  9 H  s                 77      1.698485  4 O  s          
+   158     -1.508703  7 O  px                15      1.357688  1 O  px         
+
+ Vector   45  Occ=0.000000D+00  E= 4.805042D-01
+              MO Center= -5.6D-01,  1.1D+00,  4.0D-01, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      6.277624  7 O  s                212     -5.482652  9 H  s          
+   203     -3.314224  8 H  s                162     -2.210959  7 O  py         
+   139     -2.077320  6 H  s                209      2.067238  8 H  py         
+     5      2.018522  1 O  s                150      1.826451  7 O  s          
+    89     -1.570154  4 O  py               160      1.551421  7 O  pz         
+
+ Vector   46  Occ=0.000000D+00  E= 4.852983D-01
+              MO Center=  1.1D-02, -8.9D-01,  1.8D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      4.911413  2 H  s                 78     -4.655267  4 O  s          
+   130      3.447908  5 H  s                 12      2.034454  1 O  px         
+   139      2.006003  6 H  s                 58      1.866349  2 H  s          
+    88     -1.874364  4 O  px               151      1.788868  7 O  s          
+   135      1.756639  5 H  px                87     -1.676622  4 O  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 5.061698D-01
+              MO Center= -4.3D-02,  2.3D-02, -1.5D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      6.448977  3 H  s                139      6.069754  6 H  s          
+   203     -5.619641  8 H  s                130     -5.184951  5 H  s          
+    57     -4.554583  2 H  s                 86     -2.617402  4 O  py         
+    15     -2.370714  1 O  px               212      2.374753  9 H  s          
+    73      2.332311  3 H  pz               162      2.003091  7 O  py         
+
+
+ center of mass
+ --------------
+ x =   0.00311497 y =  -0.00016223 z =  -0.01791152
+
+ moments of inertia (a.u.)
+ ------------------
+         279.032702923001           0.000000000000           0.000000000000
+           0.000000000000         275.051313939757          -0.000000000000
+           0.000000000000          -0.000000000000         542.928404278519
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 O    8     7.88   1.94  1.00  0.22  0.38 -0.00  1.30  1.98  0.89  0.02  0.00 -0.05 -0.10  0.16  0.14
+    2 H    1     1.05   0.71  0.25  0.00  0.07  0.01
+    3 H    1     1.07   0.74  0.23  0.00  0.07  0.02
+    4 O    8     7.87   1.94  1.00  0.22  0.39 -0.01  1.30  1.99  0.89  0.02  0.00 -0.06 -0.10  0.16  0.14
+    5 H    1     1.09   0.74  0.25  0.00  0.07  0.03
+    6 H    1     1.04   0.71  0.25  0.00  0.07  0.01
+    7 O    8     7.86   1.94  1.00  0.22  0.38 -0.01  1.30  1.98  0.90  0.02  0.00 -0.06 -0.11  0.16  0.13
+    8 H    1     1.08   0.74  0.24  0.00  0.07  0.03
+    9 H    1     1.06   0.71  0.26  0.00  0.07  0.01
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000     30.000000
+
+     1   1 0 0     -0.076807      0.000000      0.000000
+     1   0 1 0     -0.007536      0.000000      0.000000
+     1   0 0 1      0.435918      0.000000     -0.000000
+
+     2   2 0 0    -13.345864      0.000000    152.133852
+     2   1 1 0      0.207876      0.000000      0.220405
+     2   1 0 1     -4.921451      0.000000     -5.087105
+     2   0 2 0    -13.212564      0.000000    154.497896
+     2   0 1 1      0.214656      0.000000      0.225556
+     2   0 0 2    -13.705803      0.000000      5.287361
+
+
+------------------------------------------------------------
+EAF file 0: "./h2o.aoints.0" size=1087897600 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:     3342         2         0      1265      1265
+   data(b): 1.75e+09  1.05e+06  0.00e+00  6.63e+08
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used    6219 records with       0 large values
+
+
+ Task  times  cpu:       39.1s     wall:       43.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        18	        19
+	current total bytes		         0	         0
+	maximum total bytes		    270616	  30899272
+	maximum total K-bytes		       271	     30900
+	maximum total M-bytes		         1	        31
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       39.2s     wall:       43.4s
diff --git a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.nw b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw
similarity index 100%
rename from QA/tests/tce_eomccsd_gradient/h2o_eomccsd.nw
rename to QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw
diff --git a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out
similarity index 69%
rename from QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output
rename to QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out
index 4d40c76719..dd00a974f6 100644
--- a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output
+++ b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.out
@@ -1,7 +1,6 @@
-HP-MPI licensed for ISV application.
-All connections between all procs tested: SUCCESS
- argument  1 = h2o_eomccsd.nw
-
+ argument  1 = /data/edo/nwchem/nwchem-my-master/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw
+  NWChem w/ OpenMP: maximum threads =    4
+ 
 
 
 ============================== echo of input deck ==============================
@@ -43,26 +42,26 @@ task tce gradient
 
                                          
                                          
-
-
-              Northwest Computational Chemistry Package (NWChem) 6.0
-              ------------------------------------------------------
-
-
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
-                              Copyright (c) 1994-2010
+ 
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -78,72 +77,77 @@ task tce gradient
            Job information
            ---------------
 
-    hostname      = cu0login1
-    program       = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem
-    date          = Tue Nov  2 11:07:00 2010
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-my-master/bin/LINUX64/nwchem
+    date            = Tue Jun 20 16:20:07 2023
 
-    compiled      = Mon_Nov_01_15:59:31_2010
-    source        = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
-    nwchem branch = 6.0
-    input         = h2o_eomccsd.nw
-    prefix        = h2o.
-    data base     = ./h2o.db
-    status        = startup
-    nproc         =        1
-    time left     =     -1s
+    compiled        = Tue_Jun_20_15:47:33_2023
+    source          = /data/edo/nwchem/nwchem-my-master
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-417-g25082d4df8
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchem-my-master/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw
+    prefix          = h2o.
+    data base       = ./h2o.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
 
 
 
            Memory information
            ------------------
 
-    heap     =   49152001 doubles =    375.0 Mbytes
-    stack    =   49152001 doubles =    375.0 Mbytes
+    heap     =   49151994 doubles =    375.0 Mbytes
+    stack    =   49151999 doubles =    375.0 Mbytes
     global   =   98304000 doubles =    750.0 Mbytes (distinct from heap & stack)
-    total    =  196608002 doubles =   1500.0 Mbytes
+    total    =  196607993 doubles =   1500.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
+ 
   0 permanent = .
   0 scratch   = .
-
-
-
-
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
-
+ 
 
           ------
           auto-z
           ------
-
-
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000    -0.22143504
     2 H                    1.0000     0.00000000     1.42993661     0.88574018
     3 H                    1.0000     0.00000000    -1.42993661     0.88574018
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
-
+ 
 
  Effective nuclear repulsion energy (a.u.)       9.1969343804
 
@@ -152,21 +156,21 @@ task tce gradient
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
-
+ 
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
-
+ 
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       0.95700
     2 Stretch                  1     3                       0.95700
     3 Bend                     2     1     3               104.50000
-
-
+ 
+ 
             XYZ format geometry
             -------------------
      3
@@ -174,7 +178,7 @@ task tce gradient
  O                     0.00000000     0.00000000    -0.11717839
  H                     0.00000000     0.75668992     0.46871355
  H                     0.00000000    -0.75668992     0.46871355
-
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -209,7 +213,7 @@ task tce gradient
   1 S  3.42525091E+00  0.154329
   1 S  6.23913730E-01  0.535328
   1 S  1.68855400E-01  0.444635
-
+ 
   O (Oxygen)
   ----------
             Exponent  Coefficients 
@@ -217,15 +221,15 @@ task tce gradient
   1 S  1.30709320E+02  0.154329
   1 S  2.38088610E+01  0.535328
   1 S  6.44360830E+00  0.444635
-
+ 
   2 S  5.03315130E+00 -0.099967
   2 S  1.16959610E+00  0.399513
   2 S  3.80389000E-01  0.700115
-
+ 
   3 P  5.03315130E+00  0.155916
   3 P  1.16959610E+00  0.607684
   3 P  3.80389000E-01  0.391957
-
+ 
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -238,14 +242,14 @@ task tce gradient
 
                          NWChem Numerical Gradients Module
                          ---------------------------------
-
-
+ 
+ 
  No. of totally-symmetric internal modes =   3
 
                                  NWChem SCF Module
                                  -----------------
-
-
+ 
+ 
 
   ao basis        = "ao basis"
   functions       =     7
@@ -269,14 +273,14 @@ task tce gradient
 
 
 
- Forming initial guess at       0.2s
-
+ Forming initial guess at       0.1s
 
+ 
       Superposition of Atomic Density Guess
       -------------------------------------
-
+ 
  Sum of atomic energies:         -74.71095592
-
+ 
       Non-variational initial energy
       ------------------------------
 
@@ -285,9 +289,9 @@ task tce gradient
  2-e energy   =      37.907264
  HOMO         =      -0.258571
  LUMO         =       0.505624
+ 
 
-
- Starting SCF solution at       0.2s
+ Starting SCF solution at       0.1s
 
 
 
@@ -300,31 +304,22 @@ task tce gradient
  ----------------------------------------------
 
 
- #quartets = 1.200D+02 #integrals = 2.560D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
                  1      -74.9243513093  6.49D-01  5.52D-01      0.1
                  2      -74.9620756344  1.36D-01  1.01D-01      0.1
-                 3      -74.9628872941  2.06D-02  1.64D-02      0.1
+                 3      -74.9628872940  2.06D-02  1.64D-02      0.1
                  4      -74.9629054059  5.44D-05  4.16D-05      0.1
                  5      -74.9629054062  2.50D-10  2.07D-10      0.1
-                 6      -74.9629054062  3.17D-13  3.09D-13      0.1
+                 6      -74.9629054062  3.16D-13  2.99D-13      0.1
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -74.962905406245
-      One-electron energy =   -122.374423325920
-      Two-electron energy =     38.214583539233
+         Total SCF energy =    -74.962905406171
+      One-electron energy =   -122.374423325933
+      Two-electron energy =     38.214583539319
  Nuclear repulsion energy =      9.196934380443
 
         Time for solution =      0.0s
@@ -341,51 +336,51 @@ task tce gradient
     5   -0.3913
     6    0.6059
     7    0.7426
-
+ 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
-
+ 
  Vector    2  Occ=2.000000D+00  E=-1.268536D+00
-              MO Center= -4.3D-21, -1.1D-16,  7.3D-02, r^2= 5.4D-01
+              MO Center= -6.6D-21,  2.7D-16,  7.3D-02, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.833413  1 O  s                  1     -0.232776  1 O  s          
      6      0.158732  2 H  s                  7      0.158732  3 H  s          
-
+ 
  Vector    3  Occ=2.000000D+00  E=-6.180077D-01
-              MO Center=  5.7D-35,  6.7D-16,  1.4D-01, r^2= 8.3D-01
+              MO Center=  5.9D-32, -2.6D-16,  1.4D-01, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.606480  1 O  py                 6      0.444999  2 H  s          
      7     -0.444999  3 H  s          
-
+ 
  Vector    4  Occ=2.000000D+00  E=-4.530671D-01
-              MO Center= -1.1D-19,  1.2D-15, -1.6D-01, r^2= 6.2D-01
+              MO Center= -1.7D-19, -9.5D-16, -1.6D-01, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.776726  1 O  pz                 2     -0.536987  1 O  s          
      6      0.277769  2 H  s                  7      0.277769  3 H  s          
-
+ 
  Vector    5  Occ=2.000000D+00  E=-3.912735D-01
-              MO Center=  1.4D-19,  5.2D-37, -1.2D-01, r^2= 4.2D-01
+              MO Center=  2.7D-18,  7.2D-35, -1.2D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.000000  1 O  px         
-
+ 
  Vector    6  Occ=0.000000D+00  E= 6.059099D-01
-              MO Center= -2.4D-20, -8.3D-15,  3.9D-01, r^2= 1.1D+00
+              MO Center= -3.7D-20,  1.2D-14,  3.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.885068  1 O  s                  7     -0.797287  3 H  s          
-     6     -0.797287  2 H  s                  5      0.742437  1 O  pz         
-
+     2      0.885068  1 O  s                  6     -0.797287  2 H  s          
+     7     -0.797287  3 H  s                  5      0.742437  1 O  pz         
+ 
  Vector    7  Occ=0.000000D+00  E= 7.425787D-01
-              MO Center= -2.2D-34,  6.6D-15,  2.3D-01, r^2= 1.0D+00
+              MO Center= -5.8D-34, -1.1D-14,  2.3D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.990661  1 O  py                 6     -0.838899  2 H  s          
      7      0.838899  3 H  s          
-
+ 
 
  center of mass
  --------------
@@ -396,7 +391,7 @@ task tce gradient
            6.315769699608           0.000000000000           0.000000000000
            0.000000000000           2.194332428604           0.000000000000
            0.000000000000           0.000000000000           4.121437271004
-
+ 
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -405,31 +400,28 @@ task tce gradient
     1 O    8     8.37   2.00  1.83  4.54
     2 H    1     0.82   0.82
     3 H    1     0.82   0.82
-
+ 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
-
+ 
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
-     0   0 0 0      0.000000      0.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
+     0   0 0 0     -0.000000      0.000000     10.000000
+ 
+     1   1 0 0     -0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
      1   0 0 1      0.679135      0.000000      0.000000
-
+ 
      2   2 0 0     -4.530864      0.000000      0.000000
      2   1 1 0      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000
      2   0 2 0     -3.240264      0.000000      4.089437
      2   0 1 1      0.000000      0.000000      0.000000
      2   0 0 2     -4.009875      0.000000      1.961339
-
-
- Parallel integral file used       1 records with       0 large values
-
+ 
                    NWChem Extensible Many-Electron Theory Module
                    ---------------------------------------------
-
+ 
               ======================================================
                    This portion of the program was automatically
                   generated by a Tensor Contraction Engine (TCE).
@@ -439,7 +431,7 @@ task tce gradient
                       TCE is a product of Battelle and PNNL.
               Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
               ======================================================
-
+ 
             General Information
             -------------------
       Number of processors :     1
@@ -460,7 +452,7 @@ task tce gradient
         Use of symmetry is : off
       Symmetry adaption is : off
          Schwarz screening : 0.10D-09
-
+ 
           Correlation Information
           -----------------------
           Calculation type : Coupled-cluster singles & doubles                           
@@ -480,13 +472,34 @@ task tce gradient
       Symmetry restriction : off
    Dipole & oscillator str : off
                 I/O scheme : Global Array Library
-
+        L-threshold :  0.10D-06
+        EOM-threshold :  0.10D-06
+ no EOMCCSD initial starts read in
+ TCE RESTART OPTIONS
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      F
+ nacto:                          0
+ nrotv:                          0
+ nrot:                           0
+ 
             Memory Information
             ------------------
           Available GA space size is      98303951 doubles
-          Available MA space size is      98303156 doubles
-
- Maximum block size        63 doubles
+          Available MA space size is      98303068 doubles
+ 
+ Maximum block size        32 doubles
 
  tile_dim =      5
 
@@ -500,88 +513,78 @@ task tce gradient
  Global array virtual files algorithm will be used
 
  Parallel file system coherency ......... OK
-
- #quartets = 1.200D+02 #integrals = 2.560D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
+ 
  Fock matrix recomputed
  1-e file size   =               49
- 1-e file name   = ./h2o.f1            
- Cpu & wall time / sec            0.0            0.1
-
+ 1-e file name   = ./h2o.f1
+ Cpu & wall time / sec            0.0            0.0
+ 
  tce_ao2e: fast2e=1
  half-transformed integrals in memory
-
+ 
  2-e (intermediate) file size =            6223
- 2-e (intermediate) file name = ./h2o.v2i           
+ 2-e (intermediate) file name = ./h2o.v2i
  Cpu & wall time / sec            0.0            0.0
-
+ 
  tce_mo2e: fast2e=1
  2-e integrals stored in memory
-
+ 
  2-e file size   =             3922
- 2-e file name   = ./h2o.v2            
+ 2-e file name   = ./h2o.v2
  Cpu & wall time / sec            0.0            0.0
- do_pt =   F
- do_lam_pt =   F
- do_cr_pt =   F
- do_lcr_pt =   F
- do_2t_pt =   F
- T1-number-of-tasks                        1
-
+ T1-number-of-tasks                     1
+ 
  t1 file size   =               10
- t1 file name   = ./h2o.t1            
+ t1 file name   = ./h2o.t1
  t1 file handle =       -999
- T2-number-of-boxes                        2
-
+ T2-number-of-boxes                     2
+ 
  t2 file size   =              200
- t2 file name   = ./h2o.t2            
+ t2 file name   = ./h2o.t2
  t2 file handle =       -996
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0887686259327  -0.0354710145279     0.0     0.0     0.0
-    2   0.0306810444502  -0.0449050469722     0.0     0.0     0.0
-    3   0.0118459069592  -0.0477388948458     0.0     0.0     0.0
-    4   0.0048581229455  -0.0487166982141     0.0     0.0     0.0
-    5   0.0020873282673  -0.0490841436897     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                        5                        5
-    6   0.0000644327646  -0.0493369305373     0.0     0.0     0.0
-    7   0.0000206933947  -0.0493364886121     0.0     0.0     0.0
-    8   0.0000099080820  -0.0493367377564     0.0     0.0     0.0
-    9   0.0000049459631  -0.0493368681818     0.0     0.0     0.0
-   10   0.0000024986008  -0.0493369350349     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                       10                        5
-   11   0.0000001656560  -0.0493370018840     0.0     0.0     0.0
-   12   0.0000000560529  -0.0493370133158     0.0     0.0     0.0
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0887686259320  -0.0354710145272     0.0     0.0
+    2   0.0306810444497  -0.0449050469713     0.0     0.0
+    3   0.0118459069589  -0.0477388948448     0.0     0.0
+    4   0.0048581229453  -0.0487166982131     0.0     0.0
+    5   0.0020873282672  -0.0490841436887     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                     5                     5
+    6   0.0000644327646  -0.0493369305362     0.0     0.0
+    7   0.0000206933947  -0.0493364886111     0.0     0.0
+    8   0.0000099080820  -0.0493367377554     0.0     0.0
+    9   0.0000049459631  -0.0493368681808     0.0     0.0
+   10   0.0000024986008  -0.0493369350339     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    10                     5
+   11   0.0000001656560  -0.0493370018829     0.0     0.0
+   12   0.0000000560529  -0.0493370133147     0.0     0.0
  -----------------------------------------------------------------
  Iterations converged
- CCSD correlation energy / hartree =        -0.049337013315753
- CCSD total energy / hartree       =       -75.012242419560370
+ CCSD correlation energy / hartree =        -0.049337013314712
+ CCSD total energy / hartree       =       -75.012242419485744
 
  Singles contributions
 
  Doubles contributions
-
+ 
  Ground-state symmetry is a   
-
+ 
  =========================================
  Excited-state calculation ( a   symmetry)
  =========================================
  Dim. of EOMCC iter. space      500
-
+ 
  x1 file size   =               10
-
+ 
  x2 file size   =              200
- EOMCCSD SOLVER TYPE 1
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.998183380807496     
 
  No. of initial right vectors    1
 
@@ -591,59 +594,2011 @@ task tce gradient
  --------------------------------------------------------------
 
  Iteration   1 using    1 trial vectors
-   0.3412084923025   0.5111969304272   13.91038     0.0     0.0
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3412084923057   0.5111969304435   13.91038     0.0     0.0
 
  Iteration   2 using    2 trial vectors
-   0.0599987194272   0.4590879289862   12.49242     0.0     0.0
+   0.0599987194283   0.4590879290026   12.49242     0.0     0.0
 
  Iteration   3 using    3 trial vectors
-   0.0240953888452   0.4575683401678   12.45107     0.0     0.0
+   0.0240953888449   0.4575683401841   12.45107     0.0     0.0
 
  Iteration   4 using    4 trial vectors
-   0.0092993199975   0.4574965939148   12.44912     0.0     0.0
+   0.0092993199971   0.4574965939311   12.44912     0.0     0.0
 
  Iteration   5 using    5 trial vectors
-   0.0010734899291   0.4574813935574   12.44871     0.0     0.0
+   0.0010734899291   0.4574813935736   12.44871     0.0     0.0
 
  Iteration   6 using    6 trial vectors
-   0.0002505865968   0.4574806773975   12.44869     0.0     0.0
+   0.0002505865968   0.4574806774138   12.44869     0.0     0.0
 
  Iteration   7 using    7 trial vectors
-   0.0000777895751   0.4574803626391   12.44868     0.0     0.0
+   0.0000777895751   0.4574803626554   12.44868     0.0     0.0
 
  Iteration   8 using    8 trial vectors
-   0.0000034545309   0.4574803637636   12.44868     0.0     0.0
+   0.0000034545309   0.4574803637798   12.44868     0.0     0.0
 
  Iteration   9 using    9 trial vectors
-   0.0000000000000   0.4574803768470   12.44868     0.0     0.0
+   0.0000000000000   0.4574803768632   12.44868     0.0     0.0
  --------------------------------------------------------------
  Iterations converged
+ ------------------
+
+ Excited state root  1
+ Excitation energy / hartree =        0.457480376863242
+                   / eV      =       12.448679742802964
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     6a   (alpha) ---     5a   (alpha)       -0.9501100826
+     6a   (alpha) ---     5a   (alpha)        0.9501100826
 
  Doubles contributions
-     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1035473259
-     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1309853447
-     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1309853447
-     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1035473259
-
- Parallel integral file used       1 records with       0 large values
-
+     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1035473259
+     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1309853447
+     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1309853447
+     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1035473259
  Reference energy         -74.55476204
 
 
  Saving state for tce with suffix numg
         ./h2o.movecs
-
+ 
  Finite difference step  1.00000D-02
  Use five point formula F
 
                                  NWChem SCF Module
                                  -----------------
+ 
+ 
+
+  ao basis        = "ao basis"
+  functions       =     7
+  atoms           =     3
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2o.movecs
+  output vectors  = ./h2o.movecs
+  use symmetry    = F
+  symmetry adapt  = F
 
 
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           sto-3g                  1        1   1s
+ O                           sto-3g                  3        5   2s1p
+
+
+
+ Forming initial guess at       0.2s
+
+
+ Loading old vectors from job with title :
+
+
+
+
+ Starting SCF solution at       0.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-10
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-10
+ ----------------------------------------------
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -74.9631637254  5.86D-03  3.35D-03      0.2
+                 2      -74.9631654021  2.22D-05  1.28D-05      0.2
+                 3      -74.9631654022  6.11D-11  4.27D-11      0.2
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -74.963165402213
+      One-electron energy =   -122.332176946649
+      Two-electron energy =     38.197294010393
+ Nuclear repulsion energy =      9.171717534043
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.2417
+    2   -1.2669
+    3   -0.6170
+    4   -0.4522
+    5   -0.3909
+    6    0.6028
+    7    0.7403
+ 
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.266938D+00
+              MO Center= -3.3D-19,  4.0D-03,  7.1D-02, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.834406  1 O  s                  1     -0.232895  1 O  s          
+     6      0.159695  2 H  s                  7      0.157497  3 H  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-6.170183D-01
+              MO Center=  2.3D-19, -1.3D-03,  1.4D-01, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.606043  1 O  py                 6      0.445065  2 H  s          
+     7     -0.444997  3 H  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-4.521904D-01
+              MO Center= -1.4D-17,  1.7D-04, -1.6D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.776880  1 O  pz                 2     -0.535433  1 O  s          
+     7      0.280383  3 H  s                  6      0.276704  2 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-3.909243D-01
+              MO Center=  1.4D-17,  2.0D-03, -1.2D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.000000  1 O  px         
+ 
+ Vector    6  Occ=0.000000D+00  E= 6.028470D-01
+              MO Center= -3.7D-20, -2.4D-02,  3.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.880763  1 O  s                  7     -0.811717  3 H  s          
+     6     -0.779125  2 H  s                  5      0.740766  1 O  pz         
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.402663D-01
+              MO Center=  1.0D-21,  2.6D-02,  2.3D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.989607  1 O  py                 6     -0.856104  2 H  s          
+     7      0.816320  3 H  s          
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00311880 z =  -0.09756291
+
+ moments of inertia (a.u.)
+ ------------------
+           6.351405249596           0.000000000000           0.000000000000
+           0.000000000000           2.194602954747           0.015342974004
+           0.000000000000           0.015342974004           4.156802294849
+ 
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 O    8     8.36   2.00  1.83  4.54
+    2 H    1     0.82   0.82
+    3 H    1     0.82   0.82
+ 
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+ 
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0      0.000000      0.000000     10.000000
+ 
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0      0.000302      0.000000      0.026236
+     1   0 0 1      0.677215      0.000000     -0.000313
+ 
+     2   2 0 0     -4.532407      0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0     -3.233881      0.000000      4.124591
+     2   0 1 1      0.000142      0.000000     -0.014128
+     2   0 0 2     -4.012535      0.000000      1.961581
+ 
+                   NWChem Extensible Many-Electron Theory Module
+                   ---------------------------------------------
+ 
+              ======================================================
+                   This portion of the program was automatically
+                  generated by a Tensor Contraction Engine (TCE).
+                  The development of this portion of the program
+                 and TCE was supported by US Department of Energy,
+                Office of Science, Office of Basic Energy Science.
+                      TCE is a product of Battelle and PNNL.
+              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
+              ======================================================
+ 
+            General Information
+            -------------------
+      Number of processors :     1
+         Wavefunction type : Restricted Hartree-Fock
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+           No. of orbitals :    14
+            Alpha orbitals :     7
+             Beta orbitals :     7
+        Alpha frozen cores :     0
+         Beta frozen cores :     0
+     Alpha frozen virtuals :     0
+      Beta frozen virtuals :     0
+         Spin multiplicity : singlet 
+    Number of AO functions :     7
+       Number of AO shells :     5
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening : 0.10D-09
+ 
+          Correlation Information
+          -----------------------
+          Calculation type : Coupled-cluster singles & doubles                           
+   Perturbative correction : none                                                        
+            Max iterations :      100
+        Residual threshold : 0.10D-06
+     T(0) DIIS level shift : 0.00D+00
+     L(0) DIIS level shift : 0.00D+00
+     T(1) DIIS level shift : 0.00D+00
+     L(1) DIIS level shift : 0.00D+00
+     T(R) DIIS level shift : 0.00D+00
+     T(I) DIIS level shift : 0.00D+00
+   CC-T/L Amplitude update :  5-th order DIIS
+     No. of excited states :     1
+               Target root :     1
+           Target symmetry : none
+      Symmetry restriction : off
+   Dipole & oscillator str : off
+                I/O scheme : Global Array Library
+        L-threshold :  0.10D-06
+        EOM-threshold :  0.10D-06
+ no EOMCCSD initial starts read in
+ TCE RESTART OPTIONS
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      F
+ nacto:                          0
+ nrotv:                          0
+ nrot:                           0
+ 
+            Memory Information
+            ------------------
+          Available GA space size is      98303951 doubles
+          Available MA space size is      98303068 doubles
+ 
+ Maximum block size        32 doubles
+
+ tile_dim =      5
+
+ Block   Spin    Irrep     Size     Offset   Alpha
+ -------------------------------------------------
+   1    alpha     a      5 doubles       0       1
+   2    beta      a      5 doubles       5       1
+   3    alpha     a      2 doubles      10       3
+   4    beta      a      2 doubles      12       3
+
+ Global array virtual files algorithm will be used
+
+ Parallel file system coherency ......... OK
+ 
+ Fock matrix recomputed
+ 1-e file size   =               49
+ 1-e file name   = ./h2o.f1
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_ao2e: fast2e=1
+ half-transformed integrals in memory
+ 
+ 2-e (intermediate) file size =            6223
+ 2-e (intermediate) file name = ./h2o.v2i
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_mo2e: fast2e=1
+ 2-e integrals stored in memory
+ 
+ 2-e file size   =             3922
+ 2-e file name   = ./h2o.v2
+ Cpu & wall time / sec            0.0            0.0
+ T1-number-of-tasks                     1
+ 
+ t1 file size   =               10
+ t1 file name   = ./h2o.t1
+ t1 file handle =       -999
+ T2-number-of-boxes                     2
+ 
+ t2 file size   =              200
+ t2 file name   = ./h2o.t2
+ t2 file handle =       -996
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0890248020191  -0.0356493255914     0.0     0.0
+    2   0.0308426861772  -0.0451482501343     0.0     0.0
+    3   0.0119368083675  -0.0480078880583     0.0     0.0
+    4   0.0049076781654  -0.0489971427377     0.0     0.0
+    5   0.0021144105803  -0.0493698778643     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                     5                     5
+    6   0.0000652745138  -0.0496275245265     0.0     0.0
+    7   0.0000210564797  -0.0496270802483     0.0     0.0
+    8   0.0000100963930  -0.0496273333032     0.0     0.0
+    9   0.0000050453066  -0.0496274658841     0.0     0.0
+   10   0.0000025517895  -0.0496275340509     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    10                     5
+   11   0.0000001706008  -0.0496276025518     0.0     0.0
+   12   0.0000000579086  -0.0496276143646     0.0     0.0
+ -----------------------------------------------------------------
+ Iterations converged
+ CCSD correlation energy / hartree =        -0.049627614364563
+ CCSD total energy / hartree       =       -75.012793016577731
+
+ Singles contributions
+
+ Doubles contributions
+ 
+ Ground-state symmetry is a   
+ 
+ =========================================
+ Excited-state calculation ( a   symmetry)
+ =========================================
+ Dim. of EOMCC iter. space      500
+ 
+ x1 file size   =               10
+ 
+ x2 file size   =              200
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.994771312842243     
+
+ No. of initial right vectors    1
+
+ EOM-CCSD right-hand side iterations
+ --------------------------------------------------------------
+      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
+ --------------------------------------------------------------
+
+ Iteration   1 using    1 trial vectors
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3415388941211   0.5082275457412   13.82958     0.0     0.0
+
+ Iteration   2 using    2 trial vectors
+   0.0602639748123   0.4558015384650   12.40300     0.0     0.0
+
+ Iteration   3 using    3 trial vectors
+   0.0241951766972   0.4542651994911   12.36119     0.0     0.0
+
+ Iteration   4 using    4 trial vectors
+   0.0096470398360   0.4541916242627   12.35919     0.0     0.0
+
+ Iteration   5 using    5 trial vectors
+   0.0015061496453   0.4541745507119   12.35872     0.0     0.0
+
+ Iteration   6 using    6 trial vectors
+   0.0009074477178   0.4541720038632   12.35865     0.0     0.0
+
+ Iteration   7 using    7 trial vectors
+   0.0012320551593   0.4541685093062   12.35856     0.0     0.0
+
+ Iteration   8 using    8 trial vectors
+   0.0007793706805   0.4541688822181   12.35857     0.0     0.0
+
+ Iteration   9 using    9 trial vectors
+   0.0000177822440   0.4541689802841   12.35857     0.0     0.0
+
+ Iteration  10 using   10 trial vectors
+   0.0000008289038   0.4541689065909   12.35857     0.0     0.0
+
+ Iteration  11 using   11 trial vectors
+   0.0000001957256   0.4541689078374   12.35857     0.0     0.0
+
+ Iteration  12 using   12 trial vectors
+   0.0000000826848   0.4541689078708   12.35857     0.0     0.0
+ --------------------------------------------------------------
+ Iterations converged
+ ------------------
+
+ Excited state root  1
+ Excitation energy / hartree =        0.454168907870758
+                   / eV      =       12.358570048375595
+ largest EOMCCSD amplitudes: R1 and R2
+
+ Singles contributions
+     6a   (alpha) ---     5a   (alpha)       -0.9495582085
+
+ Doubles contributions
+     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1039531839
+     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1312282464
+     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1312282464
+     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1039531839
+ step     1 energy         -74.55862411
+                                 NWChem SCF Module
+                                 -----------------
+ 
+ 
+
+  ao basis        = "ao basis"
+  functions       =     7
+  atoms           =     3
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2o.movecs
+  output vectors  = ./h2o.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           sto-3g                  1        1   1s
+ O                           sto-3g                  3        5   2s1p
+
+
+
+ Forming initial guess at       0.3s
+
+
+ Loading old vectors from job with title :
+
+
+
+
+ Starting SCF solution at       0.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-10
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-10
+ ----------------------------------------------
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -74.9625556998  5.93D-03  3.37D-03      0.3
+                 2      -74.9625574330  2.24D-05  1.23D-05      0.3
+                 3      -74.9625574330  5.48D-11  2.80D-11      0.4
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -74.962557433045
+      One-electron energy =   -122.416906827113
+      Two-electron energy =     38.231954378253
+ Nuclear repulsion energy =      9.222395015815
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.2418
+    2   -1.2702
+    3   -0.6190
+    4   -0.4539
+    5   -0.3916
+    6    0.6088
+    7    0.7450
+ 
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.270165D+00
+              MO Center= -3.0D-19, -4.0D-03,  7.4D-02, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.832406  1 O  s                  1     -0.232657  1 O  s          
+     7      0.159962  3 H  s                  6      0.157758  2 H  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-6.189878D-01
+              MO Center= -2.1D-19,  1.3D-03,  1.4D-01, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.606913  1 O  py                 6      0.444950  2 H  s          
+     7     -0.444967  3 H  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-4.539455D-01
+              MO Center= -1.3D-17, -2.2D-04, -1.6D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.776554  1 O  pz                 2     -0.538519  1 O  s          
+     6      0.278815  2 H  s                  7      0.275174  3 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-3.916303D-01
+              MO Center=  1.3D-17, -2.0D-03, -1.2D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.000000  1 O  px         
+ 
+ Vector    6  Occ=0.000000D+00  E= 6.088447D-01
+              MO Center= -3.7D-20,  2.5D-02,  3.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.888743  1 O  s                  6     -0.815346  2 H  s          
+     7     -0.782005  3 H  s                  5      0.743656  1 O  pz         
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.450413D-01
+              MO Center= -1.1D-21, -2.6D-02,  2.3D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.991219  1 O  py                 7      0.861583  3 H  s          
+     6     -0.821035  2 H  s          
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =  -0.00311880 z =  -0.09748838
+
+ moments of inertia (a.u.)
+ ------------------
+           6.280406408548           0.000000000000           0.000000000000
+           0.000000000000           2.194070406082          -0.015305869865
+           0.000000000000          -0.015305869865           4.086336002466
+ 
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 O    8     8.37   2.00  1.83  4.54
+    2 H    1     0.82   0.82
+    3 H    1     0.81   0.81
+ 
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+ 
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0      0.000000      0.000000     10.000000
+ 
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000283      0.000000     -0.026236
+     1   0 0 1      0.681072      0.000000      0.000313
+ 
+     2   2 0 0     -4.529308      0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0     -3.246634      0.000000      4.054672
+     2   0 1 1     -0.000149      0.000000      0.014090
+     2   0 0 2     -4.007189      0.000000      1.961105
+ 
+                   NWChem Extensible Many-Electron Theory Module
+                   ---------------------------------------------
+ 
+              ======================================================
+                   This portion of the program was automatically
+                  generated by a Tensor Contraction Engine (TCE).
+                  The development of this portion of the program
+                 and TCE was supported by US Department of Energy,
+                Office of Science, Office of Basic Energy Science.
+                      TCE is a product of Battelle and PNNL.
+              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
+              ======================================================
+ 
+            General Information
+            -------------------
+      Number of processors :     1
+         Wavefunction type : Restricted Hartree-Fock
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+           No. of orbitals :    14
+            Alpha orbitals :     7
+             Beta orbitals :     7
+        Alpha frozen cores :     0
+         Beta frozen cores :     0
+     Alpha frozen virtuals :     0
+      Beta frozen virtuals :     0
+         Spin multiplicity : singlet 
+    Number of AO functions :     7
+       Number of AO shells :     5
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening : 0.10D-09
+ 
+          Correlation Information
+          -----------------------
+          Calculation type : Coupled-cluster singles & doubles                           
+   Perturbative correction : none                                                        
+            Max iterations :      100
+        Residual threshold : 0.10D-06
+     T(0) DIIS level shift : 0.00D+00
+     L(0) DIIS level shift : 0.00D+00
+     T(1) DIIS level shift : 0.00D+00
+     L(1) DIIS level shift : 0.00D+00
+     T(R) DIIS level shift : 0.00D+00
+     T(I) DIIS level shift : 0.00D+00
+   CC-T/L Amplitude update :  5-th order DIIS
+     No. of excited states :     1
+               Target root :     1
+           Target symmetry : none
+      Symmetry restriction : off
+   Dipole & oscillator str : off
+                I/O scheme : Global Array Library
+        L-threshold :  0.10D-06
+        EOM-threshold :  0.10D-06
+ no EOMCCSD initial starts read in
+ TCE RESTART OPTIONS
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      F
+ nacto:                          0
+ nrotv:                          0
+ nrot:                           0
+ 
+            Memory Information
+            ------------------
+          Available GA space size is      98303951 doubles
+          Available MA space size is      98303068 doubles
+ 
+ Maximum block size        32 doubles
+
+ tile_dim =      5
+
+ Block   Spin    Irrep     Size     Offset   Alpha
+ -------------------------------------------------
+   1    alpha     a      5 doubles       0       1
+   2    beta      a      5 doubles       5       1
+   3    alpha     a      2 doubles      10       3
+   4    beta      a      2 doubles      12       3
+
+ Global array virtual files algorithm will be used
+
+ Parallel file system coherency ......... OK
+ 
+ Fock matrix recomputed
+ 1-e file size   =               49
+ 1-e file name   = ./h2o.f1
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_ao2e: fast2e=1
+ half-transformed integrals in memory
+ 
+ 2-e (intermediate) file size =            6223
+ 2-e (intermediate) file name = ./h2o.v2i
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_mo2e: fast2e=1
+ 2-e integrals stored in memory
+ 
+ 2-e file size   =             3922
+ 2-e file name   = ./h2o.v2
+ Cpu & wall time / sec            0.0            0.0
+ T1-number-of-tasks                     1
+ 
+ t1 file size   =               10
+ t1 file name   = ./h2o.t1
+ t1 file handle =       -999
+ T2-number-of-boxes                     2
+ 
+ t2 file size   =              200
+ t2 file name   = ./h2o.t2
+ t2 file handle =       -996
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0885149387240  -0.0352952658270     0.0     0.0
+    2   0.0305220261877  -0.0446655084433     0.0     0.0
+    3   0.0117568810542  -0.0474741022711     0.0     0.0
+    4   0.0048097576848  -0.0484407386712     0.0     0.0
+    5   0.0020609821498  -0.0488030435406     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                     5                     5
+    6   0.0000636742064  -0.0490511351606     0.0     0.0
+    7   0.0000203813750  -0.0490506951789     0.0     0.0
+    8   0.0000097469795  -0.0490509404608     0.0     0.0
+    9   0.0000048611601  -0.0490510687993     0.0     0.0
+   10   0.0000024532918  -0.0490511344024     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    10                     5
+   11   0.0000001611289  -0.0490511997146     0.0     0.0
+   12   0.0000000543553  -0.0490512107957     0.0     0.0
+ -----------------------------------------------------------------
+ Iterations converged
+ CCSD correlation energy / hartree =        -0.049051210795737
+ CCSD total energy / hartree       =       -75.011608643840745
+
+ Singles contributions
+
+ Doubles contributions
+ 
+ Ground-state symmetry is a   
+ 
+ =========================================
+ Excited-state calculation ( a   symmetry)
+ =========================================
+ Dim. of EOMCC iter. space      500
+ 
+ x1 file size   =               10
+ 
+ x2 file size   =              200
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =    1.00147495362803     
+
+ No. of initial right vectors    1
+
+ EOM-CCSD right-hand side iterations
+ --------------------------------------------------------------
+      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
+ --------------------------------------------------------------
+
+ Iteration   1 using    1 trial vectors
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3408665405730   0.5140211265574   13.98723     0.0     0.0
+
+ Iteration   2 using    2 trial vectors
+   0.0598327127294   0.4622073690302   12.57731     0.0     0.0
+
+ Iteration   3 using    3 trial vectors
+   0.0240851999525   0.4606964382577   12.53619     0.0     0.0
+
+ Iteration   4 using    4 trial vectors
+   0.0094988109684   0.4606233195370   12.53420     0.0     0.0
+
+ Iteration   5 using    5 trial vectors
+   0.0014975705028   0.4606062565648   12.53374     0.0     0.0
+
+ Iteration   6 using    6 trial vectors
+   0.0009510113672   0.4606035554062   12.53367     0.0     0.0
+
+ Iteration   7 using    7 trial vectors
+   0.0012552460306   0.4605999456310   12.53357     0.0     0.0
+
+ Iteration   8 using    8 trial vectors
+   0.0007914041966   0.4606003214614   12.53358     0.0     0.0
+
+ Iteration   9 using    9 trial vectors
+   0.0000178210022   0.4606004209230   12.53358     0.0     0.0
+
+ Iteration  10 using   10 trial vectors
+   0.0000008136892   0.4606003489917   12.53358     0.0     0.0
+
+ Iteration  11 using   11 trial vectors
+   0.0000001984580   0.4606003501586   12.53358     0.0     0.0
+
+ Iteration  12 using   12 trial vectors
+   0.0000000817460   0.4606003501961   12.53358     0.0     0.0
+ --------------------------------------------------------------
+ Iterations converged
+ ------------------
+
+ Excited state root  1
+ Excitation energy / hartree =        0.460600350196055
+                   / eV      =       12.533578572983570
+ largest EOMCCSD amplitudes: R1 and R2
+
+ Singles contributions
+     6a   (alpha) ---     5a   (alpha)       -0.9504522478
+
+ Doubles contributions
+     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1028352174
+     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1303934030
+     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1303934030
+     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1028352174
+ step    -1 energy         -74.55100829
+            gradient        -0.380791
+                                 NWChem SCF Module
+                                 -----------------
+ 
+ 
+
+  ao basis        = "ao basis"
+  functions       =     7
+  atoms           =     3
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2o.movecs
+  output vectors  = ./h2o.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           sto-3g                  1        1   1s
+ O                           sto-3g                  3        5   2s1p
+
+
+
+ Forming initial guess at       0.5s
+
+
+ Loading old vectors from job with title :
+
+
+
+
+ Starting SCF solution at       0.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-10
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-10
+ ----------------------------------------------
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -74.9629953038  7.53D-03  5.77D-03      0.5
+                 2      -74.9629983542  2.48D-05  1.91D-05      0.5
+                 3      -74.9629983543  4.48D-11  2.74D-11      0.5
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -74.962998354276
+      One-electron energy =   -122.350846960920
+      Two-electron energy =     38.204980176793
+ Nuclear repulsion energy =      9.182868429852
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.2417
+    2   -1.2676
+    3   -0.6175
+    4   -0.4525
+    5   -0.3911
+    6    0.6040
+    7    0.7415
+ 
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.267643D+00
+              MO Center=  4.3D-19, -6.8D-03,  7.2D-02, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.833957  1 O  s                  1     -0.232842  1 O  s          
+     7      0.160546  3 H  s                  6      0.156765  2 H  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-6.174662D-01
+              MO Center= -1.7D-19,  2.2D-03,  1.4D-01, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.606206  1 O  py                 6      0.444945  2 H  s          
+     7     -0.445042  3 H  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-4.525435D-01
+              MO Center=  1.9D-17, -3.1D-04, -1.6D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.776834  1 O  pz                 2     -0.536049  1 O  s          
+     6      0.281345  2 H  s                  7      0.275037  3 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-3.910721D-01
+              MO Center= -1.9D-17, -3.4D-03, -1.2D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.000000  1 O  px         
+ 
+ Vector    6  Occ=0.000000D+00  E= 6.040127D-01
+              MO Center= -3.6D-20,  4.2D-02,  3.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.881913  1 O  s                  6     -0.823773  2 H  s          
+     7     -0.767580  3 H  s                  5      0.740877  1 O  pz         
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.414858D-01
+              MO Center= -1.9D-21, -4.5D-02,  2.3D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.989521  1 O  py                 7      0.871308  3 H  s          
+     6     -0.802746  2 H  s          
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =  -0.00536121 z =  -0.09746334
+
+ moments of inertia (a.u.)
+ ------------------
+           6.336026088902           0.000000000000           0.000000000000
+           0.000000000000           2.193899799168          -0.026358638298
+           0.000000000000          -0.026358638298           4.142126289734
+ 
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 O    8     8.37   2.00  1.83  4.54
+    2 H    1     0.82   0.82
+    3 H    1     0.82   0.82
+ 
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+ 
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000     10.000000
+ 
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000512      0.000000     -0.045099
+     1   0 0 1      0.678037      0.000000      0.000524
+ 
+     2   2 0 0     -4.531717      0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0     -3.236366      0.000000      4.110153
+     2   0 1 1     -0.000246      0.000000      0.024267
+     2   0 0 2     -4.011394      0.000000      1.960954
+ 
+                   NWChem Extensible Many-Electron Theory Module
+                   ---------------------------------------------
+ 
+              ======================================================
+                   This portion of the program was automatically
+                  generated by a Tensor Contraction Engine (TCE).
+                  The development of this portion of the program
+                 and TCE was supported by US Department of Energy,
+                Office of Science, Office of Basic Energy Science.
+                      TCE is a product of Battelle and PNNL.
+              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
+              ======================================================
+ 
+            General Information
+            -------------------
+      Number of processors :     1
+         Wavefunction type : Restricted Hartree-Fock
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+           No. of orbitals :    14
+            Alpha orbitals :     7
+             Beta orbitals :     7
+        Alpha frozen cores :     0
+         Beta frozen cores :     0
+     Alpha frozen virtuals :     0
+      Beta frozen virtuals :     0
+         Spin multiplicity : singlet 
+    Number of AO functions :     7
+       Number of AO shells :     5
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening : 0.10D-09
+ 
+          Correlation Information
+          -----------------------
+          Calculation type : Coupled-cluster singles & doubles                           
+   Perturbative correction : none                                                        
+            Max iterations :      100
+        Residual threshold : 0.10D-06
+     T(0) DIIS level shift : 0.00D+00
+     L(0) DIIS level shift : 0.00D+00
+     T(1) DIIS level shift : 0.00D+00
+     L(1) DIIS level shift : 0.00D+00
+     T(R) DIIS level shift : 0.00D+00
+     T(I) DIIS level shift : 0.00D+00
+   CC-T/L Amplitude update :  5-th order DIIS
+     No. of excited states :     1
+               Target root :     1
+           Target symmetry : none
+      Symmetry restriction : off
+   Dipole & oscillator str : off
+                I/O scheme : Global Array Library
+        L-threshold :  0.10D-06
+        EOM-threshold :  0.10D-06
+ no EOMCCSD initial starts read in
+ TCE RESTART OPTIONS
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      F
+ nacto:                          0
+ nrotv:                          0
+ nrot:                           0
+ 
+            Memory Information
+            ------------------
+          Available GA space size is      98303951 doubles
+          Available MA space size is      98303068 doubles
+ 
+ Maximum block size        32 doubles
+
+ tile_dim =      5
+
+ Block   Spin    Irrep     Size     Offset   Alpha
+ -------------------------------------------------
+   1    alpha     a      5 doubles       0       1
+   2    beta      a      5 doubles       5       1
+   3    alpha     a      2 doubles      10       3
+   4    beta      a      2 doubles      12       3
+
+ Global array virtual files algorithm will be used
+
+ Parallel file system coherency ......... OK
+ 
+ Fock matrix recomputed
+ 1-e file size   =               49
+ 1-e file name   = ./h2o.f1
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_ao2e: fast2e=1
+ half-transformed integrals in memory
+ 
+ 2-e (intermediate) file size =            6223
+ 2-e (intermediate) file name = ./h2o.v2i
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_mo2e: fast2e=1
+ 2-e integrals stored in memory
+ 
+ 2-e file size   =             3922
+ 2-e file name   = ./h2o.v2
+ Cpu & wall time / sec            0.0            0.0
+ T1-number-of-tasks                     1
+ 
+ t1 file size   =               10
+ t1 file name   = ./h2o.t1
+ t1 file handle =       -999
+ T2-number-of-boxes                     2
+ 
+ t2 file size   =              200
+ t2 file name   = ./h2o.t2
+ t2 file handle =       -996
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0889146955195  -0.0355706235820     0.0     0.0
+    2   0.0307738847440  -0.0450415300846     0.0     0.0
+    3   0.0118982878969  -0.0478901695423     0.0     0.0
+    4   0.0048867604299  -0.0488745663316     0.0     0.0
+    5   0.0021030277356  -0.0492450628098     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                     5                     5
+    6   0.0000649969764  -0.0495006597096     0.0     0.0
+    7   0.0000209552999  -0.0495002159555     0.0     0.0
+    8   0.0000100451743  -0.0495004674061     0.0     0.0
+    9   0.0000050186275  -0.0495005991645     0.0     0.0
+   10   0.0000025376293  -0.0495006668444     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    10                     5
+   11   0.0000001688303  -0.0495007347565     0.0     0.0
+   12   0.0000000572413  -0.0495007464258     0.0     0.0
+ -----------------------------------------------------------------
+ Iterations converged
+ CCSD correlation energy / hartree =        -0.049500746425800
+ CCSD total energy / hartree       =       -75.012499100701490
+
+ Singles contributions
+
+ Doubles contributions
+ 
+ Ground-state symmetry is a   
+ 
+ =========================================
+ Excited-state calculation ( a   symmetry)
+ =========================================
+ Dim. of EOMCC iter. space      500
+ 
+ x1 file size   =               10
+ 
+ x2 file size   =              200
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.996084799330421     
+
+ No. of initial right vectors    1
+
+ EOM-CCSD right-hand side iterations
+ --------------------------------------------------------------
+      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
+ --------------------------------------------------------------
+
+ Iteration   1 using    1 trial vectors
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3413900966601   0.5093273521245   13.85951     0.0     0.0
+
+ Iteration   2 using    2 trial vectors
+   0.0602670341297   0.4570147739690   12.43601     0.0     0.0
+
+ Iteration   3 using    3 trial vectors
+   0.0242556313118   0.4554763348834   12.39415     0.0     0.0
+
+ Iteration   4 using    4 trial vectors
+   0.0101315915340   0.4553997698749   12.39206     0.0     0.0
+
+ Iteration   5 using    5 trial vectors
+   0.0022737828745   0.4553789321398   12.39150     0.0     0.0
+
+ Iteration   6 using    6 trial vectors
+   0.0017175628081   0.4553711442134   12.39128     0.0     0.0
+
+ Iteration   7 using    7 trial vectors
+   0.0015488732668   0.4553639796103   12.39109     0.0     0.0
+
+ Iteration   8 using    8 trial vectors
+   0.0007880253274   0.4553645076713   12.39110     0.0     0.0
+
+ Iteration   9 using    9 trial vectors
+   0.0000191267874   0.4553646117841   12.39111     0.0     0.0
+
+ Iteration  10 using   10 trial vectors
+   0.0000013698004   0.4553645398419   12.39110     0.0     0.0
+
+ Iteration  11 using   11 trial vectors
+   0.0000003317790   0.4553645430336   12.39110     0.0     0.0
+
+ Iteration  12 using   12 trial vectors
+   0.0000001409245   0.4553645431276   12.39110     0.0     0.0
+
+ Iteration  13 using   13 trial vectors
+   0.0000000649107   0.4553645430857   12.39110     0.0     0.0
+ --------------------------------------------------------------
+ Iterations converged
+ ------------------
+
+ Excited state root  1
+ Excitation energy / hartree =        0.455364543085687
+                   / eV      =       12.391104951800138
+ largest EOMCCSD amplitudes: R1 and R2
+
+ Singles contributions
+     6a   (alpha) ---     5a   (alpha)        0.9495600006
+
+ Doubles contributions
+     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1034161770
+     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1307076910
+     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1307076910
+     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1034161770
+ step     2 energy         -74.55713456
+                                 NWChem SCF Module
+                                 -----------------
+ 
+ 
+
+  ao basis        = "ao basis"
+  functions       =     7
+  atoms           =     3
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2o.movecs
+  output vectors  = ./h2o.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           sto-3g                  1        1   1s
+ O                           sto-3g                  3        5   2s1p
+
+
+
+ Forming initial guess at       0.6s
+
+
+ Loading old vectors from job with title :
+
+
+
+
+ Starting SCF solution at       0.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-10
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-10
+ ----------------------------------------------
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -74.9626600097  7.60D-03  5.79D-03      0.6
+                 2      -74.9626631468  2.52D-05  1.92D-05      0.6
+                 3      -74.9626631469  4.47D-11  3.24D-11      0.6
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -74.962663146869
+      One-electron energy =   -122.398453831279
+      Two-electron energy =     38.224347582481
+ Nuclear repulsion energy =      9.211443101929
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.2418
+    2   -1.2695
+    3   -0.6185
+    4   -0.4536
+    5   -0.3915
+    6    0.6074
+    7    0.7441
+ 
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.269488D+00
+              MO Center=  3.3D-19,  6.8D-03,  7.3D-02, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.832826  1 O  s                  1     -0.232706  1 O  s          
+     6      0.160693  2 H  s                  7      0.156907  3 H  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-6.185353D-01
+              MO Center=  1.4D-19, -2.2D-03,  1.4D-01, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.606730  1 O  py                 6      0.444992  2 H  s          
+     7     -0.444942  3 H  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-4.535893D-01
+              MO Center=  1.4D-17,  3.6D-04, -1.6D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.776575  1 O  pz                 2     -0.537859  1 O  s          
+     7      0.280484  3 H  s                  6      0.274209  2 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-3.914878D-01
+              MO Center= -1.4D-17,  3.4D-03, -1.2D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.000000  1 O  px         
+ 
+ Vector    6  Occ=0.000000D+00  E= 6.074293D-01
+              MO Center= -3.8D-20, -4.2D-02,  3.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.886334  1 O  s                  7     -0.825953  3 H  s          
+     6     -0.768989  2 H  s                  5      0.742626  1 O  pz         
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.441044D-01
+              MO Center=  1.7D-21,  4.5D-02,  2.3D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.990347  1 O  py                 6     -0.874576  2 H  s          
+     7      0.805235  3 H  s          
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00536121 z =  -0.09758795
+
+ moments of inertia (a.u.)
+ ------------------
+           6.295923771883           0.000000000000           0.000000000000
+           0.000000000000           2.194790183377           0.026326772056
+           0.000000000000           0.026326772056           4.101133588506
+ 
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 O    8     8.37   2.00  1.83  4.54
+    2 H    1     0.81   0.81
+    3 H    1     0.82   0.82
+ 
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+ 
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000     10.000000
+ 
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0      0.000494      0.000000      0.045099
+     1   0 0 1      0.680269      0.000000     -0.000524
+ 
+     2   2 0 0     -4.529988      0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0     -3.244108      0.000000      4.069478
+     2   0 1 1      0.000253      0.000000     -0.024240
+     2   0 0 2     -4.008331      0.000000      1.961750
+ 
+                   NWChem Extensible Many-Electron Theory Module
+                   ---------------------------------------------
+ 
+              ======================================================
+                   This portion of the program was automatically
+                  generated by a Tensor Contraction Engine (TCE).
+                  The development of this portion of the program
+                 and TCE was supported by US Department of Energy,
+                Office of Science, Office of Basic Energy Science.
+                      TCE is a product of Battelle and PNNL.
+              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
+              ======================================================
+ 
+            General Information
+            -------------------
+      Number of processors :     1
+         Wavefunction type : Restricted Hartree-Fock
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+           No. of orbitals :    14
+            Alpha orbitals :     7
+             Beta orbitals :     7
+        Alpha frozen cores :     0
+         Beta frozen cores :     0
+     Alpha frozen virtuals :     0
+      Beta frozen virtuals :     0
+         Spin multiplicity : singlet 
+    Number of AO functions :     7
+       Number of AO shells :     5
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening : 0.10D-09
+ 
+          Correlation Information
+          -----------------------
+          Calculation type : Coupled-cluster singles & doubles                           
+   Perturbative correction : none                                                        
+            Max iterations :      100
+        Residual threshold : 0.10D-06
+     T(0) DIIS level shift : 0.00D+00
+     L(0) DIIS level shift : 0.00D+00
+     T(1) DIIS level shift : 0.00D+00
+     L(1) DIIS level shift : 0.00D+00
+     T(R) DIIS level shift : 0.00D+00
+     T(I) DIIS level shift : 0.00D+00
+   CC-T/L Amplitude update :  5-th order DIIS
+     No. of excited states :     1
+               Target root :     1
+           Target symmetry : none
+      Symmetry restriction : off
+   Dipole & oscillator str : off
+                I/O scheme : Global Array Library
+        L-threshold :  0.10D-06
+        EOM-threshold :  0.10D-06
+ no EOMCCSD initial starts read in
+ TCE RESTART OPTIONS
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      F
+ nacto:                          0
+ nrotv:                          0
+ nrot:                           0
+ 
+            Memory Information
+            ------------------
+          Available GA space size is      98303951 doubles
+          Available MA space size is      98303068 doubles
+ 
+ Maximum block size        32 doubles
+
+ tile_dim =      5
+
+ Block   Spin    Irrep     Size     Offset   Alpha
+ -------------------------------------------------
+   1    alpha     a      5 doubles       0       1
+   2    beta      a      5 doubles       5       1
+   3    alpha     a      2 doubles      10       3
+   4    beta      a      2 doubles      12       3
+
+ Global array virtual files algorithm will be used
+
+ Parallel file system coherency ......... OK
+ 
+ Fock matrix recomputed
+ 1-e file size   =               49
+ 1-e file name   = ./h2o.f1
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_ao2e: fast2e=1
+ half-transformed integrals in memory
+ 
+ 2-e (intermediate) file size =            6223
+ 2-e (intermediate) file name = ./h2o.v2i
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_mo2e: fast2e=1
+ 2-e integrals stored in memory
+ 
+ 2-e file size   =             3922
+ 2-e file name   = ./h2o.v2
+ Cpu & wall time / sec            0.0            0.0
+ T1-number-of-tasks                     1
+ 
+ t1 file size   =               10
+ t1 file name   = ./h2o.t1
+ t1 file handle =       -999
+ T2-number-of-boxes                     2
+ 
+ t2 file size   =              200
+ t2 file name   = ./h2o.t2
+ t2 file handle =       -996
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0886277774157  -0.0353748839114     0.0     0.0
+    2   0.0305934317508  -0.0447738171065     0.0     0.0
+    3   0.0117969884691  -0.0475937622502     0.0     0.0
+    4   0.0048315068543  -0.0485654236744     0.0     0.0
+    5   0.0020727830296  -0.0489300416568     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                     5                     5
+    6   0.0000640804290  -0.0491802386353     0.0     0.0
+    7   0.0000205642190  -0.0491797972917     0.0     0.0
+    8   0.0000098424259  -0.0491800442058     0.0     0.0
+    9   0.0000049117442  -0.0491801734649     0.0     0.0
+   10   0.0000024804612  -0.0491802396401     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    10                     5
+   11   0.0000001633993  -0.0491803056878     0.0     0.0
+   12   0.0000000551977  -0.0491803169406     0.0     0.0
+ -----------------------------------------------------------------
+ Iterations converged
+ CCSD correlation energy / hartree =        -0.049180316940584
+ CCSD total energy / hartree       =       -75.011843463809086
+
+ Singles contributions
+
+ Doubles contributions
+ 
+ Ground-state symmetry is a   
+ 
+ =========================================
+ Excited-state calculation ( a   symmetry)
+ =========================================
+ Dim. of EOMCC iter. space      500
+ 
+ x1 file size   =               10
+ 
+ x2 file size   =              200
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.999917173084198     
+
+ No. of initial right vectors    1
+
+ EOM-CCSD right-hand side iterations
+ --------------------------------------------------------------
+      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
+ --------------------------------------------------------------
+
+ Iteration   1 using    1 trial vectors
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3409890230500   0.5126230900742   13.94919     0.0     0.0
+
+ Iteration   2 using    2 trial vectors
+   0.0600208383630   0.4606593522696   12.53518     0.0     0.0
+
+ Iteration   3 using    3 trial vectors
+   0.0241978991113   0.4591350919048   12.49371     0.0     0.0
+
+ Iteration   4 using    4 trial vectors
+   0.0100621689357   0.4590587153781   12.49163     0.0     0.0
+
+ Iteration   5 using    5 trial vectors
+   0.0022947908298   0.4590377539535   12.49106     0.0     0.0
+
+ Iteration   6 using    6 trial vectors
+   0.0017638717266   0.4590295971410   12.49084     0.0     0.0
+
+ Iteration   7 using    7 trial vectors
+   0.0015562304055   0.4590223401205   12.49064     0.0     0.0
+
+ Iteration   8 using    8 trial vectors
+   0.0007953846599   0.4590228712928   12.49065     0.0     0.0
+
+ Iteration   9 using    9 trial vectors
+   0.0000191561039   0.4590229767281   12.49066     0.0     0.0
+
+ Iteration  10 using   10 trial vectors
+   0.0000013583204   0.4590229055719   12.49065     0.0     0.0
+
+ Iteration  11 using   11 trial vectors
+   0.0000003344735   0.4590229086578   12.49065     0.0     0.0
+
+ Iteration  12 using   12 trial vectors
+   0.0000001402019   0.4590229087587   12.49065     0.0     0.0
+
+ Iteration  13 using   13 trial vectors
+   0.0000000643406   0.4590229087202   12.49065     0.0     0.0
+ --------------------------------------------------------------
+ Iterations converged
+ ------------------
+
+ Excited state root  1
+ Excitation energy / hartree =        0.459022908720211
+                   / eV      =       12.490654188159805
+ largest EOMCCSD amplitudes: R1 and R2
+
+ Singles contributions
+     6a   (alpha) ---     5a   (alpha)        0.9500595319
+
+ Doubles contributions
+     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1027768415
+     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1302360443
+     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1302360443
+     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1027768415
+ step    -2 energy         -74.55282056
+            gradient        -0.215700
+                                 NWChem SCF Module
+                                 -----------------
+ 
+ 
+
+  ao basis        = "ao basis"
+  functions       =     7
+  atoms           =     3
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2o.movecs
+  output vectors  = ./h2o.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           sto-3g                  1        1   1s
+ O                           sto-3g                  3        5   2s1p
+
+
+
+ Forming initial guess at       0.7s
+
+
+ Loading old vectors from job with title :
+
+
+
+
+ Starting SCF solution at       0.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-10
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-10
+ ----------------------------------------------
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -74.9636115703  9.70D-03  8.27D-03      0.7
+                 2      -74.9636237446  5.71D-05  3.54D-05      0.7
+                 3      -74.9636237449  1.48D-09  1.10D-09      0.7
+                 4      -74.9636237449  1.95D-12  1.40D-12      0.7
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -74.963623744903
+      One-electron energy =   -122.306343897301
+      Two-electron energy =     38.182435450773
+ Nuclear repulsion energy =      9.160284701624
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.2431
+    2   -1.2672
+    3   -0.6149
+    4   -0.4541
+    5   -0.3915
+    6    0.6030
+    7    0.7361
+ 
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.267234D+00
+              MO Center= -6.5D-21, -8.4D-05,  6.8D-02, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.834742  1 O  s                  1     -0.232883  1 O  s          
+     6      0.158329  2 H  s                  7      0.158376  3 H  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-6.149100D-01
+              MO Center= -4.6D-25,  2.6D-05,  1.4D-01, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.607213  1 O  py                 6      0.445612  2 H  s          
+     7     -0.445615  3 H  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-4.540574D-01
+              MO Center= -1.7D-19, -2.9D-06, -1.6D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.773934  1 O  pz                 2     -0.537535  1 O  s          
+     6      0.280078  2 H  s                  7      0.279998  3 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-3.914741D-01
+              MO Center=  2.1D-19, -4.2D-05, -1.2D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.000000  1 O  px         
+ 
+ Vector    6  Occ=0.000000D+00  E= 6.030394D-01
+              MO Center= -3.7D-20,  5.3D-04,  3.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.876716  1 O  s                  6     -0.794067  2 H  s          
+     7     -0.793354  3 H  s                  5      0.745529  1 O  pz         
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.360868D-01
+              MO Center= -6.9D-25, -5.6D-04,  2.3D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.986596  1 O  py                 6     -0.835288  2 H  s          
+     7      0.836151  3 H  s          
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =  -0.00006627 z =  -0.10431955
+
+ moments of inertia (a.u.)
+ ------------------
+           6.364577064517           0.000000000000           0.000000000000
+           0.000000000000           2.243145059415          -0.000328261993
+           0.000000000000          -0.000328261993           4.121432005103
+ 
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 O    8     8.36   2.00  1.83  4.53
+    2 H    1     0.82   0.82
+    3 H    1     0.82   0.82
+ 
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+ 
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000     10.000000
+ 
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000007      0.000000     -0.000558
+     1   0 0 1      0.678627      0.000000     -0.057151
+ 
+     2   2 0 0     -4.533861      0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0     -3.253303      0.000000      4.089432
+     2   0 1 1     -0.000003      0.000000      0.000305
+     2   0 0 2     -4.011750      0.000000      2.005296
+ 
+                   NWChem Extensible Many-Electron Theory Module
+                   ---------------------------------------------
+ 
+              ======================================================
+                   This portion of the program was automatically
+                  generated by a Tensor Contraction Engine (TCE).
+                  The development of this portion of the program
+                 and TCE was supported by US Department of Energy,
+                Office of Science, Office of Basic Energy Science.
+                      TCE is a product of Battelle and PNNL.
+              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
+              ======================================================
+ 
+            General Information
+            -------------------
+      Number of processors :     1
+         Wavefunction type : Restricted Hartree-Fock
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+           No. of orbitals :    14
+            Alpha orbitals :     7
+             Beta orbitals :     7
+        Alpha frozen cores :     0
+         Beta frozen cores :     0
+     Alpha frozen virtuals :     0
+      Beta frozen virtuals :     0
+         Spin multiplicity : singlet 
+    Number of AO functions :     7
+       Number of AO shells :     5
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening : 0.10D-09
+ 
+          Correlation Information
+          -----------------------
+          Calculation type : Coupled-cluster singles & doubles                           
+   Perturbative correction : none                                                        
+            Max iterations :      100
+        Residual threshold : 0.10D-06
+     T(0) DIIS level shift : 0.00D+00
+     L(0) DIIS level shift : 0.00D+00
+     T(1) DIIS level shift : 0.00D+00
+     L(1) DIIS level shift : 0.00D+00
+     T(R) DIIS level shift : 0.00D+00
+     T(I) DIIS level shift : 0.00D+00
+   CC-T/L Amplitude update :  5-th order DIIS
+     No. of excited states :     1
+               Target root :     1
+           Target symmetry : none
+      Symmetry restriction : off
+   Dipole & oscillator str : off
+                I/O scheme : Global Array Library
+        L-threshold :  0.10D-06
+        EOM-threshold :  0.10D-06
+ no EOMCCSD initial starts read in
+ TCE RESTART OPTIONS
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      F
+ nacto:                          0
+ nrotv:                          0
+ nrot:                           0
+ 
+            Memory Information
+            ------------------
+          Available GA space size is      98303951 doubles
+          Available MA space size is      98303068 doubles
+ 
+ Maximum block size        32 doubles
+
+ tile_dim =      5
+
+ Block   Spin    Irrep     Size     Offset   Alpha
+ -------------------------------------------------
+   1    alpha     a      5 doubles       0       1
+   2    beta      a      5 doubles       5       1
+   3    alpha     a      2 doubles      10       3
+   4    beta      a      2 doubles      12       3
+
+ Global array virtual files algorithm will be used
+
+ Parallel file system coherency ......... OK
+ 
+ Fock matrix recomputed
+ 1-e file size   =               49
+ 1-e file name   = ./h2o.f1
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_ao2e: fast2e=1
+ half-transformed integrals in memory
+ 
+ 2-e (intermediate) file size =            6223
+ 2-e (intermediate) file name = ./h2o.v2i
+ Cpu & wall time / sec            0.0            0.0
+ 
+ tce_mo2e: fast2e=1
+ 2-e integrals stored in memory
+ 
+ 2-e file size   =             3922
+ 2-e file name   = ./h2o.v2
+ Cpu & wall time / sec            0.0            0.0
+ T1-number-of-tasks                     1
+ 
+ t1 file size   =               10
+ t1 file name   = ./h2o.t1
+ t1 file handle =       -999
+ T2-number-of-boxes                     2
+ 
+ t2 file size   =              200
+ t2 file name   = ./h2o.t2
+ t2 file handle =       -996
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0891599164061  -0.0358882565408     0.0     0.0
+    2   0.0309278294230  -0.0454397732922     0.0     0.0
+    3   0.0119830147438  -0.0483143600803     0.0     0.0
+    4   0.0049278849372  -0.0493094283049     0.0     0.0
+    5   0.0021215539692  -0.0496846252875     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                     5                     5
+    6   0.0000651015222  -0.0499439405077     0.0     0.0
+    7   0.0000208044329  -0.0499434948355     0.0     0.0
+    8   0.0000099517749  -0.0499437432673     0.0     0.0
+    9   0.0000049682719  -0.0499438723611     0.0     0.0
+   10   0.0000025110984  -0.0499439386711     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    10                     5
+   11   0.0000001693216  -0.0499440052010     0.0     0.0
+   12   0.0000000571873  -0.0499440170328     0.0     0.0
+ -----------------------------------------------------------------
+ Iterations converged
+ CCSD correlation energy / hartree =        -0.049944017032844
+ CCSD total energy / hartree       =       -75.013567761936145
+
+ Singles contributions
+
+ Doubles contributions
+ 
+ Ground-state symmetry is a   
+ 
+ =========================================
+ Excited-state calculation ( a   symmetry)
+ =========================================
+ Dim. of EOMCC iter. space      500
+ 
+ x1 file size   =               10
+ 
+ x2 file size   =              200
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.995513470550324     
+
+ No. of initial right vectors    1
+
+ EOM-CCSD right-hand side iterations
+ --------------------------------------------------------------
+      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
+ --------------------------------------------------------------
+
+ Iteration   1 using    1 trial vectors
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3408234800667   0.5082741302457   13.83085     0.0     0.0
+
+ Iteration   2 using    2 trial vectors
+   0.0601429317067   0.4558705671379   12.40487     0.0     0.0
+
+ Iteration   3 using    3 trial vectors
+   0.0242548285684   0.4543302543530   12.36296     0.0     0.0
+
+ Iteration   4 using    4 trial vectors
+   0.0093575705198   0.4542584354798   12.36101     0.0     0.0
+
+ Iteration   5 using    5 trial vectors
+   0.0010781931713   0.4542431850857   12.36059     0.0     0.0
+
+ Iteration   6 using    6 trial vectors
+   0.0002535938442   0.4542423586141   12.36057     0.0     0.0
+
+ Iteration   7 using    7 trial vectors
+   0.0000810200448   0.4542420223587   12.36056     0.0     0.0
+
+ Iteration   8 using    8 trial vectors
+   0.0000215546968   0.4542420228146   12.36056     0.0     0.0
+
+ Iteration   9 using    9 trial vectors
+   0.0000131739369   0.4542420929995   12.36056     0.0     0.0
+
+ Iteration  10 using   10 trial vectors
+   0.0000000189042   0.4542420370400   12.36056     0.0     0.0
+ --------------------------------------------------------------
+ Iterations converged
+ ------------------
+
+ Excited state root  1
+ Excitation energy / hartree =        0.454242037039987
+                   / eV      =       12.360559995165957
+ largest EOMCCSD amplitudes: R1 and R2
+
+ Singles contributions
+     6a   (alpha) ---     5a   (alpha)        0.9494832164
+
+ Doubles contributions
+     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1041302666
+     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1317324418
+     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1317324418
+     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1041302666
+ step     3 energy         -74.55932572
+                                 NWChem SCF Module
+                                 -----------------
+ 
+ 
 
   ao basis        = "ao basis"
   functions       =     7
@@ -688,1581 +2643,20 @@ task tce gradient
  ----------------------------------------------
 
 
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -74.9629953039  7.53D-03  5.77D-03      0.4
-                 2      -74.9629983542  2.48D-05  1.91D-05      0.4
-                 3      -74.9629983543  4.48D-11  2.74D-11      0.4
+                 1      -74.9620751899  9.75D-03  8.33D-03      0.8
+                 2      -74.9620875439  4.25D-05  2.79D-05      0.8
+                 3      -74.9620875440  1.31D-09  9.67D-10      0.8
+                 4      -74.9620875440  1.38D-12  8.31D-13      0.9
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -74.962998354317
-      One-electron energy =   -122.350846960910
-      Two-electron energy =     38.204980176741
- Nuclear repulsion energy =      9.182868429852
-
-        Time for solution =      0.0s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1  -20.2417
-    2   -1.2676
-    3   -0.6175
-    4   -0.4525
-    5   -0.3911
-    6    0.6040
-    7    0.7415
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    2  Occ=2.000000D+00  E=-1.267643D+00
-              MO Center= -5.3D-21, -6.8D-03,  7.2D-02, r^2= 5.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.833957  1 O  s                  1     -0.232842  1 O  s          
-     7      0.160546  3 H  s                  6      0.156765  2 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-6.174662D-01
-              MO Center=  1.0D-21,  2.2D-03,  1.4D-01, r^2= 8.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.606206  1 O  py                 7     -0.445042  3 H  s          
-     6      0.444945  2 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-4.525435D-01
-              MO Center= -1.1D-19, -3.1D-04, -1.6D-01, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.776834  1 O  pz                 2     -0.536049  1 O  s          
-     6      0.281345  2 H  s                  7      0.275037  3 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-3.910721D-01
-              MO Center=  1.4D-19, -3.4D-03, -1.2D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.000000  1 O  px         
-
- Vector    6  Occ=0.000000D+00  E= 6.040127D-01
-              MO Center= -2.6D-20,  4.2D-02,  3.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.881913  1 O  s                  6     -0.823773  2 H  s          
-     7     -0.767580  3 H  s                  5      0.740877  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 7.414858D-01
-              MO Center=  1.5D-21, -4.5D-02,  2.3D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.989521  1 O  py                 7      0.871308  3 H  s          
-     6     -0.802746  2 H  s          
-
-
- center of mass
- --------------
- x =   0.00000000 y =  -0.00536121 z =  -0.09746334
-
- moments of inertia (a.u.)
- ------------------
-           6.336026088902           0.000000000000           0.000000000000
-           0.000000000000           2.193899799168          -0.026358638298
-           0.000000000000          -0.026358638298           4.142126289734
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    8     8.37   2.00  1.83  4.54
-    2 H    1     0.82   0.82
-    3 H    1     0.82   0.82
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0      0.000000      0.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000512      0.000000     -0.045099
-     1   0 0 1      0.678037      0.000000      0.000524
-
-     2   2 0 0     -4.531717      0.000000      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -3.236366      0.000000      4.110153
-     2   0 1 1     -0.000246      0.000000      0.024267
-     2   0 0 2     -4.011394      0.000000      1.960954
-
-
- Parallel integral file used       1 records with       0 large values
-
-                   NWChem Extensible Many-Electron Theory Module
-                   ---------------------------------------------
-
-              ======================================================
-                   This portion of the program was automatically
-                  generated by a Tensor Contraction Engine (TCE).
-                  The development of this portion of the program
-                 and TCE was supported by US Department of Energy,
-                Office of Science, Office of Basic Energy Science.
-                      TCE is a product of Battelle and PNNL.
-              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
-              ======================================================
-
-            General Information
-            -------------------
-      Number of processors :     1
-         Wavefunction type : Restricted Hartree-Fock
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-           No. of orbitals :    14
-            Alpha orbitals :     7
-             Beta orbitals :     7
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity : singlet 
-    Number of AO functions :     7
-       Number of AO shells :     5
-        Use of symmetry is : off
-      Symmetry adaption is : off
-         Schwarz screening : 0.10D-09
-
-          Correlation Information
-          -----------------------
-          Calculation type : Coupled-cluster singles & doubles                           
-   Perturbative correction : none                                                        
-            Max iterations :      100
-        Residual threshold : 0.10D-06
-     T(0) DIIS level shift : 0.00D+00
-     L(0) DIIS level shift : 0.00D+00
-     T(1) DIIS level shift : 0.00D+00
-     L(1) DIIS level shift : 0.00D+00
-     T(R) DIIS level shift : 0.00D+00
-     T(I) DIIS level shift : 0.00D+00
-   CC-T/L Amplitude update :  5-th order DIIS
-     No. of excited states :     1
-               Target root :     1
-           Target symmetry : none
-      Symmetry restriction : off
-   Dipole & oscillator str : off
-                I/O scheme : Global Array Library
-
-            Memory Information
-            ------------------
-          Available GA space size is      98303951 doubles
-          Available MA space size is      98303156 doubles
-
- Maximum block size        63 doubles
-
- tile_dim =      5
-
- Block   Spin    Irrep     Size     Offset   Alpha
- -------------------------------------------------
-   1    alpha     a      5 doubles       0       1
-   2    beta      a      5 doubles       5       1
-   3    alpha     a      2 doubles      10       3
-   4    beta      a      2 doubles      12       3
-
- Global array virtual files algorithm will be used
-
- Parallel file system coherency ......... OK
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Fock matrix recomputed
- 1-e file size   =               49
- 1-e file name   = ./h2o.f1            
- Cpu & wall time / sec            0.0            0.1
-
- tce_ao2e: fast2e=1
- half-transformed integrals in memory
-
- 2-e (intermediate) file size =            6223
- 2-e (intermediate) file name = ./h2o.v2i           
- Cpu & wall time / sec            0.0            0.0
-
- tce_mo2e: fast2e=1
- 2-e integrals stored in memory
-
- 2-e file size   =             3922
- 2-e file name   = ./h2o.v2            
- Cpu & wall time / sec            0.0            0.0
- do_pt =   F
- do_lam_pt =   F
- do_cr_pt =   F
- do_lcr_pt =   F
- do_2t_pt =   F
- T1-number-of-tasks                        1
-
- t1 file size   =               10
- t1 file name   = ./h2o.t1            
- t1 file handle =       -999
- T2-number-of-boxes                        2
-
- t2 file size   =              200
- t2 file name   = ./h2o.t2            
- t2 file handle =       -996
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0889146955194  -0.0355706235821     0.0     0.0     0.0
-    2   0.0307738847441  -0.0450415300847     0.0     0.0     0.0
-    3   0.0118982878970  -0.0478901695424     0.0     0.0     0.0
-    4   0.0048867604300  -0.0488745663318     0.0     0.0     0.0
-    5   0.0021030277356  -0.0492450628099     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                        5                        5
-    6   0.0000649969764  -0.0495006597098     0.0     0.0     0.0
-    7   0.0000209552999  -0.0495002159557     0.0     0.0     0.0
-    8   0.0000100451743  -0.0495004674062     0.0     0.0     0.0
-    9   0.0000050186275  -0.0495005991647     0.0     0.0     0.0
-   10   0.0000025376293  -0.0495006668446     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                       10                        5
-   11   0.0000001688303  -0.0495007347566     0.0     0.0     0.0
-   12   0.0000000572413  -0.0495007464260     0.0     0.0     0.0
- -----------------------------------------------------------------
- Iterations converged
- CCSD correlation energy / hartree =        -0.049500746425997
- CCSD total energy / hartree       =       -75.012499100742870
-
- Singles contributions
-
- Doubles contributions
-
- Ground-state symmetry is a   
-
- =========================================
- Excited-state calculation ( a   symmetry)
- =========================================
- Dim. of EOMCC iter. space      500
-
- x1 file size   =               10
-
- x2 file size   =              200
- EOMCCSD SOLVER TYPE 1
-
- No. of initial right vectors    1
-
- EOM-CCSD right-hand side iterations
- --------------------------------------------------------------
-      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
- --------------------------------------------------------------
-
- Iteration   1 using    1 trial vectors
-   0.3413900966575   0.5093273521165   13.85951     0.0     0.0
-
- Iteration   2 using    2 trial vectors
-   0.0602670341293   0.4570147739614   12.43601     0.0     0.0
-
- Iteration   3 using    3 trial vectors
-   0.0242556313119   0.4554763348758   12.39415     0.0     0.0
-
- Iteration   4 using    4 trial vectors
-   0.0101315915341   0.4553997698673   12.39206     0.0     0.0
-
- Iteration   5 using    5 trial vectors
-   0.0022737828744   0.4553789321323   12.39150     0.0     0.0
-
- Iteration   6 using    6 trial vectors
-   0.0017175628079   0.4553711442058   12.39128     0.0     0.0
-
- Iteration   7 using    7 trial vectors
-   0.0015488732668   0.4553639796027   12.39109     0.0     0.0
-
- Iteration   8 using    8 trial vectors
-   0.0007880253273   0.4553645076637   12.39110     0.0     0.0
-
- Iteration   9 using    9 trial vectors
-   0.0000191267874   0.4553646117765   12.39111     0.0     0.0
-
- Iteration  10 using   10 trial vectors
-   0.0000013698004   0.4553645398343   12.39110     0.0     0.0
-
- Iteration  11 using   11 trial vectors
-   0.0000003317790   0.4553645430260   12.39110     0.0     0.0
-
- Iteration  12 using   12 trial vectors
-   0.0000001409245   0.4553645431200   12.39110     0.0     0.0
-
- Iteration  13 using   13 trial vectors
-   0.0000000649107   0.4553645430781   12.39110     0.0     0.0
- --------------------------------------------------------------
- Iterations converged
- largest EOMCCSD amplitudes: R1 and R2
-
- Singles contributions
-     6a   (alpha) ---     5a   (alpha)        0.9495600006
-
- Doubles contributions
-     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1034161770
-     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1307076910
-     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1307076910
-     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1034161770
-
- Parallel integral file used       1 records with       0 large values
-
- step     1 energy         -74.55713456
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =     7
-  atoms           =     3
-  closed shells   =     5
-  open shells     =     0
-  charge          =   0.00
-  wavefunction    = RHF 
-  input vectors   = ./h2o.movecs
-  output vectors  = ./h2o.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                           sto-3g                  1        1   1s
- O                           sto-3g                  3        5   2s1p
-
-
-
- Forming initial guess at       1.5s
-
-
- Loading old vectors from job with title :
-
-
-
-
- Starting SCF solution at       1.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-10
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-10
- ----------------------------------------------
-
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -74.9626600098  7.60D-03  5.79D-03      0.8
-                 2      -74.9626631468  2.52D-05  1.92D-05      0.8
-                 3      -74.9626631469  4.47D-11  3.24D-11      0.8
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =    -74.962663146928
-      One-electron energy =   -122.398453831270
-      Two-electron energy =     38.224347582412
- Nuclear repulsion energy =      9.211443101929
-
-        Time for solution =      0.0s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1  -20.2418
-    2   -1.2695
-    3   -0.6185
-    4   -0.4536
-    5   -0.3915
-    6    0.6074
-    7    0.7441
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    2  Occ=2.000000D+00  E=-1.269488D+00
-              MO Center= -3.2D-21,  6.8D-03,  7.3D-02, r^2= 5.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.832826  1 O  s                  1     -0.232706  1 O  s          
-     6      0.160693  2 H  s                  7      0.156907  3 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-6.185353D-01
-              MO Center= -1.1D-21, -2.2D-03,  1.4D-01, r^2= 8.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.606730  1 O  py                 6      0.444992  2 H  s          
-     7     -0.444942  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-4.535893D-01
-              MO Center= -1.1D-19,  3.6D-04, -1.6D-01, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.776575  1 O  pz                 2     -0.537859  1 O  s          
-     7      0.280484  3 H  s                  6      0.274209  2 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-3.914878D-01
-              MO Center=  1.3D-19,  3.4D-03, -1.2D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.000000  1 O  px         
-
- Vector    6  Occ=0.000000D+00  E= 6.074293D-01
-              MO Center= -2.2D-20, -4.2D-02,  3.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.886334  1 O  s                  7     -0.825953  3 H  s          
-     6     -0.768989  2 H  s                  5      0.742626  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 7.441044D-01
-              MO Center= -1.6D-21,  4.5D-02,  2.3D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.990347  1 O  py                 6     -0.874576  2 H  s          
-     7      0.805235  3 H  s          
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00536121 z =  -0.09758795
-
- moments of inertia (a.u.)
- ------------------
-           6.295923771883           0.000000000000           0.000000000000
-           0.000000000000           2.194790183377           0.026326772056
-           0.000000000000           0.026326772056           4.101133588506
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    8     8.37   2.00  1.83  4.54
-    2 H    1     0.81   0.81
-    3 H    1     0.82   0.82
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0      0.000000      0.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000494      0.000000      0.045099
-     1   0 0 1      0.680269      0.000000     -0.000524
-
-     2   2 0 0     -4.529988      0.000000      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -3.244108      0.000000      4.069478
-     2   0 1 1      0.000253      0.000000     -0.024240
-     2   0 0 2     -4.008331      0.000000      1.961750
-
-
- Parallel integral file used       1 records with       0 large values
-
-                   NWChem Extensible Many-Electron Theory Module
-                   ---------------------------------------------
-
-              ======================================================
-                   This portion of the program was automatically
-                  generated by a Tensor Contraction Engine (TCE).
-                  The development of this portion of the program
-                 and TCE was supported by US Department of Energy,
-                Office of Science, Office of Basic Energy Science.
-                      TCE is a product of Battelle and PNNL.
-              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
-              ======================================================
-
-            General Information
-            -------------------
-      Number of processors :     1
-         Wavefunction type : Restricted Hartree-Fock
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-           No. of orbitals :    14
-            Alpha orbitals :     7
-             Beta orbitals :     7
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity : singlet 
-    Number of AO functions :     7
-       Number of AO shells :     5
-        Use of symmetry is : off
-      Symmetry adaption is : off
-         Schwarz screening : 0.10D-09
-
-          Correlation Information
-          -----------------------
-          Calculation type : Coupled-cluster singles & doubles                           
-   Perturbative correction : none                                                        
-            Max iterations :      100
-        Residual threshold : 0.10D-06
-     T(0) DIIS level shift : 0.00D+00
-     L(0) DIIS level shift : 0.00D+00
-     T(1) DIIS level shift : 0.00D+00
-     L(1) DIIS level shift : 0.00D+00
-     T(R) DIIS level shift : 0.00D+00
-     T(I) DIIS level shift : 0.00D+00
-   CC-T/L Amplitude update :  5-th order DIIS
-     No. of excited states :     1
-               Target root :     1
-           Target symmetry : none
-      Symmetry restriction : off
-   Dipole & oscillator str : off
-                I/O scheme : Global Array Library
-
-            Memory Information
-            ------------------
-          Available GA space size is      98303951 doubles
-          Available MA space size is      98303156 doubles
-
- Maximum block size        63 doubles
-
- tile_dim =      5
-
- Block   Spin    Irrep     Size     Offset   Alpha
- -------------------------------------------------
-   1    alpha     a      5 doubles       0       1
-   2    beta      a      5 doubles       5       1
-   3    alpha     a      2 doubles      10       3
-   4    beta      a      2 doubles      12       3
-
- Global array virtual files algorithm will be used
-
- Parallel file system coherency ......... OK
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Fock matrix recomputed
- 1-e file size   =               49
- 1-e file name   = ./h2o.f1            
- Cpu & wall time / sec            0.0            0.1
-
- tce_ao2e: fast2e=1
- half-transformed integrals in memory
-
- 2-e (intermediate) file size =            6223
- 2-e (intermediate) file name = ./h2o.v2i           
- Cpu & wall time / sec            0.0            0.0
-
- tce_mo2e: fast2e=1
- 2-e integrals stored in memory
-
- 2-e file size   =             3922
- 2-e file name   = ./h2o.v2            
- Cpu & wall time / sec            0.0            0.0
- do_pt =   F
- do_lam_pt =   F
- do_cr_pt =   F
- do_lcr_pt =   F
- do_2t_pt =   F
- T1-number-of-tasks                        1
-
- t1 file size   =               10
- t1 file name   = ./h2o.t1            
- t1 file handle =       -999
- T2-number-of-boxes                        2
-
- t2 file size   =              200
- t2 file name   = ./h2o.t2            
- t2 file handle =       -996
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0886277774159  -0.0353748839116     0.0     0.0     0.0
-    2   0.0305934317511  -0.0447738171067     0.0     0.0     0.0
-    3   0.0117969884692  -0.0475937622505     0.0     0.0     0.0
-    4   0.0048315068544  -0.0485654236747     0.0     0.0     0.0
-    5   0.0020727830297  -0.0489300416572     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                        5                        5
-    6   0.0000640804290  -0.0491802386357     0.0     0.0     0.0
-    7   0.0000205642190  -0.0491797972920     0.0     0.0     0.0
-    8   0.0000098424259  -0.0491800442061     0.0     0.0     0.0
-    9   0.0000049117442  -0.0491801734652     0.0     0.0     0.0
-   10   0.0000024804612  -0.0491802396405     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                       10                        5
-   11   0.0000001633993  -0.0491803056881     0.0     0.0     0.0
-   12   0.0000000551977  -0.0491803169409     0.0     0.0     0.0
- -----------------------------------------------------------------
- Iterations converged
- CCSD correlation energy / hartree =        -0.049180316940929
- CCSD total energy / hartree       =       -75.011843463869300
-
- Singles contributions
-
- Doubles contributions
-
- Ground-state symmetry is a   
-
- =========================================
- Excited-state calculation ( a   symmetry)
- =========================================
- Dim. of EOMCC iter. space      500
-
- x1 file size   =               10
-
- x2 file size   =              200
- EOMCCSD SOLVER TYPE 1
-
- No. of initial right vectors    1
-
- EOM-CCSD right-hand side iterations
- --------------------------------------------------------------
-      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
- --------------------------------------------------------------
-
- Iteration   1 using    1 trial vectors
-   0.3409890230466   0.5126230900638   13.94919     0.0     0.0
-
- Iteration   2 using    2 trial vectors
-   0.0600208383626   0.4606593522597   12.53518     0.0     0.0
-
- Iteration   3 using    3 trial vectors
-   0.0241978991115   0.4591350918949   12.49371     0.0     0.0
-
- Iteration   4 using    4 trial vectors
-   0.0100621689360   0.4590587153682   12.49163     0.0     0.0
-
- Iteration   5 using    5 trial vectors
-   0.0022947908297   0.4590377539436   12.49106     0.0     0.0
-
- Iteration   6 using    6 trial vectors
-   0.0017638717264   0.4590295971311   12.49084     0.0     0.0
-
- Iteration   7 using    7 trial vectors
-   0.0015562304054   0.4590223401106   12.49064     0.0     0.0
-
- Iteration   8 using    8 trial vectors
-   0.0007953846598   0.4590228712829   12.49065     0.0     0.0
-
- Iteration   9 using    9 trial vectors
-   0.0000191561039   0.4590229767182   12.49066     0.0     0.0
-
- Iteration  10 using   10 trial vectors
-   0.0000013583204   0.4590229055620   12.49065     0.0     0.0
-
- Iteration  11 using   11 trial vectors
-   0.0000003344735   0.4590229086479   12.49065     0.0     0.0
-
- Iteration  12 using   12 trial vectors
-   0.0000001402019   0.4590229087488   12.49065     0.0     0.0
-
- Iteration  13 using   13 trial vectors
-   0.0000000643406   0.4590229087103   12.49065     0.0     0.0
- --------------------------------------------------------------
- Iterations converged
- largest EOMCCSD amplitudes: R1 and R2
-
- Singles contributions
-     6a   (alpha) ---     5a   (alpha)        0.9500595319
-
- Doubles contributions
-     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1027768415
-     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1302360443
-     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1302360443
-     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1027768415
-
- Parallel integral file used       1 records with       0 large values
-
- step    -1 energy         -74.55282056
-            gradient        -0.215700
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =     7
-  atoms           =     3
-  closed shells   =     5
-  open shells     =     0
-  charge          =   0.00
-  wavefunction    = RHF 
-  input vectors   = ./h2o.movecs
-  output vectors  = ./h2o.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                           sto-3g                  1        1   1s
- O                           sto-3g                  3        5   2s1p
-
-
-
- Forming initial guess at       2.1s
-
-
- Loading old vectors from job with title :
-
-
-
-
- Starting SCF solution at       2.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-10
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-10
- ----------------------------------------------
-
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -74.9625556998  5.93D-03  3.37D-03      1.2
-                 2      -74.9625574330  2.24D-05  1.23D-05      1.2
-                 3      -74.9625574331  5.48D-11  2.80D-11      1.2
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =    -74.962557433088
-      One-electron energy =   -122.416906827104
-      Two-electron energy =     38.231954378201
- Nuclear repulsion energy =      9.222395015815
-
-        Time for solution =      0.0s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1  -20.2418
-    2   -1.2702
-    3   -0.6190
-    4   -0.4539
-    5   -0.3916
-    6    0.6088
-    7    0.7450
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    2  Occ=2.000000D+00  E=-1.270165D+00
-              MO Center= -4.2D-21, -4.0D-03,  7.4D-02, r^2= 5.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.832406  1 O  s                  1     -0.232657  1 O  s          
-     7      0.159962  3 H  s                  6      0.157758  2 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-6.189878D-01
-              MO Center=  6.0D-22,  1.3D-03,  1.4D-01, r^2= 8.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.606913  1 O  py                 7     -0.444967  3 H  s          
-     6      0.444950  2 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-4.539455D-01
-              MO Center= -1.1D-19, -2.2D-04, -1.6D-01, r^2= 6.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.776554  1 O  pz                 2     -0.538519  1 O  s          
-     6      0.278815  2 H  s                  7      0.275174  3 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-3.916303D-01
-              MO Center=  1.4D-19, -2.0D-03, -1.2D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.000000  1 O  px         
-
- Vector    6  Occ=0.000000D+00  E= 6.088447D-01
-              MO Center= -2.5D-20,  2.5D-02,  3.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.888743  1 O  s                  6     -0.815346  2 H  s          
-     7     -0.782005  3 H  s                  5      0.743656  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 7.450413D-01
-              MO Center=  8.9D-22, -2.6D-02,  2.3D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.991219  1 O  py                 7      0.861583  3 H  s          
-     6     -0.821035  2 H  s          
-
-
- center of mass
- --------------
- x =   0.00000000 y =  -0.00311880 z =  -0.09748838
-
- moments of inertia (a.u.)
- ------------------
-           6.280406408548           0.000000000000           0.000000000000
-           0.000000000000           2.194070406082          -0.015305869865
-           0.000000000000          -0.015305869865           4.086336002466
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    8     8.37   2.00  1.83  4.54
-    2 H    1     0.82   0.82
-    3 H    1     0.81   0.81
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0      0.000000      0.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000283      0.000000     -0.026236
-     1   0 0 1      0.681072      0.000000      0.000313
-
-     2   2 0 0     -4.529308      0.000000      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -3.246634      0.000000      4.054672
-     2   0 1 1     -0.000149      0.000000      0.014090
-     2   0 0 2     -4.007189      0.000000      1.961105
-
-
- Parallel integral file used       1 records with       0 large values
-
-                   NWChem Extensible Many-Electron Theory Module
-                   ---------------------------------------------
-
-              ======================================================
-                   This portion of the program was automatically
-                  generated by a Tensor Contraction Engine (TCE).
-                  The development of this portion of the program
-                 and TCE was supported by US Department of Energy,
-                Office of Science, Office of Basic Energy Science.
-                      TCE is a product of Battelle and PNNL.
-              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
-              ======================================================
-
-            General Information
-            -------------------
-      Number of processors :     1
-         Wavefunction type : Restricted Hartree-Fock
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-           No. of orbitals :    14
-            Alpha orbitals :     7
-             Beta orbitals :     7
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity : singlet 
-    Number of AO functions :     7
-       Number of AO shells :     5
-        Use of symmetry is : off
-      Symmetry adaption is : off
-         Schwarz screening : 0.10D-09
-
-          Correlation Information
-          -----------------------
-          Calculation type : Coupled-cluster singles & doubles                           
-   Perturbative correction : none                                                        
-            Max iterations :      100
-        Residual threshold : 0.10D-06
-     T(0) DIIS level shift : 0.00D+00
-     L(0) DIIS level shift : 0.00D+00
-     T(1) DIIS level shift : 0.00D+00
-     L(1) DIIS level shift : 0.00D+00
-     T(R) DIIS level shift : 0.00D+00
-     T(I) DIIS level shift : 0.00D+00
-   CC-T/L Amplitude update :  5-th order DIIS
-     No. of excited states :     1
-               Target root :     1
-           Target symmetry : none
-      Symmetry restriction : off
-   Dipole & oscillator str : off
-                I/O scheme : Global Array Library
-
-            Memory Information
-            ------------------
-          Available GA space size is      98303951 doubles
-          Available MA space size is      98303156 doubles
-
- Maximum block size        63 doubles
-
- tile_dim =      5
-
- Block   Spin    Irrep     Size     Offset   Alpha
- -------------------------------------------------
-   1    alpha     a      5 doubles       0       1
-   2    beta      a      5 doubles       5       1
-   3    alpha     a      2 doubles      10       3
-   4    beta      a      2 doubles      12       3
-
- Global array virtual files algorithm will be used
-
- Parallel file system coherency ......... OK
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Fock matrix recomputed
- 1-e file size   =               49
- 1-e file name   = ./h2o.f1            
- Cpu & wall time / sec            0.0            0.1
-
- tce_ao2e: fast2e=1
- half-transformed integrals in memory
-
- 2-e (intermediate) file size =            6223
- 2-e (intermediate) file name = ./h2o.v2i           
- Cpu & wall time / sec            0.0            0.0
-
- tce_mo2e: fast2e=1
- 2-e integrals stored in memory
-
- 2-e file size   =             3922
- 2-e file name   = ./h2o.v2            
- Cpu & wall time / sec            0.0            0.0
- do_pt =   F
- do_lam_pt =   F
- do_cr_pt =   F
- do_lcr_pt =   F
- do_2t_pt =   F
- T1-number-of-tasks                        1
-
- t1 file size   =               10
- t1 file name   = ./h2o.t1            
- t1 file handle =       -999
- T2-number-of-boxes                        2
-
- t2 file size   =              200
- t2 file name   = ./h2o.t2            
- t2 file handle =       -996
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0885149387240  -0.0352952658271     0.0     0.0     0.0
-    2   0.0305220261879  -0.0446655084435     0.0     0.0     0.0
-    3   0.0117568810543  -0.0474741022713     0.0     0.0     0.0
-    4   0.0048097576848  -0.0484407386715     0.0     0.0     0.0
-    5   0.0020609821498  -0.0488030435409     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                        5                        5
-    6   0.0000636742064  -0.0490511351608     0.0     0.0     0.0
-    7   0.0000203813750  -0.0490506951792     0.0     0.0     0.0
-    8   0.0000097469795  -0.0490509404610     0.0     0.0     0.0
-    9   0.0000048611601  -0.0490510687996     0.0     0.0     0.0
-   10   0.0000024532918  -0.0490511344027     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                       10                        5
-   11   0.0000001611289  -0.0490511997149     0.0     0.0     0.0
-   12   0.0000000543553  -0.0490512107960     0.0     0.0     0.0
- -----------------------------------------------------------------
- Iterations converged
- CCSD correlation energy / hartree =        -0.049051210796017
- CCSD total energy / hartree       =       -75.011608643884410
-
- Singles contributions
-
- Doubles contributions
-
- Ground-state symmetry is a   
-
- =========================================
- Excited-state calculation ( a   symmetry)
- =========================================
- Dim. of EOMCC iter. space      500
-
- x1 file size   =               10
-
- x2 file size   =              200
- EOMCCSD SOLVER TYPE 1
-
- No. of initial right vectors    1
-
- EOM-CCSD right-hand side iterations
- --------------------------------------------------------------
-      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
- --------------------------------------------------------------
-
- Iteration   1 using    1 trial vectors
-   0.3408665405704   0.5140211265491   13.98723     0.0     0.0
-
- Iteration   2 using    2 trial vectors
-   0.0598327127289   0.4622073690222   12.57731     0.0     0.0
-
- Iteration   3 using    3 trial vectors
-   0.0240851999527   0.4606964382497   12.53619     0.0     0.0
-
- Iteration   4 using    4 trial vectors
-   0.0094988109684   0.4606233195291   12.53420     0.0     0.0
-
- Iteration   5 using    5 trial vectors
-   0.0014975705025   0.4606062565568   12.53374     0.0     0.0
-
- Iteration   6 using    6 trial vectors
-   0.0009510113668   0.4606035553983   12.53367     0.0     0.0
-
- Iteration   7 using    7 trial vectors
-   0.0012552460304   0.4605999456230   12.53357     0.0     0.0
-
- Iteration   8 using    8 trial vectors
-   0.0007914041965   0.4606003214535   12.53358     0.0     0.0
-
- Iteration   9 using    9 trial vectors
-   0.0000178210022   0.4606004209150   12.53358     0.0     0.0
-
- Iteration  10 using   10 trial vectors
-   0.0000008136892   0.4606003489837   12.53358     0.0     0.0
-
- Iteration  11 using   11 trial vectors
-   0.0000001984580   0.4606003501506   12.53358     0.0     0.0
-
- Iteration  12 using   12 trial vectors
-   0.0000000817460   0.4606003501881   12.53358     0.0     0.0
- --------------------------------------------------------------
- Iterations converged
- largest EOMCCSD amplitudes: R1 and R2
-
- Singles contributions
-     6a   (alpha) ---     5a   (alpha)       -0.9504522478
-
- Doubles contributions
-     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1028352174
-     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1303934030
-     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1303934030
-     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1028352174
-
- Parallel integral file used       1 records with       0 large values
-
- step     2 energy         -74.55100829
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =     7
-  atoms           =     3
-  closed shells   =     5
-  open shells     =     0
-  charge          =   0.00
-  wavefunction    = RHF 
-  input vectors   = ./h2o.movecs
-  output vectors  = ./h2o.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                           sto-3g                  1        1   1s
- O                           sto-3g                  3        5   2s1p
-
-
-
- Forming initial guess at       2.8s
-
-
- Loading old vectors from job with title :
-
-
-
-
- Starting SCF solution at       2.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-10
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-10
- ----------------------------------------------
-
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -74.9631637255  5.86D-03  3.35D-03      1.5
-                 2      -74.9631654022  2.22D-05  1.28D-05      1.5
-                 3      -74.9631654023  6.11D-11  4.27D-11      1.5
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =    -74.963165402271
-      One-electron energy =   -122.332176946638
-      Two-electron energy =     38.197294010323
- Nuclear repulsion energy =      9.171717534043
-
-        Time for solution =      0.0s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1  -20.2417
-    2   -1.2669
-    3   -0.6170
-    4   -0.4522
-    5   -0.3909
-    6    0.6028
-    7    0.7403
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    2  Occ=2.000000D+00  E=-1.266938D+00
-              MO Center= -4.3D-21,  4.0D-03,  7.1D-02, r^2= 5.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.834406  1 O  s                  1     -0.232895  1 O  s          
-     6      0.159695  2 H  s                  7      0.157497  3 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-6.170183D-01
-              MO Center= -6.1D-22, -1.3D-03,  1.4D-01, r^2= 8.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.606043  1 O  py                 6      0.445065  2 H  s          
-     7     -0.444997  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-4.521904D-01
-              MO Center= -1.1D-19,  1.7D-04, -1.6D-01, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.776880  1 O  pz                 2     -0.535433  1 O  s          
-     7      0.280383  3 H  s                  6      0.276704  2 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-3.909243D-01
-              MO Center=  1.4D-19,  2.0D-03, -1.2D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.000000  1 O  px         
-
- Vector    6  Occ=0.000000D+00  E= 6.028470D-01
-              MO Center= -2.3D-20, -2.4D-02,  3.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.880763  1 O  s                  7     -0.811717  3 H  s          
-     6     -0.779125  2 H  s                  5      0.740766  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 7.402663D-01
-              MO Center= -9.1D-22,  2.6D-02,  2.3D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.989607  1 O  py                 6     -0.856104  2 H  s          
-     7      0.816320  3 H  s          
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00311880 z =  -0.09756291
-
- moments of inertia (a.u.)
- ------------------
-           6.351405249596           0.000000000000           0.000000000000
-           0.000000000000           2.194602954747           0.015342974004
-           0.000000000000           0.015342974004           4.156802294849
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    8     8.36   2.00  1.83  4.54
-    2 H    1     0.82   0.82
-    3 H    1     0.82   0.82
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0      0.000000      0.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000302      0.000000      0.026236
-     1   0 0 1      0.677215      0.000000     -0.000313
-
-     2   2 0 0     -4.532407      0.000000      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -3.233881      0.000000      4.124591
-     2   0 1 1      0.000142      0.000000     -0.014128
-     2   0 0 2     -4.012535      0.000000      1.961581
-
-
- Parallel integral file used       1 records with       0 large values
-
-                   NWChem Extensible Many-Electron Theory Module
-                   ---------------------------------------------
-
-              ======================================================
-                   This portion of the program was automatically
-                  generated by a Tensor Contraction Engine (TCE).
-                  The development of this portion of the program
-                 and TCE was supported by US Department of Energy,
-                Office of Science, Office of Basic Energy Science.
-                      TCE is a product of Battelle and PNNL.
-              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
-              ======================================================
-
-            General Information
-            -------------------
-      Number of processors :     1
-         Wavefunction type : Restricted Hartree-Fock
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-           No. of orbitals :    14
-            Alpha orbitals :     7
-             Beta orbitals :     7
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity : singlet 
-    Number of AO functions :     7
-       Number of AO shells :     5
-        Use of symmetry is : off
-      Symmetry adaption is : off
-         Schwarz screening : 0.10D-09
-
-          Correlation Information
-          -----------------------
-          Calculation type : Coupled-cluster singles & doubles                           
-   Perturbative correction : none                                                        
-            Max iterations :      100
-        Residual threshold : 0.10D-06
-     T(0) DIIS level shift : 0.00D+00
-     L(0) DIIS level shift : 0.00D+00
-     T(1) DIIS level shift : 0.00D+00
-     L(1) DIIS level shift : 0.00D+00
-     T(R) DIIS level shift : 0.00D+00
-     T(I) DIIS level shift : 0.00D+00
-   CC-T/L Amplitude update :  5-th order DIIS
-     No. of excited states :     1
-               Target root :     1
-           Target symmetry : none
-      Symmetry restriction : off
-   Dipole & oscillator str : off
-                I/O scheme : Global Array Library
-
-            Memory Information
-            ------------------
-          Available GA space size is      98303951 doubles
-          Available MA space size is      98303156 doubles
-
- Maximum block size        63 doubles
-
- tile_dim =      5
-
- Block   Spin    Irrep     Size     Offset   Alpha
- -------------------------------------------------
-   1    alpha     a      5 doubles       0       1
-   2    beta      a      5 doubles       5       1
-   3    alpha     a      2 doubles      10       3
-   4    beta      a      2 doubles      12       3
-
- Global array virtual files algorithm will be used
-
- Parallel file system coherency ......... OK
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Fock matrix recomputed
- 1-e file size   =               49
- 1-e file name   = ./h2o.f1            
- Cpu & wall time / sec            0.0            0.1
-
- tce_ao2e: fast2e=1
- half-transformed integrals in memory
-
- 2-e (intermediate) file size =            6223
- 2-e (intermediate) file name = ./h2o.v2i           
- Cpu & wall time / sec            0.0            0.0
-
- tce_mo2e: fast2e=1
- 2-e integrals stored in memory
-
- 2-e file size   =             3922
- 2-e file name   = ./h2o.v2            
- Cpu & wall time / sec            0.0            0.0
- do_pt =   F
- do_lam_pt =   F
- do_cr_pt =   F
- do_lcr_pt =   F
- do_2t_pt =   F
- T1-number-of-tasks                        1
-
- t1 file size   =               10
- t1 file name   = ./h2o.t1            
- t1 file handle =       -999
- T2-number-of-boxes                        2
-
- t2 file size   =              200
- t2 file name   = ./h2o.t2            
- t2 file handle =       -996
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0890248020193  -0.0356493255918     0.0     0.0     0.0
-    2   0.0308426861773  -0.0451482501347     0.0     0.0     0.0
-    3   0.0119368083676  -0.0480078880588     0.0     0.0     0.0
-    4   0.0049076781654  -0.0489971427381     0.0     0.0     0.0
-    5   0.0021144105803  -0.0493698778648     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                        5                        5
-    6   0.0000652745138  -0.0496275245270     0.0     0.0     0.0
-    7   0.0000210564797  -0.0496270802488     0.0     0.0     0.0
-    8   0.0000100963930  -0.0496273333037     0.0     0.0     0.0
-    9   0.0000050453066  -0.0496274658846     0.0     0.0     0.0
-   10   0.0000025517895  -0.0496275340514     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                       10                        5
-   11   0.0000001706008  -0.0496276025523     0.0     0.0     0.0
-   12   0.0000000579086  -0.0496276143651     0.0     0.0     0.0
- -----------------------------------------------------------------
- Iterations converged
- CCSD correlation energy / hartree =        -0.049627614365051
- CCSD total energy / hartree       =       -75.012793016636140
-
- Singles contributions
-
- Doubles contributions
-
- Ground-state symmetry is a   
-
- =========================================
- Excited-state calculation ( a   symmetry)
- =========================================
- Dim. of EOMCC iter. space      500
-
- x1 file size   =               10
-
- x2 file size   =              200
- EOMCCSD SOLVER TYPE 1
-
- No. of initial right vectors    1
-
- EOM-CCSD right-hand side iterations
- --------------------------------------------------------------
-      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
- --------------------------------------------------------------
-
- Iteration   1 using    1 trial vectors
-   0.3415388941192   0.5082275457323   13.82958     0.0     0.0
-
- Iteration   2 using    2 trial vectors
-   0.0602639748117   0.4558015384561   12.40300     0.0     0.0
-
- Iteration   3 using    3 trial vectors
-   0.0241951766974   0.4542651994822   12.36119     0.0     0.0
-
- Iteration   4 using    4 trial vectors
-   0.0096470398361   0.4541916242538   12.35919     0.0     0.0
-
- Iteration   5 using    5 trial vectors
-   0.0015061496452   0.4541745507030   12.35872     0.0     0.0
-
- Iteration   6 using    6 trial vectors
-   0.0009074477177   0.4541720038543   12.35865     0.0     0.0
-
- Iteration   7 using    7 trial vectors
-   0.0012320551593   0.4541685092973   12.35856     0.0     0.0
-
- Iteration   8 using    8 trial vectors
-   0.0007793706804   0.4541688822092   12.35857     0.0     0.0
-
- Iteration   9 using    9 trial vectors
-   0.0000177822440   0.4541689802753   12.35857     0.0     0.0
-
- Iteration  10 using   10 trial vectors
-   0.0000008289038   0.4541689065820   12.35857     0.0     0.0
-
- Iteration  11 using   11 trial vectors
-   0.0000001957256   0.4541689078285   12.35857     0.0     0.0
-
- Iteration  12 using   12 trial vectors
-   0.0000000826848   0.4541689078619   12.35857     0.0     0.0
- --------------------------------------------------------------
- Iterations converged
- largest EOMCCSD amplitudes: R1 and R2
-
- Singles contributions
-     6a   (alpha) ---     5a   (alpha)        0.9495582085
-
- Doubles contributions
-     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1039531839
-     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1312282464
-     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1312282464
-     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1039531839
-
- Parallel integral file used       1 records with       0 large values
-
- step    -2 energy         -74.55862411
-            gradient         0.380791
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =     7
-  atoms           =     3
-  closed shells   =     5
-  open shells     =     0
-  charge          =   0.00
-  wavefunction    = RHF 
-  input vectors   = ./h2o.movecs
-  output vectors  = ./h2o.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                           sto-3g                  1        1   1s
- O                           sto-3g                  3        5   2s1p
-
-
-
- Forming initial guess at       3.4s
-
-
- Loading old vectors from job with title :
-
-
-
-
- Starting SCF solution at       3.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-10
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-10
- ----------------------------------------------
-
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -74.9620751900  9.75D-03  8.33D-03      1.9
-                 2      -74.9620875439  4.25D-05  2.79D-05      1.9
-                 3      -74.9620875441  1.32D-09  9.47D-10      1.9
-                 4      -74.9620875441  1.41D-12  8.84D-13      1.9
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =    -74.962087544076
-      One-electron energy =   -122.442506830226
-      Two-electron energy =     38.246784783699
+         Total SCF energy =    -74.962087544032
+      One-electron energy =   -122.442506830236
+      Two-electron energy =     38.246784783753
  Nuclear repulsion energy =      9.233634502450
 
         Time for solution =      0.0s
@@ -2279,51 +2673,51 @@ task tce gradient
     5   -0.3911
     6    0.6087
     7    0.7491
-
+ 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
-
+ 
  Vector    2  Occ=2.000000D+00  E=-1.269824D+00
-              MO Center= -3.8D-21,  8.5D-05,  7.7D-02, r^2= 5.4D-01
+              MO Center= -1.7D-22,  8.5D-05,  7.7D-02, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.832099  1 O  s                  1     -0.232674  1 O  s          
      6      0.159129  2 H  s                  7      0.159082  3 H  s          
-
+ 
  Vector    3  Occ=2.000000D+00  E=-6.211059D-01
-              MO Center= -1.3D-23, -2.9D-05,  1.4D-01, r^2= 8.3D-01
+              MO Center=  4.3D-25, -2.9D-05,  1.4D-01, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.605777  1 O  py                 7     -0.444366  3 H  s          
-     6      0.444365  2 H  s          
-
+     4      0.605777  1 O  py                 6      0.444365  2 H  s          
+     7     -0.444366  3 H  s          
+ 
  Vector    4  Occ=2.000000D+00  E=-4.520554D-01
-              MO Center= -1.1D-19,  5.3D-06, -1.6D-01, r^2= 6.1D-01
+              MO Center= -4.1D-21,  5.3D-06, -1.6D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.779539  1 O  pz                 2     -0.536343  1 O  s          
-     7      0.275520  3 H  s                  6      0.275444  2 H  s          
-
+     6      0.275444  2 H  s                  7      0.275520  3 H  s          
+ 
  Vector    5  Occ=2.000000D+00  E=-3.910697D-01
-              MO Center=  1.3D-19,  4.2D-05, -1.1D-01, r^2= 4.2D-01
+              MO Center=  5.1D-21,  4.2D-05, -1.1D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.000000  1 O  px         
-
+ 
  Vector    6  Occ=0.000000D+00  E= 6.087449D-01
-              MO Center= -2.4D-20, -5.1D-04,  3.9D-01, r^2= 1.1D+00
+              MO Center= -9.1D-22, -5.1D-04,  3.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.893450  1 O  s                  7     -0.801205  3 H  s          
-     6     -0.800516  2 H  s                  5      0.739259  1 O  pz         
-
+     2      0.893450  1 O  s                  6     -0.800516  2 H  s          
+     7     -0.801205  3 H  s                  5      0.739259  1 O  pz         
+ 
  Vector    7  Occ=0.000000D+00  E= 7.491090D-01
-              MO Center= -5.6D-25,  5.5D-04,  2.4D-01, r^2= 1.0D+00
+              MO Center=  6.4D-25,  5.5D-04,  2.4D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.994752  1 O  py                 6     -0.842547  2 H  s          
      7      0.841702  3 H  s          
-
+ 
 
  center of mass
  --------------
@@ -2334,7 +2728,7 @@ task tce gradient
            6.267499348935           0.000000000000           0.000000000000
            0.000000000000           2.146056760929           0.000323024097
            0.000000000000           0.000323024097           4.121442588006
-
+ 
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -2343,31 +2737,28 @@ task tce gradient
     1 O    8     8.37   2.00  1.83  4.55
     2 H    1     0.81   0.81
     3 H    1     0.81   0.81
-
+ 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
-
+ 
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
-     0   0 0 0      0.000000      0.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
+     0   0 0 0     -0.000000      0.000000     10.000000
+ 
+     1   1 0 0     -0.000000      0.000000      0.000000
      1   0 1 0      0.000006      0.000000      0.000558
      1   0 0 1      0.679559      0.000000      0.057151
-
+ 
      2   2 0 0     -4.527856      0.000000      0.000000
      2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
      2   0 2 0     -3.227110      0.000000      4.089443
      2   0 1 1      0.000003      0.000000     -0.000294
      2   0 0 2     -4.007966      0.000000      1.918516
-
-
- Parallel integral file used       1 records with       0 large values
-
+ 
                    NWChem Extensible Many-Electron Theory Module
                    ---------------------------------------------
-
+ 
               ======================================================
                    This portion of the program was automatically
                   generated by a Tensor Contraction Engine (TCE).
@@ -2377,7 +2768,7 @@ task tce gradient
                       TCE is a product of Battelle and PNNL.
               Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
               ======================================================
-
+ 
             General Information
             -------------------
       Number of processors :     1
@@ -2398,7 +2789,7 @@ task tce gradient
         Use of symmetry is : off
       Symmetry adaption is : off
          Schwarz screening : 0.10D-09
-
+ 
           Correlation Information
           -----------------------
           Calculation type : Coupled-cluster singles & doubles                           
@@ -2418,13 +2809,34 @@ task tce gradient
       Symmetry restriction : off
    Dipole & oscillator str : off
                 I/O scheme : Global Array Library
-
+        L-threshold :  0.10D-06
+        EOM-threshold :  0.10D-06
+ no EOMCCSD initial starts read in
+ TCE RESTART OPTIONS
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      F
+ nacto:                          0
+ nrotv:                          0
+ nrot:                           0
+ 
             Memory Information
             ------------------
           Available GA space size is      98303951 doubles
-          Available MA space size is      98303156 doubles
-
- Maximum block size        63 doubles
+          Available MA space size is      98303068 doubles
+ 
+ Maximum block size        32 doubles
 
  tile_dim =      5
 
@@ -2438,88 +2850,78 @@ task tce gradient
  Global array virtual files algorithm will be used
 
  Parallel file system coherency ......... OK
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
+ 
  Fock matrix recomputed
  1-e file size   =               49
- 1-e file name   = ./h2o.f1            
- Cpu & wall time / sec            0.0            0.1
-
+ 1-e file name   = ./h2o.f1
+ Cpu & wall time / sec            0.0            0.0
+ 
  tce_ao2e: fast2e=1
  half-transformed integrals in memory
-
+ 
  2-e (intermediate) file size =            6223
- 2-e (intermediate) file name = ./h2o.v2i           
+ 2-e (intermediate) file name = ./h2o.v2i
  Cpu & wall time / sec            0.0            0.0
-
+ 
  tce_mo2e: fast2e=1
  2-e integrals stored in memory
-
+ 
  2-e file size   =             3922
- 2-e file name   = ./h2o.v2            
+ 2-e file name   = ./h2o.v2
  Cpu & wall time / sec            0.0            0.0
- do_pt =   F
- do_lam_pt =   F
- do_cr_pt =   F
- do_lcr_pt =   F
- do_2t_pt =   F
- T1-number-of-tasks                        1
-
+ T1-number-of-tasks                     1
+ 
  t1 file size   =               10
- t1 file name   = ./h2o.t1            
+ t1 file name   = ./h2o.t1
  t1 file handle =       -999
- T2-number-of-boxes                        2
-
+ T2-number-of-boxes                     2
+ 
  t2 file size   =              200
- t2 file name   = ./h2o.t2            
+ t2 file name   = ./h2o.t2
  t2 file handle =       -996
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0883762668417  -0.0350607092571     0.0     0.0     0.0
-    2   0.0304353785527  -0.0443786177663     0.0     0.0     0.0
-    3   0.0117101524134  -0.0471721917122     0.0     0.0     0.0
-    4   0.0047893135486  -0.0481330037587     0.0     0.0     0.0
-    5   0.0020536783418  -0.0484928538575     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                        5                        5
-    6   0.0000638196697  -0.0487392800799     0.0     0.0     0.0
-    7   0.0000206005774  -0.0487388422114     0.0     0.0     0.0
-    8   0.0000098700620  -0.0487390917953     0.0     0.0     0.0
-    9   0.0000049252527  -0.0487392233000     0.0     0.0     0.0
-   10   0.0000024864288  -0.0487392905622     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                       10                        5
-   11   0.0000001622333  -0.0487393575827     0.0     0.0     0.0
-   12   0.0000000550405  -0.0487393686399     0.0     0.0     0.0
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0883762668416  -0.0350607092568     0.0     0.0
+    2   0.0304353785526  -0.0443786177660     0.0     0.0
+    3   0.0117101524133  -0.0471721917119     0.0     0.0
+    4   0.0047893135485  -0.0481330037584     0.0     0.0
+    5   0.0020536783418  -0.0484928538572     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                     5                     5
+    6   0.0000638196697  -0.0487392800796     0.0     0.0
+    7   0.0000206005774  -0.0487388422110     0.0     0.0
+    8   0.0000098700620  -0.0487390917949     0.0     0.0
+    9   0.0000049252527  -0.0487392232996     0.0     0.0
+   10   0.0000024864288  -0.0487392905619     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    10                     5
+   11   0.0000001622333  -0.0487393575823     0.0     0.0
+   12   0.0000000550405  -0.0487393686395     0.0     0.0
  -----------------------------------------------------------------
  Iterations converged
- CCSD correlation energy / hartree =        -0.048739368639852
- CCSD total energy / hartree       =       -75.010826912716130
+ CCSD correlation energy / hartree =        -0.048739368639510
+ CCSD total energy / hartree       =       -75.010826912671860
 
  Singles contributions
 
  Doubles contributions
-
+ 
  Ground-state symmetry is a   
-
+ 
  =========================================
  Excited-state calculation ( a   symmetry)
  =========================================
  Dim. of EOMCC iter. space      500
-
+ 
  x1 file size   =               10
-
+ 
  x2 file size   =              200
- EOMCCSD SOLVER TYPE 1
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =    1.00081460300847     
 
  No. of initial right vectors    1
 
@@ -2529,432 +2931,55 @@ task tce gradient
  --------------------------------------------------------------
 
  Iteration   1 using    1 trial vectors
-   0.3416023620696   0.5140907370318   13.98913     0.0     0.0
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3416023620717   0.5140907370409   13.98913     0.0     0.0
 
  Iteration   2 using    2 trial vectors
-   0.0598613338039   0.4622729353738   12.57909     0.0     0.0
+   0.0598613338042   0.4622729353828   12.57909     0.0     0.0
 
  Iteration   3 using    3 trial vectors
-   0.0239405398844   0.4607734491855   12.53829     0.0     0.0
+   0.0239405398843   0.4607734491944   12.53829     0.0     0.0
 
  Iteration   4 using    4 trial vectors
-   0.0092420638136   0.4607018384082   12.53634     0.0     0.0
+   0.0092420638133   0.4607018384171   12.53634     0.0     0.0
 
  Iteration   5 using    5 trial vectors
-   0.0010697040526   0.4606866929735   12.53593     0.0     0.0
+   0.0010697040526   0.4606866929824   12.53593     0.0     0.0
 
  Iteration   6 using    6 trial vectors
-   0.0002479595398   0.4606860777023   12.53591     0.0     0.0
+   0.0002479595398   0.4606860777112   12.53591     0.0     0.0
 
  Iteration   7 using    7 trial vectors
-   0.0000778658824   0.4606857825415   12.53590     0.0     0.0
+   0.0000778658824   0.4606857825504   12.53590     0.0     0.0
 
  Iteration   8 using    8 trial vectors
-   0.0000206064175   0.4606857849557   12.53590     0.0     0.0
+   0.0000206064177   0.4606857849646   12.53590     0.0     0.0
 
  Iteration   9 using    9 trial vectors
-   0.0000118540215   0.4606858471920   12.53591     0.0     0.0
+   0.0000118540216   0.4606858472009   12.53591     0.0     0.0
 
  Iteration  10 using   10 trial vectors
-   0.0000000167359   0.4606857973500   12.53590     0.0     0.0
+   0.0000000167359   0.4606857973589   12.53590     0.0     0.0
  --------------------------------------------------------------
  Iterations converged
- largest EOMCCSD amplitudes: R1 and R2
-
- Singles contributions
-     6a   (alpha) ---     5a   (alpha)       -0.9507295277
-
- Doubles contributions
-     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1029707668
-     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1302374869
-     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )       -0.1302374869
-     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )       -0.1029707668
-
- Parallel integral file used       1 records with       0 large values
-
- step     3 energy         -74.55014112
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =     7
-  atoms           =     3
-  closed shells   =     5
-  open shells     =     0
-  charge          =   0.00
-  wavefunction    = RHF 
-  input vectors   = ./h2o.movecs
-  output vectors  = ./h2o.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                           sto-3g                  1        1   1s
- O                           sto-3g                  3        5   2s1p
-
-
-
- Forming initial guess at       4.0s
-
-
- Loading old vectors from job with title :
-
-
-
-
- Starting SCF solution at       4.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-10
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-10
- ----------------------------------------------
-
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -74.9636115704  9.70D-03  8.27D-03      2.2
-                 2      -74.9636237447  5.71D-05  3.54D-05      2.2
-                 3      -74.9636237449  1.47D-09  1.11D-09      2.2
-                 4      -74.9636237449  1.91D-12  1.37D-12      2.2
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =    -74.963623744947
-      One-electron energy =   -122.306343897290
-      Two-electron energy =     38.182435450718
- Nuclear repulsion energy =      9.160284701624
-
-        Time for solution =      0.0s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1  -20.2431
-    2   -1.2672
-    3   -0.6149
-    4   -0.4541
-    5   -0.3915
-    6    0.6030
-    7    0.7361
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    2  Occ=2.000000D+00  E=-1.267234D+00
-              MO Center= -4.8D-21, -8.4D-05,  6.8D-02, r^2= 5.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.834742  1 O  s                  1     -0.232883  1 O  s          
-     7      0.158376  3 H  s                  6      0.158329  2 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-6.149100D-01
-              MO Center=  1.3D-23,  2.6D-05,  1.4D-01, r^2= 8.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.607213  1 O  py                 7     -0.445615  3 H  s          
-     6      0.445612  2 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-4.540574D-01
-              MO Center= -1.1D-19, -2.9D-06, -1.6D-01, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.773934  1 O  pz                 2     -0.537535  1 O  s          
-     6      0.280078  2 H  s                  7      0.279998  3 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-3.914741D-01
-              MO Center=  1.4D-19, -4.2D-05, -1.2D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.000000  1 O  px         
-
- Vector    6  Occ=0.000000D+00  E= 6.030394D-01
-              MO Center= -2.4D-20,  5.3D-04,  3.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.876716  1 O  s                  6     -0.794067  2 H  s          
-     7     -0.793354  3 H  s                  5      0.745529  1 O  pz         
-
- Vector    7  Occ=0.000000D+00  E= 7.360868D-01
-              MO Center=  1.9D-23, -5.6D-04,  2.3D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.986596  1 O  py                 7      0.836151  3 H  s          
-     6     -0.835288  2 H  s          
-
-
- center of mass
- --------------
- x =   0.00000000 y =  -0.00006627 z =  -0.10431955
-
- moments of inertia (a.u.)
  ------------------
-           6.364577064517           0.000000000000           0.000000000000
-           0.000000000000           2.243145059415          -0.000328261993
-           0.000000000000          -0.000328261993           4.121432005103
 
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    8     8.36   2.00  1.83  4.53
-    2 H    1     0.82   0.82
-    3 H    1     0.82   0.82
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0      0.000000      0.000000     10.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000007      0.000000     -0.000558
-     1   0 0 1      0.678627      0.000000     -0.057151
-
-     2   2 0 0     -4.533861      0.000000      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -3.253303      0.000000      4.089432
-     2   0 1 1     -0.000003      0.000000      0.000305
-     2   0 0 2     -4.011750      0.000000      2.005296
-
-
- Parallel integral file used       1 records with       0 large values
-
-                   NWChem Extensible Many-Electron Theory Module
-                   ---------------------------------------------
-
-              ======================================================
-                   This portion of the program was automatically
-                  generated by a Tensor Contraction Engine (TCE).
-                  The development of this portion of the program
-                 and TCE was supported by US Department of Energy,
-                Office of Science, Office of Basic Energy Science.
-                      TCE is a product of Battelle and PNNL.
-              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
-              ======================================================
-
-            General Information
-            -------------------
-      Number of processors :     1
-         Wavefunction type : Restricted Hartree-Fock
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-           No. of orbitals :    14
-            Alpha orbitals :     7
-             Beta orbitals :     7
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity : singlet 
-    Number of AO functions :     7
-       Number of AO shells :     5
-        Use of symmetry is : off
-      Symmetry adaption is : off
-         Schwarz screening : 0.10D-09
-
-          Correlation Information
-          -----------------------
-          Calculation type : Coupled-cluster singles & doubles                           
-   Perturbative correction : none                                                        
-            Max iterations :      100
-        Residual threshold : 0.10D-06
-     T(0) DIIS level shift : 0.00D+00
-     L(0) DIIS level shift : 0.00D+00
-     T(1) DIIS level shift : 0.00D+00
-     L(1) DIIS level shift : 0.00D+00
-     T(R) DIIS level shift : 0.00D+00
-     T(I) DIIS level shift : 0.00D+00
-   CC-T/L Amplitude update :  5-th order DIIS
-     No. of excited states :     1
-               Target root :     1
-           Target symmetry : none
-      Symmetry restriction : off
-   Dipole & oscillator str : off
-                I/O scheme : Global Array Library
-
-            Memory Information
-            ------------------
-          Available GA space size is      98303951 doubles
-          Available MA space size is      98303156 doubles
-
- Maximum block size        63 doubles
-
- tile_dim =      5
-
- Block   Spin    Irrep     Size     Offset   Alpha
- -------------------------------------------------
-   1    alpha     a      5 doubles       0       1
-   2    beta      a      5 doubles       5       1
-   3    alpha     a      2 doubles      10       3
-   4    beta      a      2 doubles      12       3
-
- Global array virtual files algorithm will be used
-
- Parallel file system coherency ......... OK
-
- #quartets = 1.200D+02 #integrals = 2.600D+02 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./h2o.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = ******
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- Fock matrix recomputed
- 1-e file size   =               49
- 1-e file name   = ./h2o.f1            
- Cpu & wall time / sec            0.0            0.1
-
- tce_ao2e: fast2e=1
- half-transformed integrals in memory
-
- 2-e (intermediate) file size =            6223
- 2-e (intermediate) file name = ./h2o.v2i           
- Cpu & wall time / sec            0.0            0.0
-
- tce_mo2e: fast2e=1
- 2-e integrals stored in memory
-
- 2-e file size   =             3922
- 2-e file name   = ./h2o.v2            
- Cpu & wall time / sec            0.0            0.0
- do_pt =   F
- do_lam_pt =   F
- do_cr_pt =   F
- do_lcr_pt =   F
- do_2t_pt =   F
- T1-number-of-tasks                        1
-
- t1 file size   =               10
- t1 file name   = ./h2o.t1            
- t1 file handle =       -999
- T2-number-of-boxes                        2
-
- t2 file size   =              200
- t2 file name   = ./h2o.t2            
- t2 file handle =       -996
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0891599164062  -0.0358882565409     0.0     0.0     0.0
-    2   0.0309278294232  -0.0454397732923     0.0     0.0     0.0
-    3   0.0119830147439  -0.0483143600805     0.0     0.0     0.0
-    4   0.0049278849373  -0.0493094283051     0.0     0.0     0.0
-    5   0.0021215539692  -0.0496846252877     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                        5                        5
-    6   0.0000651015222  -0.0499439405079     0.0     0.0     0.0
-    7   0.0000208044329  -0.0499434948357     0.0     0.0     0.0
-    8   0.0000099517749  -0.0499437432675     0.0     0.0     0.0
-    9   0.0000049682719  -0.0499438723613     0.0     0.0     0.0
-   10   0.0000025110984  -0.0499439386713     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                       10                        5
-   11   0.0000001693216  -0.0499440052012     0.0     0.0     0.0
-   12   0.0000000571873  -0.0499440170331     0.0     0.0     0.0
- -----------------------------------------------------------------
- Iterations converged
- CCSD correlation energy / hartree =        -0.049944017033058
- CCSD total energy / hartree       =       -75.013567761979970
-
- Singles contributions
-
- Doubles contributions
-
- Ground-state symmetry is a   
-
- =========================================
- Excited-state calculation ( a   symmetry)
- =========================================
- Dim. of EOMCC iter. space      500
-
- x1 file size   =               10
-
- x2 file size   =              200
- EOMCCSD SOLVER TYPE 1
-
- No. of initial right vectors    1
-
- EOM-CCSD right-hand side iterations
- --------------------------------------------------------------
-      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
- --------------------------------------------------------------
-
- Iteration   1 using    1 trial vectors
-   0.3408234800630   0.5082741302369   13.83085     0.0     0.0
-
- Iteration   2 using    2 trial vectors
-   0.0601429317063   0.4558705671297   12.40487     0.0     0.0
-
- Iteration   3 using    3 trial vectors
-   0.0242548285686   0.4543302543447   12.36296     0.0     0.0
-
- Iteration   4 using    4 trial vectors
-   0.0093575705200   0.4542584354715   12.36101     0.0     0.0
-
- Iteration   5 using    5 trial vectors
-   0.0010781931713   0.4542431850774   12.36059     0.0     0.0
-
- Iteration   6 using    6 trial vectors
-   0.0002535938441   0.4542423586059   12.36057     0.0     0.0
-
- Iteration   7 using    7 trial vectors
-   0.0000810200448   0.4542420223504   12.36056     0.0     0.0
-
- Iteration   8 using    8 trial vectors
-   0.0000215546971   0.4542420228064   12.36056     0.0     0.0
-
- Iteration   9 using    9 trial vectors
-   0.0000131739369   0.4542420929913   12.36056     0.0     0.0
-
- Iteration  10 using   10 trial vectors
-   0.0000000189042   0.4542420370317   12.36056     0.0     0.0
- --------------------------------------------------------------
- Iterations converged
+ Excited state root  1
+ Excitation energy / hartree =        0.460685797358874
+                   / eV      =       12.535903709576665
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     6a   (alpha) ---     5a   (alpha)        0.9494832164
+     6a   (alpha) ---     5a   (alpha)        0.9507295277
 
  Doubles contributions
-     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1041302666
-     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1317324418
-     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1317324418
-     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1041302666
-
- Parallel integral file used       1 records with       0 large values
-
- step    -3 energy         -74.55932572
-            gradient         0.459230
+     6a   (alpha)     7a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1029707668
+     6a   (alpha)     7a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1302374869
+     7a   (alpha)     6a   (beta ) ---     3a   (alpha)     5a   (beta )        0.1302374869
+     7a   (alpha)     6a   (beta ) ---     5a   (alpha)     3a   (beta )        0.1029707668
+ step    -3 energy         -74.55014112
+            gradient        -0.459230
 
 
                          TCE ENERGY GRADIENTS
@@ -2964,36 +2989,25 @@ task tce gradient
    1 O       0.000000   0.000000  -0.221435    0.000000  -0.000091   0.375029
    2 H       0.000000   1.429937   0.885740    0.000000  -0.309350  -0.187479
    3 H       0.000000  -1.429937   0.885740    0.000000   0.309441  -0.187550
-
-
+ 
+ 
 
  Deleting state for tce with suffix numg
         ./h2o.movecs
+ 
 
-
- Task  times  cpu:        2.5s     wall:        4.5s
-
-
+ Task  times  cpu:        0.9s     wall:        0.9s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 5750     5750     6.09e+04 5970     3.05e+04    0        0        0     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             5.29e+07 2.34e+06 4.19e+07 0.00e+00 0.00e+00 0.00e+00
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 145664 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -3002,40 +3016,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        17	        37
+	maximum number of blocks	        16	        61
 	current total bytes		         0	         0
-	maximum total bytes		   1053576	  22510536
-	maximum total K-bytes		      1054	     22511
-	maximum total M-bytes		         2	        23
-
-
+	maximum total bytes		     80152	  22510936
+	maximum total K-bytes		        81	     22511
+	maximum total M-bytes		         1	        23
+ 
+ 
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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.
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
-      E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
-     M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
-     J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
-      R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
-      V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-             G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
-        R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
-       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
-        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
-        B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
-    X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
-       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
-
- Total times  cpu:        2.5s     wall:        4.8s
+ Total times  cpu:        0.9s     wall:        0.9s
diff --git a/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw
new file mode 100644
index 0000000000..6766b5afb0
--- /dev/null
+++ b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw
@@ -0,0 +1,30 @@
+echo
+title h2o
+start h2o
+geometry units bohr 
+symmetry c1
+    H -1.57866004 0.0  0.40931277
+    O  0.00000000 0.0 -0.81862553
+    H  1.57866004 0.0  0.40931277
+end  
+basis "ao basis"   
+  * library 6-31G   
+end
+dft 
+  xc slater 1.0 pw91lda 1.0 
+#  xc slater 1.0 pw91lda 1.0 hfexch 1d-8
+end 
+tddft
+ cis
+ nroots 10
+ algorithm 1
+ notriplet
+ civecs
+ grad
+   root 1
+ end
+end
+#set tddft:tdaloc .false.
+task tddft gradient
+task tddft gradient numerical
+
diff --git a/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.out b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.out
new file mode 100644
index 0000000000..c8e8edfcca
--- /dev/null
+++ b/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.out
@@ -0,0 +1,4429 @@
+ argument  1 = /data/edo/nwchem/nwchem-tddftgrad-dbg/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+title h2o
+start h2o
+geometry units bohr
+symmetry c1
+    H -1.57866004 0.0  0.40931277
+    O  0.00000000 0.0 -0.81862553
+    H  1.57866004 0.0  0.40931277
+end
+basis "ao basis"
+  * library 6-31G
+end
+dft
+  xc slater 1.0 pw91lda 1.0
+#  xc slater 1.0 pw91lda 1.0 hfexch 1d-8
+end
+tddft
+ cis
+ nroots 10
+ algorithm 1
+ notriplet
+ civecs
+ grad
+   root 1
+ end
+end
+set tddft:tdaloc .false.
+task tddft gradient
+task tddft gradient numerical
+
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-tddftgrad-dbg/bin/LINUX64/nwchem
+    date            = Tue Dec  6 12:04:06 2022
+
+    compiled        = Tue_Dec_06_11:52:20_2022
+    source          = /data/edo/nwchem/nwchem-tddftgrad-dbg
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-136-g0e402b11e2
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchem-tddftgrad-dbg/QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw
+    prefix          = h2o.
+    data base       = ./h2o.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                                        h2o
+                                        ---
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 H                    1.0000    -1.57866004     0.00000000     0.98235064
+    2 O                    8.0000     0.00000000     0.00000000    -0.24558766
+    3 H                    1.0000     1.57866004     0.00000000     0.98235064
+
+      Atomic Mass 
+      ----------- 
+
+      H                  1.007825
+      O                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)       8.3167243120
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.05835
+    2 Stretch                  2     3                       1.05835
+    3 Bend                     1     2     3               104.24589
+
+
+            XYZ format geometry
+            -------------------
+     3
+ geometry
+ H                    -0.83539098     0.00000000     0.51983761
+ O                     0.00000000     0.00000000    -0.12995940
+ H                     0.83539098     0.00000000     0.51983761
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |       a.u.
+ ------------------------------------------------------------------------------
+    2 O                |   1 H                |     2.00000  |     2.00000
+    3 H                |   2 O                |     2.00000  |     2.00000
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          2
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    1 H                |   2 O                |   3 H                |   104.25
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          1
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           6-31G                    on all atoms 
+
+
+ tddft_input: filename not found; default name will be used
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.87311370E+01  0.033495
+  1 S  2.82539370E+00  0.234727
+  1 S  6.40121700E-01  0.813757
+
+  2 S  1.61277800E-01  1.000000
+
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  5.48467170E+03  0.001831
+  1 S  8.25234950E+02  0.013950
+  1 S  1.88046960E+02  0.068445
+  1 S  5.29645000E+01  0.232714
+  1 S  1.68975700E+01  0.470193
+  1 S  5.79963530E+00  0.358521
+
+  2 S  1.55396160E+01 -0.110778
+  2 S  3.59993360E+00 -0.148026
+  2 S  1.01376180E+00  1.130767
+
+  3 P  1.55396160E+01  0.070874
+  3 P  3.59993360E+00  0.339753
+  3 P  1.01376180E+00  0.727159
+
+  4 S  2.70005800E-01  1.000000
+
+  5 P  2.70005800E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -75.75081731
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.730161
+ 1-e energy   =    -120.289499
+ 2-e energy   =      36.242614
+ HOMO         =      -0.441850
+ LUMO         =       0.082555
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs
+   Time after variat. SCF:      0.3
+   Time prior to 1st pass:      0.3
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26214172
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.7663133887 -8.41D+01  8.56D-02  4.31D-01     0.4
+ d= 0,ls=0.0,diis     2    -75.6820366292  8.43D-02  5.66D-02  1.24D+00     0.5
+ d= 0,ls=0.0,diis     3    -75.8078460575 -1.26D-01  4.80D-03  2.41D-02     0.5
+ d= 0,ls=0.0,diis     4    -75.8100248849 -2.18D-03  1.13D-03  2.55D-04     0.6
+ d= 0,ls=0.0,diis     5    -75.8100622056 -3.73D-05  2.51D-05  5.32D-07     0.7
+ d= 0,ls=0.0,diis     6    -75.8100622652 -5.97D-08  3.15D-06  8.22D-09     0.8
+
+
+         Total DFT energy =      -75.810062265248
+      One electron energy =     -121.418277627617
+           Coulomb energy =       45.980888359731
+    Exchange-Corr. energy =       -8.689397309328
+ Nuclear repulsion energy =        8.316724311966
+
+ Numeric. integr. density =       10.000001550818
+
+     Total iterative time =      0.5s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860639D+01
+              MO Center= -6.6D-13,  2.1D-12, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994185  2 O  s                  4      0.032919  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.810217D-01
+              MO Center= -3.2D-09, -2.1D-10,  9.7D-02, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.482549  2 O  s                  4      0.456977  2 O  s          
+     3     -0.211976  2 O  s                  7      0.150030  2 O  pz         
+     1      0.128133  1 H  s                 12      0.128133  3 H  s          
+    11      0.082798  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.438681D-01
+              MO Center=  2.1D-09, -3.5D-19,  1.2D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.510097  2 O  px                 9      0.258005  2 O  px         
+     1     -0.244307  1 H  s                 12      0.244307  3 H  s          
+     2     -0.172157  1 H  s                 13      0.172157  3 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.958216D-01
+              MO Center= -2.0D-09, -7.3D-11, -2.1D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.530427  2 O  pz                 8     -0.377794  2 O  s          
+    11      0.368887  2 O  pz                 4     -0.201639  2 O  s          
+     1      0.143536  1 H  s                 12      0.143536  3 H  s          
+     2      0.136826  1 H  s                 13      0.136826  3 H  s          
+     3      0.093415  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.235758D-01
+              MO Center=  7.5D-20,  2.2D-10, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643348  2 O  py                10      0.508135  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 8.536024D-04
+              MO Center= -1.6D-08,  1.0D-10,  5.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.888455  2 O  s                  2      0.828538  1 H  s          
+    13      0.828538  3 H  s                 11     -0.439381  2 O  pz         
+     7     -0.350845  2 O  pz                 4     -0.169149  2 O  s          
+     1      0.138253  1 H  s                 12      0.138253  3 H  s          
+     3      0.086245  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 8.013398D-02
+              MO Center=  1.9D-08,  2.3D-19,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.054850  1 H  s                 13     -1.054850  3 H  s          
+     9      0.674570  2 O  px                 5      0.469695  2 O  px         
+     1      0.149792  1 H  s                 12     -0.149792  3 H  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.425580D-01
+              MO Center= -3.5D-06, -1.0D-16,  4.4D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2     -0.951996  1 H  s                 13      0.951993  3 H  s          
+     1      0.926170  1 H  s                 12     -0.926167  3 H  s          
+     5      0.284992  2 O  px                 9      0.054110  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 7.432135D-01
+              MO Center=  3.5D-06, -3.5D-10,  4.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.771955  1 H  s                 12      0.771959  3 H  s          
+     2     -0.718452  1 H  s                 13     -0.718456  3 H  s          
+     7     -0.608857  2 O  pz                 8      0.449672  2 O  s          
+    11      0.389072  2 O  pz                 4     -0.215105  2 O  s          
+     3      0.031810  2 O  s          
+
+ Vector   10  Occ=0.000000D+00  E= 8.285773D-01
+              MO Center= -2.8D-19,  1.0D-09, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038193  2 O  py                 6      0.960286  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.017555D-01
+              MO Center= -2.3D-09, -4.3D-10, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.093874  2 O  pz                 7     -0.724609  2 O  pz         
+     1     -0.504748  1 H  s                 12     -0.504748  3 H  s          
+     4      0.493594  2 O  s                  8     -0.286775  2 O  s          
+     2      0.156704  1 H  s                 13      0.156704  3 H  s          
+     3     -0.069369  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.898576D-01
+              MO Center=  2.7D-09, -1.0D-19, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.644743  2 O  px                 5     -0.933147  2 O  px         
+     2      0.641030  1 H  s                 13     -0.641030  3 H  s          
+     1      0.215155  1 H  s                 12     -0.215155  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.343398D+00
+              MO Center=  1.4D-09, -2.7D-10,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.453878  2 O  s                  4     -1.626617  2 O  s          
+    11      0.826838  2 O  pz                 2     -0.499992  1 H  s          
+    13     -0.499992  3 H  s                  1     -0.456712  1 H  s          
+    12     -0.456712  3 H  s                  7     -0.232834  2 O  pz         
+     3      0.063578  2 O  s          
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =  -0.10816307
+
+ moments of inertia (a.u.)
+ ------------------
+           2.699123758470           0.000000000000           0.000000000000
+           0.000000000000           7.722461223974           0.000000000000
+           0.000000000000           0.000000000000           5.023337465503
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.975862      0.487931      0.487931      0.000000
+
+     2   2 0 0     -3.123223     -4.053779     -4.053779      4.984335
+     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     -5.535882     -2.767941     -2.767941      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -4.620653     -3.516593     -3.516593      2.412532
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18873036 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.224     0.001     6.107
+    2    1    4    6 a        -0.296     0.001     8.073
+    3    1    5    7 a        -0.224     0.080     8.264
+    4    1    4    7 a        -0.296     0.080    10.230
+    5    1    3    6 a        -0.444     0.001    12.101
+    6    1    3    7 a        -0.444     0.080    14.259
+    7    1    2    6 a        -0.881     0.001    23.997
+    8    1    2    7 a        -0.881     0.080    26.154
+    9    1    5    8 a        -0.224     0.743    26.290
+   10    1    5    9 a        -0.224     0.743    26.308
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.30E+00   0.10+100        0.3
+    2     20       2     0.44E-01   0.56E-01        0.3
+    3     28       6     0.43E-02   0.31E-02        0.3
+    4     32      10     0.47E-04   0.15E-04        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.810062265248 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.241681706 a.u.                6.5765 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.20037   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.01014  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0064686596
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002379
+     Total Oscillator Strength                     0.0064688975
+
+     Occ.    5  a   ---  Virt.    6  a        0.99962
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.314736921 a.u.                8.5644 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.14105  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000033
+     Magnetic Dipole                               0.0000005070
+     Total Oscillator Strength                     0.0000005103
+
+     Occ.    5  a   ---  Virt.    7  a       -0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.331994623 a.u.                9.0340 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.70269
+     Transition Moments   XX  0.88144  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.14521  YZ -0.00000  ZZ  0.41085
+     Dipole Oscillator Strength                    0.1092873630
+     Electric Quadrupole                           0.0000000271
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1092873900
+
+     Occ.    3  a   ---  Virt.    7  a       -0.19118
+     Occ.    4  a   ---  Virt.    6  a       -0.97816
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.411316870 a.u.               11.1925 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.49325   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.47403
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0667132095
+     Electric Quadrupole                           0.0000000833
+     Magnetic Dipole                               0.0000009130
+     Total Oscillator Strength                     0.0667142058
+
+     Occ.    3  a   ---  Virt.    6  a       -0.34044
+     Occ.    4  a   ---  Virt.    7  a       -0.93755
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.491189233 a.u.               13.3659 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  1.40633   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  1.27554
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.6476337983
+     Electric Quadrupole                           0.0000010267
+     Magnetic Dipole                               0.0000000154
+     Total Oscillator Strength                     0.6476348404
+
+     Occ.    3  a   ---  Virt.    6  a       -0.93580
+     Occ.    3  a   ---  Virt.    9  a        0.07147
+     Occ.    4  a   ---  Virt.    7  a        0.33492
+     Occ.    4  a   ---  Virt.    8  a       -0.07297
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.624339552 a.u.               16.9892 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.95699
+     Transition Moments   XX -2.34300  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.15366  YZ -0.00000  ZZ -0.78398
+     Dipole Oscillator Strength                    0.3811919616
+     Electric Quadrupole                           0.0000016461
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.3811936077
+
+     Occ.    2  a   ---  Virt.    6  a       -0.15035
+     Occ.    3  a   ---  Virt.    7  a       -0.94551
+     Occ.    3  a   ---  Virt.    8  a        0.10141
+     Occ.    3  a   ---  Virt.   12  a       -0.05136
+     Occ.    4  a   ---  Virt.    6  a        0.16157
+     Occ.    4  a   ---  Virt.    9  a       -0.11220
+     Occ.    4  a   ---  Virt.   11  a       -0.08166
+     Occ.    5  a   ---  Virt.   10  a        0.15273
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.943071395 a.u.               25.6623 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.22714
+     Transition Moments   XX -1.15348  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.13007  YZ -0.00000  ZZ -0.66696
+     Dipole Oscillator Strength                    0.0324376899
+     Electric Quadrupole                           0.0000018755
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0324395654
+
+     Occ.    2  a   ---  Virt.    6  a        0.94344
+     Occ.    2  a   ---  Virt.    9  a       -0.05696
+     Occ.    3  a   ---  Virt.    7  a       -0.07540
+     Occ.    3  a   ---  Virt.   12  a       -0.05358
+     Occ.    4  a   ---  Virt.    9  a       -0.14467
+     Occ.    5  a   ---  Virt.   10  a        0.27420
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.969506859 a.u.               26.3816 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.45903  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000010225
+     Magnetic Dipole                               0.0000006322
+     Total Oscillator Strength                     0.0000016547
+
+     Occ.    5  a   ---  Virt.    8  a        0.99985
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.981134725 a.u.               26.6980 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.38593   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.10237  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0974206402
+     Electric Quadrupole                           0.0000000527
+     Magnetic Dipole                               0.0000004408
+     Total Oscillator Strength                     0.0974211337
+
+     Occ.    5  a   ---  Virt.    9  a       -0.99902
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.005476271 a.u.               27.3604 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.25024   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.65939
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0419740636
+     Electric Quadrupole                           0.0000023536
+     Magnetic Dipole                               0.0000005774
+     Total Oscillator Strength                     0.0419769946
+
+     Occ.    2  a   ---  Virt.    7  a       -0.96189
+     Occ.    3  a   ---  Virt.    9  a       -0.08078
+     Occ.    4  a   ---  Virt.    8  a       -0.24987
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.810062265248
+        Excitation energy =      0.241681706322
+     Excited state energy =    -75.568380558926
+
+  stored tddft:energy   -75.568380558925895     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+
+
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+
+
+ ./h2o.civecs_singlet                                                                                                                                                                                                                                           
+                                        h2o
+
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1
+
+ Start at time  cpu:        2.0s  wall:        2.2s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.24168170632159
+  0 tda  T
+  2 tda  T
+
+
+Iterative solution of linear equations
+  No. of variables       40
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-04
+        Start time      2.4
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    1.03D+00       2.4
+     2      2    1.21D-02       2.5
+     3      3    3.29D-03       2.6
+     4      4    3.50D-05       2.6
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1      0.038360
+
+     2   2 0 0     -6.310456
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -5.370365
+     2   0 1 1     -0.000000
+     2   0 0 2     -6.663319
+
+
+     No. of electrons (tr(P*S)):     0.1000000E+02
+
+
+
+                         Root   1
+
+                         TDDFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 H      -1.578660   0.000000   0.982351    0.044801  -0.000000  -0.024741
+   2 O       0.000000   0.000000  -0.245588    0.000000   0.000000   0.049482
+   3 H       1.578660   0.000000   0.982351   -0.044801  -0.000000  -0.024741
+
+ TDDFT Gradient time  cpu:        0.8s  wall:        0.8s
+
+ Task  times  cpu:        2.6s     wall:        2.8s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                         NWChem Numerical Gradients Module
+                         ---------------------------------
+
+
+ No. of totally-symmetric internal modes =   3
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+h2o
+
+   Time after variat. SCF:      3.0
+   Time prior to 1st pass:      3.0
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.8100622660 -8.41D+01  1.42D-06  1.32D-10     3.1
+ d= 0,ls=0.0,diis     2    -75.8100622660  4.32D-11  9.00D-07  5.99D-10     3.2
+
+
+         Total DFT energy =      -75.810062265953
+      One electron energy =     -121.418518999598
+           Coulomb energy =       45.981161925587
+    Exchange-Corr. energy =       -8.689429503909
+ Nuclear repulsion energy =        8.316724311966
+
+ Numeric. integr. density =       10.000001550791
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860640D+01
+              MO Center=  9.7D-13,  2.3D-12, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994185  2 O  s                  4      0.032919  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.810238D-01
+              MO Center=  4.5D-10, -6.1D-10,  9.7D-02, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.482549  2 O  s                  4      0.456978  2 O  s          
+     3     -0.211976  2 O  s                  7      0.150031  2 O  pz         
+     1      0.128133  1 H  s                 12      0.128133  3 H  s          
+    11      0.082798  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.438697D-01
+              MO Center=  2.6D-10,  7.5D-20,  1.2D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.510098  2 O  px                 9      0.258005  2 O  px         
+     1     -0.244307  1 H  s                 12      0.244307  3 H  s          
+     2     -0.172156  1 H  s                 13      0.172156  3 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.958233D-01
+              MO Center=  1.7D-10, -6.2D-10, -2.1D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.530428  2 O  pz                 8     -0.377793  2 O  s          
+    11      0.368888  2 O  pz                 4     -0.201639  2 O  s          
+     1      0.143535  1 H  s                 12      0.143535  3 H  s          
+     2      0.136824  1 H  s                 13      0.136824  3 H  s          
+     3      0.093415  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.235778D-01
+              MO Center=  1.0D-19,  1.3D-09, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643348  2 O  py                10      0.508135  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 8.524285D-04
+              MO Center=  6.0D-09, -2.6D-11,  5.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.888454  2 O  s                  2      0.828538  1 H  s          
+    13      0.828538  3 H  s                 11     -0.439380  2 O  pz         
+     7     -0.350845  2 O  pz                 4     -0.169150  2 O  s          
+     1      0.138253  1 H  s                 12      0.138253  3 H  s          
+     3      0.086245  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 8.013290D-02
+              MO Center= -6.7D-09, -4.3D-20,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.054850  1 H  s                 13     -1.054850  3 H  s          
+     9      0.674569  2 O  px                 5      0.469695  2 O  px         
+     1      0.149792  1 H  s                 12     -0.149792  3 H  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.425571D-01
+              MO Center=  1.3D-06,  4.8D-17,  4.4D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2     -0.951994  1 H  s                 13      0.951995  3 H  s          
+     1      0.926168  1 H  s                 12     -0.926169  3 H  s          
+     5      0.284992  2 O  px                 9      0.054109  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 7.432124D-01
+              MO Center= -1.3D-06, -1.7D-10,  4.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.771957  1 H  s                 12      0.771955  3 H  s          
+     2     -0.718455  1 H  s                 13     -0.718453  3 H  s          
+     7     -0.608859  2 O  pz                 8      0.449673  2 O  s          
+    11      0.389075  2 O  pz                 4     -0.215105  2 O  s          
+     3      0.031810  2 O  s          
+
+ Vector   10  Occ=0.000000D+00  E= 8.285758D-01
+              MO Center= -2.0D-19,  4.3D-10, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038193  2 O  py                 6      0.960286  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.017542D-01
+              MO Center=  3.0D-10, -2.6D-10, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.093873  2 O  pz                 7     -0.724607  2 O  pz         
+     1     -0.504750  1 H  s                 12     -0.504750  3 H  s          
+     4      0.493595  2 O  s                  8     -0.286776  2 O  s          
+     2      0.156706  1 H  s                 13      0.156706  3 H  s          
+     3     -0.069369  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.898562D-01
+              MO Center=  1.9D-10,  8.8D-20, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.644743  2 O  px                 5     -0.933147  2 O  px         
+     2      0.641030  1 H  s                 13     -0.641030  3 H  s          
+     1      0.215155  1 H  s                 12     -0.215155  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.343396D+00
+              MO Center= -6.5D-10, -4.8D-11,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.453878  2 O  s                  4     -1.626617  2 O  s          
+    11      0.826838  2 O  pz                 2     -0.499992  1 H  s          
+    13     -0.499992  3 H  s                  1     -0.456713  1 H  s          
+    12     -0.456713  3 H  s                  7     -0.232833  2 O  pz         
+     3      0.063578  2 O  s          
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =  -0.10816307
+
+ moments of inertia (a.u.)
+ ------------------
+           2.699123758470           0.000000000000           0.000000000000
+           0.000000000000           7.722461223974           0.000000000000
+           0.000000000000           0.000000000000           5.023337465503
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1      0.975870      0.487935      0.487935      0.000000
+
+     2   2 0 0     -3.123202     -4.053769     -4.053769      4.984335
+     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     -5.535876     -2.767938     -2.767938      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -4.620643     -3.516587     -3.516587      2.412532
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18872828 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.224     0.001     6.107
+    2    1    4    6 a        -0.296     0.001     8.073
+    3    1    5    7 a        -0.224     0.080     8.264
+    4    1    4    7 a        -0.296     0.080    10.230
+    5    1    3    6 a        -0.444     0.001    12.102
+    6    1    3    7 a        -0.444     0.080    14.259
+    7    1    2    6 a        -0.881     0.001    23.997
+    8    1    2    7 a        -0.881     0.080    26.154
+    9    1    5    8 a        -0.224     0.743    26.290
+   10    1    5    9 a        -0.224     0.743    26.308
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.30E+00   0.10+100        0.3
+    2     20       2     0.44E-01   0.56E-01        0.3
+    3     28       6     0.43E-02   0.31E-02        0.3
+    4     32      10     0.47E-04   0.15E-04        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.810062265953 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.241682476 a.u.                6.5765 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.20037   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.01014  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0064686739
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002379
+     Total Oscillator Strength                     0.0064689119
+
+     Occ.    5  a   ---  Virt.    6  a       -0.99962
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.314737787 a.u.                8.5645 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.14105  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000033
+     Magnetic Dipole                               0.0000005070
+     Total Oscillator Strength                     0.0000005103
+
+     Occ.    5  a   ---  Virt.    7  a       -0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.331994984 a.u.                9.0340 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.70269
+     Transition Moments   XX  0.88143  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.14521  YZ -0.00000  ZZ  0.41085
+     Dipole Oscillator Strength                    0.1092869142
+     Electric Quadrupole                           0.0000000271
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1092869413
+
+     Occ.    3  a   ---  Virt.    7  a       -0.19118
+     Occ.    4  a   ---  Virt.    6  a       -0.97816
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.411317407 a.u.               11.1925 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.49324   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.47403
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0667125894
+     Electric Quadrupole                           0.0000000833
+     Magnetic Dipole                               0.0000009130
+     Total Oscillator Strength                     0.0667135856
+
+     Occ.    3  a   ---  Virt.    6  a        0.34044
+     Occ.    4  a   ---  Virt.    7  a        0.93755
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.491189525 a.u.               13.3660 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -1.40632   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -1.27553
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.6476319326
+     Electric Quadrupole                           0.0000010267
+     Magnetic Dipole                               0.0000000154
+     Total Oscillator Strength                     0.6476329748
+
+     Occ.    3  a   ---  Virt.    6  a        0.93580
+     Occ.    3  a   ---  Virt.    9  a       -0.07147
+     Occ.    4  a   ---  Virt.    7  a       -0.33492
+     Occ.    4  a   ---  Virt.    8  a        0.07297
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.624339807 a.u.               16.9892 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.95699
+     Transition Moments   XX  2.34299  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.15366  YZ -0.00000  ZZ  0.78398
+     Dipole Oscillator Strength                    0.3811905425
+     Electric Quadrupole                           0.0000016461
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.3811921886
+
+     Occ.    2  a   ---  Virt.    6  a        0.15035
+     Occ.    3  a   ---  Virt.    7  a        0.94551
+     Occ.    3  a   ---  Virt.    8  a       -0.10141
+     Occ.    3  a   ---  Virt.   12  a        0.05136
+     Occ.    4  a   ---  Virt.    6  a       -0.16157
+     Occ.    4  a   ---  Virt.    9  a        0.11220
+     Occ.    4  a   ---  Virt.   11  a        0.08166
+     Occ.    5  a   ---  Virt.   10  a       -0.15273
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.943072147 a.u.               25.6623 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.22714
+     Transition Moments   XX -1.15347  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.13007  YZ -0.00000  ZZ -0.66695
+     Dipole Oscillator Strength                    0.0324377971
+     Electric Quadrupole                           0.0000018755
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0324396726
+
+     Occ.    2  a   ---  Virt.    6  a        0.94344
+     Occ.    2  a   ---  Virt.    9  a       -0.05696
+     Occ.    3  a   ---  Virt.    7  a       -0.07540
+     Occ.    3  a   ---  Virt.   12  a       -0.05358
+     Occ.    4  a   ---  Virt.    9  a       -0.14467
+     Occ.    5  a   ---  Virt.   10  a        0.27420
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.969507956 a.u.               26.3817 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.45903  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000010225
+     Magnetic Dipole                               0.0000006322
+     Total Oscillator Strength                     0.0000016547
+
+     Occ.    5  a   ---  Virt.    8  a       -0.99985
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.981135485 a.u.               26.6981 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.38593   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.10237  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0974203115
+     Electric Quadrupole                           0.0000000527
+     Magnetic Dipole                               0.0000004408
+     Total Oscillator Strength                     0.0974208050
+
+     Occ.    5  a   ---  Virt.    9  a        0.99902
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.005477250 a.u.               27.3604 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.25024   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.65939
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0419742116
+     Electric Quadrupole                           0.0000023536
+     Magnetic Dipole                               0.0000005774
+     Total Oscillator Strength                     0.0419771426
+
+     Occ.    2  a   ---  Virt.    7  a       -0.96189
+     Occ.    3  a   ---  Virt.    9  a       -0.08078
+     Occ.    4  a   ---  Virt.    8  a       -0.24987
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.810062265953
+        Excitation energy =      0.241682476158
+     Excited state energy =    -75.568379789795
+
+  stored tddft:energy   -75.568379789795102     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+ Reference energy         -75.56837979
+
+
+ Saving state for tddft with suffix numg
+        ./h2o.movecs
+
+ Finite difference step  1.00000D-02
+ Use five point formula F
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+h2o
+
+   Time after variat. SCF:      4.6
+   Time prior to 1st pass:      4.6
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.8095900888 -8.41D+01  5.06D-04  4.30D-05     4.7
+ d= 0,ls=0.0,diis     2    -75.8095949082 -4.82D-06  3.29D-04  2.18D-05     4.8
+ d= 0,ls=0.0,diis     3    -75.8095952724 -3.64D-07  1.60D-04  1.78D-05     4.9
+ d= 0,ls=0.0,diis     4    -75.8095969704 -1.70D-06  4.66D-06  3.60D-09     5.0
+ d= 0,ls=0.0,diis     5    -75.8095969709 -5.43D-10  5.94D-07  6.24D-11     5.0
+
+
+         Total DFT energy =      -75.809596970935
+      One electron energy =     -121.381829739479
+           Coulomb energy =       45.963449464301
+    Exchange-Corr. energy =       -8.687458745805
+ Nuclear repulsion energy =        8.296242050049
+
+ Numeric. integr. density =       10.000001629710
+
+     Total iterative time =      0.4s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860664D+01
+              MO Center= -2.0D-03,  2.3D-16, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994185  2 O  s                  4      0.032908  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.799014D-01
+              MO Center= -3.9D-03,  1.2D-13,  9.6D-02, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.483351  2 O  s                  4      0.457245  2 O  s          
+     3     -0.212103  2 O  s                  7      0.149319  2 O  pz         
+     1      0.128595  1 H  s                 12      0.126450  3 H  s          
+    11      0.082683  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.433981D-01
+              MO Center=  1.8D-03,  1.8D-17,  1.2D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.509705  2 O  px                 9      0.258362  2 O  px         
+     1     -0.244178  1 H  s                 12      0.243748  3 H  s          
+    13      0.172890  3 H  s                  2     -0.171951  1 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.954495D-01
+              MO Center= -1.1D-03,  1.0D-13, -2.1D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.530498  2 O  pz                 8     -0.376846  2 O  s          
+    11      0.369173  2 O  pz                 4     -0.201174  2 O  s          
+     1      0.143433  1 H  s                 12      0.143659  3 H  s          
+    13      0.138037  3 H  s                  2      0.136919  1 H  s          
+     3      0.093177  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.233478D-01
+              MO Center= -2.0D-03, -2.5D-13, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643386  2 O  py                10      0.508094  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 1.294254D-06
+              MO Center=  2.1D-02,  2.1D-14,  5.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.884313  2 O  s                 13      0.836458  3 H  s          
+     2      0.815871  1 H  s                 11     -0.438817  2 O  pz         
+     7     -0.351360  2 O  pz                 4     -0.169181  2 O  s          
+    12      0.142048  3 H  s                  1      0.136657  1 H  s          
+     3      0.086188  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 7.919916D-02
+              MO Center= -2.5D-02, -5.6D-17,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.064557  1 H  s                 13     -1.035648  3 H  s          
+     9      0.673582  2 O  px                 5      0.470219  2 O  px         
+     1      0.150877  1 H  s                 12     -0.149551  3 H  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.401218D-01
+              MO Center=  7.8D-01, -2.1D-14,  4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.152908  3 H  s                 13     -1.131475  3 H  s          
+     7     -0.502609  2 O  pz                 8      0.381460  2 O  s          
+    11      0.322444  2 O  pz                 4     -0.180870  2 O  s          
+     5     -0.158956  2 O  px                 1      0.142293  1 H  s          
+     2     -0.078378  1 H  s                  3      0.026513  2 O  s          
+
+ Vector    9  Occ=0.000000D+00  E= 7.434587D-01
+              MO Center= -7.8D-01, -4.1D-14,  4.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.199138  1 H  s                  2     -1.190450  1 H  s          
+    13      0.405384  3 H  s                 12     -0.349707  3 H  s          
+     7     -0.332178  2 O  pz                 8      0.242658  2 O  s          
+     5      0.241436  2 O  px                11      0.208529  2 O  pz         
+     4     -0.117024  2 O  s                  9      0.039522  2 O  px         
+
+ Vector   10  Occ=0.000000D+00  E= 8.286712D-01
+              MO Center= -2.0D-03,  6.1D-14, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038213  2 O  py                 6      0.960261  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.012635D-01
+              MO Center=  2.3D-03,  1.1D-14, -3.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.094303  2 O  pz                 7     -0.729517  2 O  pz         
+     1     -0.502066  1 H  s                 12     -0.496256  3 H  s          
+     4      0.490521  2 O  s                  8     -0.286188  2 O  s          
+    13      0.158378  3 H  s                  2      0.149650  1 H  s          
+     3     -0.068822  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.903905D-01
+              MO Center= -5.3D-03, -1.1D-17, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.644066  2 O  px                 5     -0.931767  2 O  px         
+     2      0.637130  1 H  s                 13     -0.626804  3 H  s          
+    12     -0.226293  3 H  s                  1      0.216996  1 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.341988D+00
+              MO Center= -2.3D-03, -3.3D-15,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.446231  2 O  s                  4     -1.626407  2 O  s          
+    11      0.821678  2 O  pz                 2     -0.503911  1 H  s          
+    13     -0.491888  3 H  s                  1     -0.453007  1 H  s          
+    12     -0.453563  3 H  s                  7     -0.233355  2 O  pz         
+     3      0.063994  2 O  s          
+
+
+ center of mass
+ --------------
+ x =  -0.00311654 y =   0.00000000 z =  -0.10817363
+
+ moments of inertia (a.u.)
+ ------------------
+           2.699211719706           0.000000000000          -0.017001730884
+           0.000000000000           7.761578804114           0.000000000000
+          -0.017001730884           0.000000000000           5.062367084407
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0      0.001262      0.013739      0.013739     -0.026217
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.974050      0.487069      0.487069     -0.000089
+
+     2   2 0 0     -3.112404     -4.067764     -4.067764      5.023125
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.001377     -0.007139     -0.007139      0.015655
+     2   0 2 0     -5.539757     -2.769878     -2.769878      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -4.624940     -3.518776     -3.518776      2.412611
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18872828 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.223     0.000     6.078
+    2    1    4    6 a        -0.295     0.000     8.040
+    3    1    5    7 a        -0.223     0.079     8.233
+    4    1    4    7 a        -0.295     0.079    10.195
+    5    1    3    6 a        -0.443     0.000    12.066
+    6    1    3    7 a        -0.443     0.079    14.221
+    7    1    2    6 a        -0.880     0.000    23.943
+    8    1    2    7 a        -0.880     0.079    26.098
+    9    1    5    8 a        -0.223     0.740    26.217
+   10    1    5    9 a        -0.223     0.743    26.308
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.29E+00   0.10+100        0.3
+    2     20       1     0.46E-01   0.56E-01        0.3
+    3     29       6     0.34E-02   0.33E-02        0.3
+    4     33      10     0.40E-04   0.71E-05        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.809596970935 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.240669045 a.u.                6.5489 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.19876   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00085  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00861  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0063385747
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002406
+     Total Oscillator Strength                     0.0063388153
+
+     Occ.    5  a   ---  Virt.    6  a       -0.99962
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.313628702 a.u.                8.5343 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00470   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.13972  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00120  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000046243
+     Electric Quadrupole                           0.0000000032
+     Magnetic Dipole                               0.0000005092
+     Total Oscillator Strength                     0.0000051367
+
+     Occ.    5  a   ---  Virt.    7  a        0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.331010157 a.u.                9.0072 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00817   Y -0.00000   Z  0.70194
+     Transition Moments   XX  0.89003  XY -0.00000  XZ  0.00307
+     Transition Moments   YY  0.14534  YZ  0.00000  ZZ  0.40870
+     Dipole Oscillator Strength                    0.1087452835
+     Electric Quadrupole                           0.0000000275
+     Magnetic Dipole                               0.0000000002
+     Total Oscillator Strength                     0.1087453112
+
+     Occ.    3  a   ---  Virt.    7  a       -0.19230
+     Occ.    4  a   ---  Virt.    6  a       -0.97789
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.409980084 a.u.               11.1561 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.49240   Y -0.00000   Z -0.00841
+     Transition Moments   XX -0.00677  XY -0.00000  XZ  0.47445
+     Transition Moments   YY -0.00194  YZ  0.00000  ZZ -0.00696
+     Dipole Oscillator Strength                    0.0662878444
+     Electric Quadrupole                           0.0000000826
+     Magnetic Dipole                               0.0000009209
+     Total Oscillator Strength                     0.0662888479
+
+     Occ.    3  a   ---  Virt.    6  a        0.34215
+     Occ.    4  a   ---  Virt.    7  a        0.93692
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.490414751 a.u.               13.3449 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  1.41401   Y -0.00000   Z  0.00551
+     Transition Moments   XX  0.01239  XY  0.00000  XZ  1.28151
+     Transition Moments   YY  0.00118  YZ  0.00000  ZZ  0.00708
+     Dipole Oscillator Strength                    0.6537104293
+     Electric Quadrupole                           0.0000010315
+     Magnetic Dipole                               0.0000000156
+     Total Oscillator Strength                     0.6537114764
+
+     Occ.    3  a   ---  Virt.    6  a       -0.93504
+     Occ.    3  a   ---  Virt.    8  a        0.06077
+     Occ.    4  a   ---  Virt.    7  a        0.33661
+     Occ.    4  a   ---  Virt.    9  a       -0.06089
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.623393954 a.u.               16.9634 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00338   Y  0.00000   Z -0.95909
+     Transition Moments   XX -2.35614  XY  0.00000  XZ -0.00276
+     Transition Moments   YY -0.15413  YZ -0.00000  ZZ -0.78496
+     Dipole Oscillator Strength                    0.3822944099
+     Electric Quadrupole                           0.0000016589
+     Magnetic Dipole                               0.0000000001
+     Total Oscillator Strength                     0.3822960689
+
+     Occ.    2  a   ---  Virt.    6  a       -0.15111
+     Occ.    3  a   ---  Virt.    7  a       -0.94510
+     Occ.    3  a   ---  Virt.    8  a       -0.05600
+     Occ.    3  a   ---  Virt.    9  a        0.08494
+     Occ.    3  a   ---  Virt.   12  a       -0.05087
+     Occ.    4  a   ---  Virt.    6  a        0.16256
+     Occ.    4  a   ---  Virt.    8  a       -0.09394
+     Occ.    4  a   ---  Virt.    9  a       -0.06103
+     Occ.    4  a   ---  Virt.   11  a       -0.08241
+     Occ.    5  a   ---  Virt.   10  a        0.15279
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.941472011 a.u.               25.6188 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00102   Y  0.00000   Z  0.22620
+     Transition Moments   XX  1.16301  XY  0.00000  XZ  0.00974
+     Transition Moments   YY -0.12715  YZ -0.00000  ZZ  0.66828
+     Dipole Oscillator Strength                    0.0321138682
+     Electric Quadrupole                           0.0000018831
+     Magnetic Dipole                               0.0000000001
+     Total Oscillator Strength                     0.0321157514
+
+     Occ.    2  a   ---  Virt.    6  a       -0.94347
+     Occ.    3  a   ---  Virt.    7  a        0.07594
+     Occ.    3  a   ---  Virt.   12  a        0.05362
+     Occ.    4  a   ---  Virt.    8  a        0.12208
+     Occ.    4  a   ---  Virt.    9  a        0.08129
+     Occ.    5  a   ---  Virt.   10  a       -0.27274
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.968910803 a.u.               26.3654 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.06107   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.44912  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.01519  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0024087797
+     Electric Quadrupole                           0.0000009782
+     Magnetic Dipole                               0.0000006200
+     Total Oscillator Strength                     0.0024103778
+
+     Occ.    5  a   ---  Virt.    8  a        0.67717
+     Occ.    5  a   ---  Virt.    9  a       -0.73560
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.979012016 a.u.               26.6403 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.38116   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.07750  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.09726  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0948220213
+     Electric Quadrupole                           0.0000000773
+     Magnetic Dipole                               0.0000004460
+     Total Oscillator Strength                     0.0948225445
+
+     Occ.    5  a   ---  Virt.    8  a       -0.73488
+     Occ.    5  a   ---  Virt.    9  a       -0.67682
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.003757285 a.u.               27.3136 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.24752   Y  0.00000   Z -0.00479
+     Transition Moments   XX -0.01186  XY  0.00000  XZ  0.66164
+     Transition Moments   YY -0.00058  YZ  0.00000  ZZ -0.01037
+     Dipole Oscillator Strength                    0.0410143944
+     Electric Quadrupole                           0.0000023577
+     Magnetic Dipole                               0.0000005643
+     Total Oscillator Strength                     0.0410173165
+
+     Occ.    2  a   ---  Virt.    7  a        0.96265
+     Occ.    3  a   ---  Virt.    8  a        0.06804
+     Occ.    4  a   ---  Virt.    8  a       -0.14213
+     Occ.    4  a   ---  Virt.    9  a        0.20215
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.809596970935
+        Excitation energy =      0.240669044885
+     Excited state energy =    -75.568927926050
+
+  stored tddft:energy   -75.568927926049767     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+ step     1 energy         -75.56892793
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+h2o
+
+   Time after variat. SCF:      6.5
+   Time prior to 1st pass:      6.5
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.8104855295 -8.41D+01  5.07D-04  4.37D-05     6.6
+ d= 0,ls=0.0,diis     2    -75.8104904561 -4.93D-06  3.28D-04  2.17D-05     6.7
+ d= 0,ls=0.0,diis     3    -75.8104908153 -3.59D-07  1.60D-04  1.78D-05     6.7
+ d= 0,ls=0.0,diis     4    -75.8104925048 -1.69D-06  4.78D-06  3.81D-09     6.8
+ d= 0,ls=0.0,diis     5    -75.8104925054 -5.71D-10  5.88D-07  6.28D-11     6.9
+
+
+         Total DFT energy =      -75.810492505364
+      One electron energy =     -121.455340013276
+           Coulomb energy =       45.998866704066
+    Exchange-Corr. energy =       -8.691403614268
+ Nuclear repulsion energy =        8.337384418115
+
+ Numeric. integr. density =       10.000001394132
+
+     Total iterative time =      0.4s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860615D+01
+              MO Center=  2.0D-03,  2.7D-16, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994184  2 O  s                  4      0.032931  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.821667D-01
+              MO Center=  3.9D-03,  1.4D-13,  9.8D-02, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.481718  2 O  s                  4      0.456709  2 O  s          
+     3     -0.211847  2 O  s                  7      0.150754  2 O  pz         
+    12      0.129828  3 H  s                  1      0.127671  1 H  s          
+    11      0.082902  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.443346D-01
+              MO Center= -1.8D-03,  1.9D-16,  1.2D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.510489  2 O  px                 9      0.257645  2 O  px         
+     1     -0.244435  1 H  s                 12      0.244858  3 H  s          
+     2     -0.172367  1 H  s                 13      0.171432  3 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.962008D-01
+              MO Center=  1.2D-03,  1.2D-13, -2.1D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.530354  2 O  pz                 8     -0.378747  2 O  s          
+    11      0.368591  2 O  pz                 4     -0.202104  2 O  s          
+     1      0.143639  1 H  s                 12      0.143417  3 H  s          
+     2      0.136729  1 H  s                 13      0.135618  3 H  s          
+     3      0.093654  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.238097D-01
+              MO Center=  2.0D-03, -2.9D-13, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643312  2 O  py                10      0.508174  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 1.668080D-03
+              MO Center= -2.1D-02,  2.0D-14,  5.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.892290  2 O  s                  2      0.840979  1 H  s          
+    13      0.820371  3 H  s                 11     -0.439824  2 O  pz         
+     7     -0.350264  2 O  pz                 4     -0.169075  2 O  s          
+     1      0.139832  1 H  s                 12      0.134468  3 H  s          
+     3      0.086278  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 8.109096D-02
+              MO Center=  2.5D-02, -6.5D-17,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     -1.074017  3 H  s                  2      1.045094  1 H  s          
+     9      0.675420  2 O  px                 5      0.469043  2 O  px         
+    12     -0.149934  3 H  s                  1      0.148704  1 H  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.419423D-01
+              MO Center= -6.4D-01, -4.1D-14,  4.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.163002  1 H  s                  2     -1.164370  1 H  s          
+    13      0.561167  3 H  s                 12     -0.521578  3 H  s          
+     5      0.255559  2 O  px                 7     -0.254500  2 O  pz         
+     8      0.192287  2 O  s                 11      0.166591  2 O  pz         
+     4     -0.090756  2 O  s                  9      0.056735  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 7.460581D-01
+              MO Center=  6.4D-01, -2.5D-14,  4.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.087893  3 H  s                 13     -1.041534  3 H  s          
+     7     -0.560369  2 O  pz                 8      0.403739  2 O  s          
+    11      0.357540  2 O  pz                 1      0.310616  1 H  s          
+     2     -0.256577  1 H  s                  4     -0.194535  2 O  s          
+     5     -0.116439  2 O  px                 9     -0.034238  2 O  px         
+
+ Vector   10  Occ=0.000000D+00  E= 8.284811D-01
+              MO Center=  2.0D-03,  4.2D-14, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038174  2 O  py                 6      0.960310  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.022588D-01
+              MO Center= -2.5D-03,  2.2D-14, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.093357  2 O  pz                 7     -0.719446  2 O  pz         
+    12     -0.513583  3 H  s                  1     -0.507457  1 H  s          
+     4      0.496709  2 O  s                  8     -0.287281  2 O  s          
+     2      0.164122  1 H  s                 13      0.154839  3 H  s          
+     3     -0.069926  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.893517D-01
+              MO Center=  5.6D-03,  7.4D-18, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.645205  2 O  px                 5     -0.934524  2 O  px         
+    13     -0.655486  3 H  s                  2      0.644803  1 H  s          
+     1      0.213543  1 H  s                 12     -0.203501  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.344799D+00
+              MO Center=  2.3D-03,  1.3D-14,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.461632  2 O  s                  4     -1.626811  2 O  s          
+    11      0.832035  2 O  pz                13     -0.508198  3 H  s          
+     2     -0.496039  1 H  s                  1     -0.460459  1 H  s          
+    12     -0.459865  3 H  s                  7     -0.232274  2 O  pz         
+     3      0.063160  2 O  s          
+
+
+ center of mass
+ --------------
+ x =   0.00311654 y =   0.00000000 z =  -0.10815251
+
+ moments of inertia (a.u.)
+ ------------------
+           2.699044351668           0.000000000000           0.016965457746
+           0.000000000000           7.683615791122           0.000000000000
+           0.016965457746           0.000000000000           4.984571439454
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0     -0.001275     -0.013746     -0.013746      0.026217
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.977687      0.488799      0.488799      0.000089
+
+     2   2 0 0     -3.133986     -4.039960     -4.039960      4.945933
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.001354      0.007132      0.007132     -0.015618
+     2   0 2 0     -5.531981     -2.765990     -2.765990      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -4.616325     -3.514393     -3.514393      2.412461
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18872828 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.224     0.002     6.136
+    2    1    4    6 a        -0.296     0.002     8.105
+    3    1    5    7 a        -0.224     0.081     8.297
+    4    1    4    7 a        -0.296     0.081    10.267
+    5    1    3    6 a        -0.444     0.002    12.136
+    6    1    3    7 a        -0.444     0.081    14.298
+    7    1    2    6 a        -0.882     0.002    24.050
+    8    1    2    7 a        -0.882     0.081    26.212
+    9    1    5    8 a        -0.224     0.742    26.279
+   10    1    5    9 a        -0.224     0.746    26.391
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.29E+00   0.10+100        0.3
+    2     20       1     0.42E-01   0.56E-01        0.3
+    3     29       6     0.33E-02   0.27E-02        0.3
+    4     33      10     0.42E-04   0.73E-05        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.810492505364 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.242662179 a.u.                6.6032 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.20190   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00085  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.01165  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0065946550
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002355
+     Total Oscillator Strength                     0.0065948906
+
+     Occ.    5  a   ---  Virt.    6  a        0.99962
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.315871728 a.u.                8.5953 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00474   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.14245  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00124  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000047356
+     Electric Quadrupole                           0.0000000034
+     Magnetic Dipole                               0.0000005045
+     Total Oscillator Strength                     0.0000052435
+
+     Occ.    5  a   ---  Virt.    7  a        0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.332960856 a.u.                9.0603 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00812   Y  0.00000   Z -0.70332
+     Transition Moments   XX -0.87276  XY -0.00000  XZ  0.00296
+     Transition Moments   YY -0.14504  YZ -0.00000  ZZ -0.41289
+     Dipole Oscillator Strength                    0.1098170893
+     Electric Quadrupole                           0.0000000266
+     Magnetic Dipole                               0.0000000002
+     Total Oscillator Strength                     0.1098171161
+
+     Occ.    3  a   ---  Virt.    7  a        0.18993
+     Occ.    4  a   ---  Virt.    6  a        0.97839
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.412668109 a.u.               11.2293 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.49390   Y -0.00000   Z -0.00832
+     Transition Moments   XX -0.00645  XY  0.00000  XZ -0.47353
+     Transition Moments   YY -0.00191  YZ  0.00000  ZZ -0.00693
+     Dipole Oscillator Strength                    0.0671292895
+     Electric Quadrupole                           0.0000000839
+     Magnetic Dipole                               0.0000009047
+     Total Oscillator Strength                     0.0671302781
+
+     Occ.    3  a   ---  Virt.    6  a       -0.33863
+     Occ.    4  a   ---  Virt.    7  a       -0.93818
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.491955642 a.u.               13.3868 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -1.39869   Y  0.00000   Z  0.00552
+     Transition Moments   XX  0.01218  XY -0.00000  XZ -1.26961
+     Transition Moments   YY  0.00120  YZ  0.00000  ZZ  0.00710
+     Dipole Oscillator Strength                    0.6416254660
+     Electric Quadrupole                           0.0000010220
+     Magnetic Dipole                               0.0000000152
+     Total Oscillator Strength                     0.6416265032
+
+     Occ.    3  a   ---  Virt.    6  a        0.93642
+     Occ.    3  a   ---  Virt.    9  a       -0.06398
+     Occ.    4  a   ---  Virt.    7  a       -0.33316
+     Occ.    4  a   ---  Virt.    8  a        0.06635
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.625280160 a.u.               17.0147 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00344   Y -0.00000   Z  0.95484
+     Transition Moments   XX  2.32993  XY -0.00000  XZ -0.00283
+     Transition Moments   YY  0.15316  YZ  0.00000  ZZ  0.78296
+     Dipole Oscillator Strength                    0.3800614533
+     Electric Quadrupole                           0.0000016334
+     Magnetic Dipole                               0.0000000001
+     Total Oscillator Strength                     0.3800630867
+
+     Occ.    2  a   ---  Virt.    6  a        0.14955
+     Occ.    3  a   ---  Virt.    7  a        0.94582
+     Occ.    3  a   ---  Virt.    8  a       -0.09198
+     Occ.    3  a   ---  Virt.   12  a        0.05185
+     Occ.    4  a   ---  Virt.    6  a       -0.16057
+     Occ.    4  a   ---  Virt.    9  a        0.10195
+     Occ.    4  a   ---  Virt.   11  a        0.08089
+     Occ.    5  a   ---  Virt.   10  a       -0.15266
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.944659457 a.u.               25.7055 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00102   Y  0.00000   Z  0.22799
+     Transition Moments   XX  1.14380  XY -0.00000  XZ -0.00961
+     Transition Moments   YY -0.13299  YZ -0.00000  ZZ  0.66546
+     Dipole Oscillator Strength                    0.0327358028
+     Electric Quadrupole                           0.0000018683
+     Magnetic Dipole                               0.0000000001
+     Total Oscillator Strength                     0.0327376712
+
+     Occ.    2  a   ---  Virt.    6  a       -0.94344
+     Occ.    2  a   ---  Virt.    9  a        0.05154
+     Occ.    3  a   ---  Virt.    7  a        0.07482
+     Occ.    3  a   ---  Virt.   12  a        0.05351
+     Occ.    4  a   ---  Virt.    8  a        0.05850
+     Occ.    4  a   ---  Virt.    9  a        0.13005
+     Occ.    5  a   ---  Virt.   10  a       -0.27560
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.969641183 a.u.               26.3853 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.04362   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.45871  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.01160  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0012297290
+     Electric Quadrupole                           0.0000010222
+     Magnetic Dipole                               0.0000006345
+     Total Oscillator Strength                     0.0012313856
+
+     Occ.    5  a   ---  Virt.    8  a        0.95159
+     Occ.    5  a   ---  Virt.    9  a       -0.30686
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.983763371 a.u.               26.7696 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.38330   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.05776  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.10586  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0963579344
+     Electric Quadrupole                           0.0000000737
+     Magnetic Dipole                               0.0000004452
+     Total Oscillator Strength                     0.0963584533
+
+     Occ.    5  a   ---  Virt.    8  a       -0.30643
+     Occ.    5  a   ---  Virt.    9  a       -0.95083
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.007225660 a.u.               27.4080 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.25308   Y  0.00000   Z -0.00477
+     Transition Moments   XX -0.01140  XY -0.00000  XZ -0.65675
+     Transition Moments   YY -0.00056  YZ -0.00000  ZZ -0.01019
+     Dipole Oscillator Strength                    0.0430245130
+     Electric Quadrupole                           0.0000023472
+     Magnetic Dipole                               0.0000005912
+     Total Oscillator Strength                     0.0430274513
+
+     Occ.    2  a   ---  Virt.    7  a       -0.96092
+     Occ.    3  a   ---  Virt.    9  a       -0.07320
+     Occ.    4  a   ---  Virt.    8  a       -0.23346
+     Occ.    4  a   ---  Virt.    9  a        0.09824
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.810492505364
+        Excitation energy =      0.242662178970
+     Excited state energy =    -75.567830326393
+
+  stored tddft:energy   -75.567830326393391     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+ step    -1 energy         -75.56783033
+            gradient        -0.054880
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+h2o
+
+   Time after variat. SCF:      8.3
+   Time prior to 1st pass:      8.3
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.8092997458 -8.41D+01  1.14D-03  7.20D-05     8.5
+ d= 0,ls=0.0,diis     2    -75.8093044701 -4.72D-06  5.34D-04  1.06D-04     8.5
+ d= 0,ls=0.0,diis     3    -75.8093137397 -9.27D-06  1.17D-04  1.30D-05     8.6
+ d= 0,ls=0.0,diis     4    -75.8093149339 -1.19D-06  7.12D-06  1.69D-08     8.7
+ d= 0,ls=0.0,diis     5    -75.8093149360 -2.12D-09  3.03D-07  1.21D-11     8.7
+
+
+         Total DFT energy =      -75.809314936030
+      One electron energy =     -121.357834432008
+           Coulomb energy =       45.949162649752
+    Exchange-Corr. energy =       -8.686067260075
+ Nuclear repulsion energy =        8.285424106300
+
+ Numeric. integr. density =       10.000001739933
+
+     Total iterative time =      0.4s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860744D+01
+              MO Center=  4.4D-04,  2.4D-12, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994186  2 O  s                  4      0.032904  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.800882D-01
+              MO Center=  8.7D-04, -5.7D-10,  9.3D-02, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.483523  2 O  s                  4      0.457144  2 O  s          
+     3     -0.212053  2 O  s                  7      0.149757  2 O  pz         
+     1      0.127056  1 H  s                 12      0.127533  3 H  s          
+    11      0.083138  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.419394D-01
+              MO Center= -3.9D-04,  9.1D-14,  1.1D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.509991  2 O  px                 9      0.259196  2 O  px         
+     1     -0.243437  1 H  s                 12      0.243535  3 H  s          
+     2     -0.173629  1 H  s                 13      0.173420  3 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.970534D-01
+              MO Center=  2.5D-04, -5.9D-10, -2.1D-01, r^2= 7.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.529247  2 O  pz                 8     -0.378226  2 O  s          
+    11      0.367191  2 O  pz                 4     -0.202091  2 O  s          
+     1      0.144560  1 H  s                 12      0.144509  3 H  s          
+     2      0.138399  1 H  s                 13      0.138148  3 H  s          
+     3      0.093592  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.235857D-01
+              MO Center=  4.4D-04,  1.2D-09, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643554  2 O  py                10      0.507913  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E=-5.566768D-04
+              MO Center= -4.7D-03, -6.6D-12,  5.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.880149  2 O  s                  2      0.826741  1 H  s          
+    13      0.822121  3 H  s                 11     -0.441210  2 O  pz         
+     7     -0.353673  2 O  pz                 4     -0.168415  2 O  s          
+     1      0.139219  1 H  s                 12      0.137999  3 H  s          
+     3      0.085763  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 7.808741D-02
+              MO Center=  5.6D-03,  3.6D-14,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     -1.050774  3 H  s                  2      1.044303  1 H  s          
+     9      0.670984  2 O  px                 5      0.470519  2 O  px         
+     1      0.151737  1 H  s                 12     -0.152039  3 H  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.397340D-01
+              MO Center= -4.1D-01, -2.6D-11,  4.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2     -1.110116  1 H  s                  1      1.086962  1 H  s          
+    13      0.748449  3 H  s                 12     -0.702754  3 H  s          
+     5      0.273078  2 O  px                 7     -0.151614  2 O  pz         
+     8      0.115472  2 O  s                 11      0.098983  2 O  pz         
+     4     -0.054160  2 O  s                  9      0.042415  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 7.411324D-01
+              MO Center=  4.1D-01, -1.7D-10,  4.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.976214  3 H  s                 13     -0.937157  3 H  s          
+     7     -0.589864  2 O  pz                 1      0.513722  1 H  s          
+     2     -0.459128  1 H  s                  8      0.442217  2 O  s          
+    11      0.381631  2 O  pz                 4     -0.208838  2 O  s          
+     5     -0.070284  2 O  px                 3      0.030386  2 O  s          
+
+ Vector   10  Occ=0.000000D+00  E= 8.284352D-01
+              MO Center=  4.4D-04,  5.2D-10, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038302  2 O  py                 6      0.960148  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.029990D-01
+              MO Center= -5.5D-04, -2.8D-10, -3.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.088995  2 O  pz                 7     -0.722861  2 O  pz         
+     1     -0.502753  1 H  s                  4      0.503549  2 O  s          
+    12     -0.504060  3 H  s                  8     -0.304516  2 O  s          
+     2      0.161760  1 H  s                 13      0.159751  3 H  s          
+     3     -0.069684  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.886423D-01
+              MO Center=  1.2D-03, -3.5D-14, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.636527  2 O  px                 5     -0.933141  2 O  px         
+     2      0.631647  1 H  s                 13     -0.633982  3 H  s          
+     1      0.215991  1 H  s                 12     -0.213846  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.344122D+00
+              MO Center=  5.1D-04, -8.7D-11,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.440756  2 O  s                  4     -1.622252  2 O  s          
+    11      0.834284  2 O  pz                13     -0.494339  3 H  s          
+     2     -0.491659  1 H  s                  1     -0.461782  1 H  s          
+    12     -0.461668  3 H  s                  7     -0.237720  2 O  pz         
+     3      0.063398  2 O  s          
+
+
+ center of mass
+ --------------
+ x =   0.00069810 y =   0.00000000 z =  -0.11490022
+
+ moments of inertia (a.u.)
+ ------------------
+           2.752777272333           0.000000000000           0.003831954710
+           0.000000000000           7.778986243325           0.000000000000
+           0.003831954710           0.000000000000           5.026208970992
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0     -0.000276     -0.003074     -0.003074      0.005873
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1      0.977701      0.517187      0.517187     -0.056674
+
+     2   2 0 0     -3.140731     -4.063959     -4.063959      4.987187
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000304      0.001628      0.001628     -0.003561
+     2   0 2 0     -5.542146     -2.771073     -2.771073      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -4.621863     -3.541336     -3.541336      2.460810
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18872828 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.224    -0.001     6.069
+    2    1    4    6 a        -0.297    -0.001     8.068
+    3    1    5    7 a        -0.224     0.078     8.209
+    4    1    4    7 a        -0.297     0.078    10.208
+    5    1    3    6 a        -0.442    -0.001    12.011
+    6    1    3    7 a        -0.442     0.078    14.151
+    7    1    2    6 a        -0.880    -0.001    23.933
+    8    1    2    7 a        -0.880     0.078    26.073
+    9    1    5    8 a        -0.224     0.740    26.213
+   10    1    5    9 a        -0.224     0.741    26.251
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.30E+00   0.10+100        0.3
+    2     20       2     0.45E-01   0.57E-01        0.3
+    3     28       6     0.43E-02   0.32E-02        0.3
+    4     32      10     0.35E-04   0.14E-04        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.809314936030 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.240311538 a.u.                6.5392 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.19902   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00020  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00732  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0063456184
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002428
+     Total Oscillator Strength                     0.0063458612
+
+     Occ.    5  a   ---  Virt.    6  a        0.99962
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.312811733 a.u.                8.5120 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00105   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.13630  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00026  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000002298
+     Electric Quadrupole                           0.0000000030
+     Magnetic Dipole                               0.0000005147
+     Total Oscillator Strength                     0.0000007475
+
+     Occ.    5  a   ---  Virt.    7  a        0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.332449970 a.u.                9.0464 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00181   Y -0.00000   Z -0.70583
+     Transition Moments   XX -0.87944  XY -0.00000  XZ  0.00066
+     Transition Moments   YY -0.14608  YZ  0.00000  ZZ -0.40712
+     Dipole Oscillator Strength                    0.1104173802
+     Electric Quadrupole                           0.0000000270
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1104174072
+
+     Occ.    3  a   ---  Virt.    7  a        0.19703
+     Occ.    4  a   ---  Virt.    6  a        0.97700
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.410560869 a.u.               11.1719 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.47758   Y -0.00000   Z -0.00191
+     Transition Moments   XX -0.00154  XY -0.00000  XZ -0.45698
+     Transition Moments   YY -0.00044  YZ  0.00000  ZZ -0.00158
+     Dipole Oscillator Strength                    0.0624277063
+     Electric Quadrupole                           0.0000000770
+     Magnetic Dipole                               0.0000009309
+     Total Oscillator Strength                     0.0624287142
+
+     Occ.    3  a   ---  Virt.    6  a       -0.35611
+     Occ.    4  a   ---  Virt.    7  a       -0.93175
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.488659693 a.u.               13.2971 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  1.41942   Y -0.00000   Z -0.00123
+     Transition Moments   XX -0.00273  XY -0.00000  XZ  1.28971
+     Transition Moments   YY -0.00026  YZ -0.00000  ZZ -0.00157
+     Dipole Oscillator Strength                    0.6563520794
+     Electric Quadrupole                           0.0000010336
+     Magnetic Dipole                               0.0000000099
+     Total Oscillator Strength                     0.6563531229
+
+     Occ.    3  a   ---  Virt.    6  a       -0.92995
+     Occ.    3  a   ---  Virt.    9  a        0.06966
+     Occ.    4  a   ---  Virt.    7  a        0.35056
+     Occ.    4  a   ---  Virt.    8  a       -0.07165
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.621993637 a.u.               16.9253 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00077   Y  0.00000   Z  0.97185
+     Transition Moments   XX  2.35197  XY -0.00000  XZ -0.00062
+     Transition Moments   YY  0.15520  YZ  0.00000  ZZ  0.78912
+     Dipole Oscillator Strength                    0.3916496429
+     Electric Quadrupole                           0.0000016381
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.3916512810
+
+     Occ.    2  a   ---  Virt.    6  a        0.15108
+     Occ.    3  a   ---  Virt.    7  a        0.94412
+     Occ.    3  a   ---  Virt.    8  a       -0.09910
+     Occ.    3  a   ---  Virt.   12  a        0.05157
+     Occ.    4  a   ---  Virt.    6  a       -0.16703
+     Occ.    4  a   ---  Virt.    9  a        0.10998
+     Occ.    4  a   ---  Virt.   11  a        0.08116
+     Occ.    5  a   ---  Virt.   10  a       -0.15314
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.941454228 a.u.               25.6183 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00023   Y -0.00000   Z  0.22907
+     Transition Moments   XX  1.15405  XY  0.00000  XZ -0.00221
+     Transition Moments   YY -0.12871  YZ  0.00000  ZZ  0.67521
+     Dipole Oscillator Strength                    0.0329337349
+     Electric Quadrupole                           0.0000018671
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0329356020
+
+     Occ.    2  a   ---  Virt.    6  a       -0.94379
+     Occ.    2  a   ---  Virt.    9  a        0.05556
+     Occ.    3  a   ---  Virt.    7  a        0.07593
+     Occ.    3  a   ---  Virt.   12  a        0.05411
+     Occ.    4  a   ---  Virt.    9  a        0.13856
+     Occ.    5  a   ---  Virt.   10  a       -0.27347
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.966682929 a.u.               26.3048 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.01096   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.45643  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00288  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000774261
+     Electric Quadrupole                           0.0000010022
+     Magnetic Dipole                               0.0000006185
+     Total Oscillator Strength                     0.0000790467
+
+     Occ.    5  a   ---  Virt.    8  a       -0.97518
+     Occ.    5  a   ---  Virt.    9  a        0.22077
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.978754052 a.u.               26.6333 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.38242   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.01431  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.10309  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0954261813
+     Electric Quadrupole                           0.0000000541
+     Magnetic Dipole                               0.0000004452
+     Total Oscillator Strength                     0.0954266806
+
+     Occ.    5  a   ---  Virt.    8  a        0.22056
+     Occ.    5  a   ---  Virt.    9  a        0.97443
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.003062761 a.u.               27.2947 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.24412   Y  0.00000   Z -0.00108
+     Transition Moments   XX -0.00269  XY  0.00000  XZ -0.66528
+     Transition Moments   YY -0.00007  YZ -0.00000  ZZ -0.00234
+     Dipole Oscillator Strength                    0.0398521566
+     Electric Quadrupole                           0.0000023787
+     Magnetic Dipole                               0.0000005664
+     Total Oscillator Strength                     0.0398551017
+
+     Occ.    2  a   ---  Virt.    7  a       -0.96297
+     Occ.    3  a   ---  Virt.    9  a       -0.07851
+     Occ.    4  a   ---  Virt.    8  a       -0.23810
+     Occ.    4  a   ---  Virt.    9  a        0.05964
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.809314936030
+        Excitation energy =      0.240311538032
+     Excited state energy =    -75.569003397998
+
+  stored tddft:energy   -75.569003397997932     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+ step     2 energy         -75.56900340
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+h2o
+
+   Time after variat. SCF:     10.2
+   Time prior to 1st pass:     10.2
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.8107535351 -8.42D+01  1.14D-03  7.25D-05    10.3
+ d= 0,ls=0.0,diis     2    -75.8107587609 -5.23D-06  5.26D-04  1.03D-04    10.4
+ d= 0,ls=0.0,diis     3    -75.8107676338 -8.87D-06  1.17D-04  1.31D-05    10.4
+ d= 0,ls=0.0,diis     4    -75.8107688258 -1.19D-06  6.69D-06  1.52D-08    10.5
+ d= 0,ls=0.0,diis     5    -75.8107688278 -1.90D-09  2.92D-07  1.08D-11    10.6
+
+
+         Total DFT energy =      -75.810768827754
+      One electron energy =     -121.479158409502
+           Coulomb energy =       46.013072506858
+    Exchange-Corr. energy =       -8.692783429200
+ Nuclear repulsion energy =        8.348100504091
+
+ Numeric. integr. density =       10.000001337258
+
+     Total iterative time =      0.4s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860535D+01
+              MO Center= -4.4D-04,  2.4D-12, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994184  2 O  s                  4      0.032934  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.819551D-01
+              MO Center= -8.8D-04, -5.7D-10,  1.0D-01, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.481568  2 O  s                  4      0.456821  2 O  s          
+     3     -0.211904  2 O  s                  7      0.150282  2 O  pz         
+     1      0.129212  1 H  s                 12      0.128725  3 H  s          
+    11      0.082443  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.458101D-01
+              MO Center=  4.0D-04, -9.8D-14,  1.2D-01, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.510212  2 O  px                 9      0.256806  2 O  px         
+     1     -0.245168  1 H  s                 12      0.245075  3 H  s          
+     2     -0.170688  1 H  s                 13      0.170899  3 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.945903D-01
+              MO Center= -2.6D-04, -5.9D-10, -2.1D-01, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.531616  2 O  pz                 8     -0.377284  2 O  s          
+    11      0.370607  2 O  pz                 4     -0.201161  2 O  s          
+     1      0.142496  1 H  s                 12      0.142544  3 H  s          
+     2      0.135238  1 H  s                 13      0.135486  3 H  s          
+     3      0.093224  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.235714D-01
+              MO Center= -4.4D-04,  1.2D-09, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643145  2 O  py                10      0.508355  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 2.253299D-03
+              MO Center=  4.7D-03, -1.4D-11,  5.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.896754  2 O  s                 13      0.834924  3 H  s          
+     2      0.830312  1 H  s                 11     -0.437488  2 O  pz         
+     7     -0.347993  2 O  pz                 4     -0.169881  2 O  s          
+    12      0.138502  3 H  s                  1      0.137312  1 H  s          
+     3      0.086726  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 8.216687D-02
+              MO Center= -5.6D-03,  3.7D-15,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.065425  1 H  s                 13     -1.058939  3 H  s          
+     9      0.678130  2 O  px                 5      0.468831  2 O  px         
+     1      0.147811  1 H  s                 12     -0.147540  3 H  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.450261D-01
+              MO Center=  8.5D-01, -1.6D-10,  4.1D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.201446  3 H  s                 13     -1.171539  3 H  s          
+     7     -0.438060  2 O  pz                 8      0.319481  2 O  s          
+    11      0.276790  2 O  pz                 5     -0.199880  2 O  px         
+     4     -0.154696  2 O  s                  2      0.139160  1 H  s          
+     1     -0.085112  1 H  s                  9     -0.043221  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 7.457350D-01
+              MO Center= -8.5D-01, -1.3D-10,  4.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.206274  1 H  s                  2     -1.175637  1 H  s          
+     7     -0.422344  2 O  pz                 8      0.305470  2 O  s          
+    11      0.265680  2 O  pz                 5      0.207463  2 O  px         
+    13      0.184200  3 H  s                  4     -0.148459  2 O  s          
+    12     -0.131800  3 H  s                  9      0.047338  2 O  px         
+
+ Vector   10  Occ=0.000000D+00  E= 8.287176D-01
+              MO Center= -4.4D-04,  6.5D-10, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038085  2 O  py                 6      0.960423  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.004746D-01
+              MO Center=  5.3D-04, -2.8D-10, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.098728  2 O  pz                 7     -0.726462  2 O  pz         
+     1     -0.506587  1 H  s                 12     -0.505219  3 H  s          
+     4      0.483512  2 O  s                  8     -0.268785  2 O  s          
+    13      0.153482  3 H  s                  2      0.151462  1 H  s          
+     3     -0.069038  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.910827D-01
+              MO Center= -1.2D-03,  2.9D-14, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.653043  2 O  px                 5     -0.933138  2 O  px         
+     2      0.650447  1 H  s                 13     -0.648078  3 H  s          
+    12     -0.216548  3 H  s                  1      0.214366  1 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.342644D+00
+              MO Center= -5.3D-04, -1.1D-10,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.466832  2 O  s                  4     -1.630925  2 O  s          
+    11      0.819185  2 O  pz                 2     -0.508372  1 H  s          
+    13     -0.505636  3 H  s                  1     -0.451455  1 H  s          
+    12     -0.451599  3 H  s                  7     -0.227964  2 O  pz         
+     3      0.063770  2 O  s          
+
+
+ center of mass
+ --------------
+ x =  -0.00069810 y =   0.00000000 z =  -0.10142591
+
+ moments of inertia (a.u.)
+ ------------------
+           2.645998699920           0.000000000000          -0.003776648166
+           0.000000000000           7.666471148207           0.000000000000
+          -0.003776648166           0.000000000000           5.020472448287
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0      0.000292      0.003082      0.003082     -0.005873
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1      0.973963      0.458644      0.458644      0.056674
+
+     2   2 0 0     -3.105696     -4.043596     -4.043596      4.981495
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000308     -0.001568     -0.001568      0.003445
+     2   0 2 0     -5.529622     -2.764811     -2.764811      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -4.619404     -3.492386     -3.492386      2.365369
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18872828 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.224     0.002     6.145
+    2    1    4    6 a        -0.295     0.002     8.078
+    3    1    5    7 a        -0.224     0.082     8.320
+    4    1    4    7 a        -0.295     0.082    10.252
+    5    1    3    6 a        -0.446     0.002    12.192
+    6    1    3    7 a        -0.446     0.082    14.367
+    7    1    2    6 a        -0.882     0.002    24.061
+    8    1    2    7 a        -0.882     0.082    26.235
+    9    1    5    8 a        -0.224     0.745    26.357
+   10    1    5    9 a        -0.224     0.746    26.376
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.30E+00   0.10+100        0.3
+    2     20       2     0.43E-01   0.56E-01        0.3
+    3     28       6     0.41E-02   0.30E-02        0.3
+    4     32      10     0.38E-04   0.14E-04        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.810768827754 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.243048214 a.u.                6.6137 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.20170   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00018  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.01295  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0065920528
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002331
+     Total Oscillator Strength                     0.0065922860
+
+     Occ.    5  a   ---  Virt.    6  a        0.99961
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.316652225 a.u.                8.6165 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00107   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.14585  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00029  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000002401
+     Electric Quadrupole                           0.0000000036
+     Magnetic Dipole                               0.0000004992
+     Total Oscillator Strength                     0.0000007429
+
+     Occ.    5  a   ---  Virt.    7  a        0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.331523227 a.u.                9.0212 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00183   Y  0.00000   Z  0.69929
+     Transition Moments   XX  0.88287  XY  0.00000  XZ  0.00069
+     Transition Moments   YY  0.14428  YZ -0.00000  ZZ  0.41435
+     Dipole Oscillator Strength                    0.1080775817
+     Electric Quadrupole                           0.0000000271
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1080776088
+
+     Occ.    3  a   ---  Virt.    7  a       -0.18545
+     Occ.    4  a   ---  Virt.    6  a       -0.97927
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.412014886 a.u.               11.2115 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.50761   Y -0.00000   Z  0.00184
+     Transition Moments   XX  0.00142  XY -0.00000  XZ -0.48994
+     Transition Moments   YY  0.00042  YZ  0.00000  ZZ  0.00153
+     Dipole Oscillator Strength                    0.0707762310
+     Electric Quadrupole                           0.0000000894
+     Magnetic Dipole                               0.0000008941
+     Total Oscillator Strength                     0.0707772145
+
+     Occ.    3  a   ---  Virt.    6  a       -0.32529
+     Occ.    4  a   ---  Virt.    7  a       -0.94288
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.493762165 a.u.               13.4360 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  1.39337   Y -0.00000   Z  0.00124
+     Transition Moments   XX  0.00277  XY -0.00000  XZ  1.26146
+     Transition Moments   YY  0.00027  YZ -0.00000  ZZ  0.00160
+     Dipole Oscillator Strength                    0.6390848103
+     Electric Quadrupole                           0.0000010201
+     Magnetic Dipole                               0.0000000218
+     Total Oscillator Strength                     0.6390858521
+
+     Occ.    3  a   ---  Virt.    6  a       -0.94116
+     Occ.    3  a   ---  Virt.    8  a        0.05125
+     Occ.    4  a   ---  Virt.    7  a        0.31981
+     Occ.    4  a   ---  Virt.    8  a        0.05003
+     Occ.    4  a   ---  Virt.    9  a       -0.05176
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.626706701 a.u.               17.0536 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00076   Y -0.00000   Z -0.94228
+     Transition Moments   XX -2.33409  XY  0.00000  XZ -0.00063
+     Transition Moments   YY -0.15213  YZ -0.00000  ZZ -0.77876
+     Dipole Oscillator Strength                    0.3709669545
+     Electric Quadrupole                           0.0000016543
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.3709686089
+
+     Occ.    2  a   ---  Virt.    6  a       -0.14963
+     Occ.    3  a   ---  Virt.    7  a       -0.94683
+     Occ.    3  a   ---  Virt.    8  a       -0.06972
+     Occ.    3  a   ---  Virt.    9  a        0.07235
+     Occ.    3  a   ---  Virt.   12  a       -0.05114
+     Occ.    4  a   ---  Virt.    6  a        0.15625
+     Occ.    4  a   ---  Virt.    8  a       -0.07990
+     Occ.    4  a   ---  Virt.    9  a       -0.07675
+     Occ.    4  a   ---  Virt.   11  a       -0.08220
+     Occ.    5  a   ---  Virt.   10  a        0.15233
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.944677268 a.u.               25.7060 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00023   Y  0.00000   Z -0.22523
+     Transition Moments   XX -1.15285  XY -0.00000  XZ -0.00212
+     Transition Moments   YY  0.13142  YZ -0.00000  ZZ -0.65873
+     Dipole Oscillator Strength                    0.0319471759
+     Electric Quadrupole                           0.0000018839
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0319490599
+
+     Occ.    2  a   ---  Virt.    6  a        0.94309
+     Occ.    3  a   ---  Virt.    7  a       -0.07488
+     Occ.    3  a   ---  Virt.   12  a       -0.05304
+     Occ.    4  a   ---  Virt.    8  a       -0.10529
+     Occ.    4  a   ---  Virt.    9  a       -0.10165
+     Occ.    5  a   ---  Virt.   10  a        0.27491
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.972413477 a.u.               26.4607 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.01273   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.46104  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00321  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0001050677
+     Electric Quadrupole                           0.0000010408
+     Magnetic Dipole                               0.0000006455
+     Total Oscillator Strength                     0.0001067541
+
+     Occ.    5  a   ---  Virt.    8  a        0.71728
+     Occ.    5  a   ---  Virt.    9  a       -0.69657
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.983534056 a.u.               26.7633 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.38912   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.01632  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.10149  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0992808750
+     Electric Quadrupole                           0.0000000535
+     Magnetic Dipole                               0.0000004366
+     Total Oscillator Strength                     0.0992813651
+
+     Occ.    5  a   ---  Virt.    8  a       -0.69590
+     Occ.    5  a   ---  Virt.    9  a       -0.71667
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.007880500 a.u.               27.4258 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.25622   Y -0.00000   Z -0.00106
+     Transition Moments   XX -0.00252  XY -0.00000  XZ  0.65363
+     Transition Moments   YY -0.00019  YZ  0.00000  ZZ -0.00227
+     Dipole Oscillator Strength                    0.0441103260
+     Electric Quadrupole                           0.0000023293
+     Magnetic Dipole                               0.0000005873
+     Total Oscillator Strength                     0.0441132426
+
+     Occ.    2  a   ---  Virt.    7  a        0.96089
+     Occ.    3  a   ---  Virt.    8  a        0.05814
+     Occ.    3  a   ---  Virt.    9  a        0.05540
+     Occ.    4  a   ---  Virt.    8  a       -0.17746
+     Occ.    4  a   ---  Virt.    9  a        0.18165
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.810768827754
+        Excitation energy =      0.243048214169
+     Excited state energy =    -75.567720613585
+
+  stored tddft:energy   -75.567720613584953     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+ step    -2 energy         -75.56772061
+            gradient        -0.064139
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+h2o
+
+   Time after variat. SCF:     12.0
+   Time prior to 1st pass:     12.0
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.8098556083 -8.41D+01  5.95D-04  7.45D-05    12.1
+ d= 0,ls=0.0,diis     2    -75.8098679277 -1.23D-05  1.42D-04  2.23D-06    12.2
+ d= 0,ls=0.0,diis     3    -75.8098675790  3.49D-07  9.55D-05  6.02D-06    12.3
+ d= 0,ls=0.0,diis     4    -75.8098681462 -5.67D-07  7.23D-06  1.63D-08    12.3
+
+
+         Total DFT energy =      -75.809868146211
+      One electron energy =     -121.404813295013
+           Coulomb energy =       45.974715598954
+    Exchange-Corr. energy =       -8.688689692234
+ Nuclear repulsion energy =        8.308919242082
+
+ Numeric. integr. density =       10.000001497072
+
+     Total iterative time =      0.3s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860640D+01
+              MO Center=  3.4D-03,  1.5D-15, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994185  2 O  s                  4      0.032914  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.805001D-01
+              MO Center=  6.7D-03,  4.2D-13,  9.7D-02, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.482872  2 O  s                  4      0.457111  2 O  s          
+     3     -0.212039  2 O  s                  7      0.149655  2 O  pz         
+    12      0.129723  3 H  s                  1      0.126056  1 H  s          
+    11      0.082680  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.438427D-01
+              MO Center= -3.0D-03,  3.0D-16,  1.2D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.509878  2 O  px                 9      0.258054  2 O  px         
+     1     -0.243844  1 H  s                 12      0.244573  3 H  s          
+     2     -0.172933  1 H  s                 13      0.171334  3 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.954436D-01
+              MO Center=  2.0D-03,  3.3D-13, -2.1D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.530624  2 O  pz                 8     -0.377176  2 O  s          
+    11      0.369276  2 O  pz                 4     -0.201304  2 O  s          
+     1      0.143600  1 H  s                 12      0.143220  3 H  s          
+     2      0.137966  1 H  s                 13      0.136068  3 H  s          
+     3      0.093251  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.234429D-01
+              MO Center=  3.4D-03, -9.3D-13, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643344  2 O  py                10      0.508139  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 5.039827D-04
+              MO Center= -3.6D-02,  1.7D-13,  5.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.886773  2 O  s                  2      0.844947  1 H  s          
+    13      0.809891  3 H  s                 11     -0.438677  2 O  pz         
+     7     -0.350701  2 O  pz                 4     -0.169222  2 O  s          
+     1      0.143432  1 H  s                 12      0.134275  3 H  s          
+     3      0.086251  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 7.988165D-02
+              MO Center=  4.2D-02, -4.6D-17,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     -1.077556  3 H  s                  2      1.028308  1 H  s          
+     9      0.674307  2 O  px                 5      0.469748  2 O  px         
+    12     -0.150810  3 H  s                  1      0.148604  1 H  s          
+     8      0.030284  2 O  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.399467D-01
+              MO Center= -8.5D-01, -2.4D-13,  4.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.191177  1 H  s                  2     -1.179588  1 H  s          
+     7     -0.448260  2 O  pz                 8      0.342368  2 O  s          
+    11      0.289829  2 O  pz                 5      0.192688  2 O  px         
+     4     -0.161816  2 O  s                 13      0.099545  3 H  s          
+    12     -0.038443  3 H  s          
+
+ Vector    9  Occ=0.000000D+00  E= 7.452291D-01
+              MO Center=  8.4D-01, -1.4D-13,  4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.208154  3 H  s                 13     -1.182563  3 H  s          
+     7     -0.406481  2 O  pz                 8      0.292150  2 O  s          
+    11      0.254031  2 O  pz                 2      0.231296  1 H  s          
+     5     -0.213703  2 O  px                 1     -0.175639  1 H  s          
+     4     -0.141848  2 O  s                  9     -0.044570  2 O  px         
+
+ Vector   10  Occ=0.000000D+00  E= 8.286508D-01
+              MO Center=  3.4D-03,  7.6D-13, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038191  2 O  py                 6      0.960289  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.012940D-01
+              MO Center= -4.0D-03, -1.3D-13, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.094788  2 O  pz                 7     -0.727692  2 O  pz         
+    12     -0.506641  3 H  s                  1     -0.496609  1 H  s          
+     4      0.490426  2 O  s                  8     -0.283914  2 O  s          
+     2      0.162048  1 H  s                 13      0.146985  3 H  s          
+     3     -0.069005  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.903328D-01
+              MO Center=  9.1D-03, -4.4D-18, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.645312  2 O  px                 5     -0.932337  2 O  px         
+    13     -0.645673  3 H  s                  2      0.627933  1 H  s          
+     1      0.226968  1 H  s                 12     -0.210860  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.342471D+00
+              MO Center=  4.0D-03, -2.5D-13,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.451162  2 O  s                  4     -1.627068  2 O  s          
+    11      0.822817  2 O  pz                13     -0.509999  3 H  s          
+     2     -0.489434  1 H  s                  1     -0.454499  1 H  s          
+    12     -0.453521  3 H  s                  7     -0.232490  2 O  pz         
+     3      0.063848  2 O  s          
+
+
+ center of mass
+ --------------
+ x =   0.00531177 y =   0.00000000 z =  -0.10728383
+
+ moments of inertia (a.u.)
+ ------------------
+           2.692173085642           0.000000000000           0.028937021564
+           0.000000000000           7.738145017813           0.000000000000
+           0.028937021564           0.000000000000           5.045971932171
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0     -0.002176     -0.023430     -0.023430      0.044684
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.974565      0.483584      0.483584      0.007396
+
+     2   2 0 0     -3.114547     -4.060762     -4.060762      5.006977
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.002351      0.012130      0.012130     -0.026611
+     2   0 2 0     -5.537319     -2.768660     -2.768660      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -4.622991     -3.514658     -3.514658      2.406326
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18872828 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.223     0.001     6.094
+    2    1    4    6 a        -0.295     0.001     8.053
+    3    1    5    7 a        -0.223     0.080     8.254
+    4    1    4    7 a        -0.295     0.080    10.213
+    5    1    3    6 a        -0.444     0.001    12.091
+    6    1    3    7 a        -0.444     0.080    14.251
+    7    1    2    6 a        -0.881     0.001    23.973
+    8    1    2    7 a        -0.881     0.080    26.133
+    9    1    5    8 a        -0.223     0.740    26.215
+   10    1    5    9 a        -0.223     0.745    26.359
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.29E+00   0.10+100        0.3
+    2     20       1     0.44E-01   0.56E-01        0.3
+    3     29       6     0.30E-02   0.30E-02        0.3
+    4     33      10     0.45E-04   0.45E-05        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.809868146211 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.241235757 a.u.                6.5644 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.19951   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00144  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00958  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0064012573
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002391
+     Total Oscillator Strength                     0.0064014964
+
+     Occ.    5  a   ---  Virt.    6  a        0.99962
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.314367371 a.u.                8.5544 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00803   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.14097  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00207  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000135276
+     Electric Quadrupole                           0.0000000033
+     Magnetic Dipole                               0.0000005070
+     Total Oscillator Strength                     0.0000140379
+
+     Occ.    5  a   ---  Virt.    7  a        0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.331337910 a.u.                9.0162 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.01391   Y  0.00000   Z -0.70171
+     Transition Moments   XX -0.88658  XY  0.00000  XZ  0.00520
+     Transition Moments   YY -0.14514  YZ -0.00000  ZZ -0.40996
+     Dipole Oscillator Strength                    0.1088088969
+     Electric Quadrupole                           0.0000000274
+     Magnetic Dipole                               0.0000000005
+     Total Oscillator Strength                     0.1088089247
+
+     Occ.    3  a   ---  Virt.    7  a        0.19091
+     Occ.    4  a   ---  Virt.    6  a        0.97811
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.410644014 a.u.               11.1742 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.49456   Y  0.00000   Z -0.01426
+     Transition Moments   XX -0.01137  XY  0.00000  XZ -0.47640
+     Transition Moments   YY -0.00328  YZ  0.00000  ZZ -0.01183
+     Dipole Oscillator Strength                    0.0670139351
+     Electric Quadrupole                           0.0000000837
+     Magnetic Dipole                               0.0000009148
+     Total Oscillator Strength                     0.0670149336
+
+     Occ.    3  a   ---  Virt.    6  a       -0.33929
+     Occ.    4  a   ---  Virt.    7  a       -0.93793
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.491065214 a.u.               13.3626 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  1.40915   Y -0.00000   Z -0.00940
+     Transition Moments   XX -0.02105  XY  0.00000  XZ  1.27722
+     Transition Moments   YY -0.00202  YZ -0.00000  ZZ -0.01208
+     Dipole Oscillator Strength                    0.6501020562
+     Electric Quadrupole                           0.0000010287
+     Magnetic Dipole                               0.0000000163
+     Total Oscillator Strength                     0.6501031012
+
+     Occ.    3  a   ---  Virt.    6  a       -0.93593
+     Occ.    3  a   ---  Virt.    8  a        0.05435
+     Occ.    4  a   ---  Virt.    7  a        0.33381
+     Occ.    4  a   ---  Virt.    9  a        0.05362
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.624088851 a.u.               16.9823 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00578   Y  0.00000   Z -0.95624
+     Transition Moments   XX -2.34949  XY  0.00000  XZ  0.00475
+     Transition Moments   YY -0.15371  YZ -0.00000  ZZ -0.78384
+     Dipole Oscillator Strength                    0.3804533703
+     Electric Quadrupole                           0.0000016547
+     Magnetic Dipole                               0.0000000002
+     Total Oscillator Strength                     0.3804550251
+
+     Occ.    2  a   ---  Virt.    6  a       -0.15065
+     Occ.    3  a   ---  Virt.    7  a       -0.94534
+     Occ.    3  a   ---  Virt.    8  a        0.06802
+     Occ.    3  a   ---  Virt.    9  a       -0.07530
+     Occ.    3  a   ---  Virt.   12  a       -0.05104
+     Occ.    4  a   ---  Virt.    6  a        0.16143
+     Occ.    4  a   ---  Virt.    8  a       -0.08391
+     Occ.    4  a   ---  Virt.    9  a       -0.07405
+     Occ.    4  a   ---  Virt.   11  a       -0.08216
+     Occ.    5  a   ---  Virt.   10  a        0.15270
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.942327601 a.u.               25.6420 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00175   Y -0.00000   Z -0.22622
+     Transition Moments   XX -1.15878  XY  0.00000  XZ  0.01650
+     Transition Moments   YY  0.12851  YZ  0.00000  ZZ -0.66646
+     Dipole Oscillator Strength                    0.0321501153
+     Electric Quadrupole                           0.0000018812
+     Magnetic Dipole                               0.0000000003
+     Total Oscillator Strength                     0.0321519967
+
+     Occ.    2  a   ---  Virt.    6  a        0.94345
+     Occ.    3  a   ---  Virt.    7  a       -0.07561
+     Occ.    3  a   ---  Virt.   12  a       -0.05352
+     Occ.    4  a   ---  Virt.    8  a       -0.10758
+     Occ.    4  a   ---  Virt.    9  a       -0.09870
+     Occ.    5  a   ---  Virt.   10  a        0.27334
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.969006421 a.u.               26.3680 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.09122   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.44224  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.02293  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0053757722
+     Electric Quadrupole                           0.0000009501
+     Magnetic Dipole                               0.0000006159
+     Total Oscillator Strength                     0.0053773382
+
+     Occ.    5  a   ---  Virt.    8  a        0.82857
+     Occ.    5  a   ---  Virt.    9  a       -0.55954
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.980775284 a.u.               26.6883 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.37552   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.11706  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.09734  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0922014788
+     Electric Quadrupole                           0.0000001164
+     Magnetic Dipole                               0.0000004541
+     Total Oscillator Strength                     0.0922020494
+
+     Occ.    5  a   ---  Virt.    8  a       -0.55884
+     Occ.    5  a   ---  Virt.    9  a       -0.82815
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.004808951 a.u.               27.3423 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.24951   Y -0.00000   Z -0.00814
+     Transition Moments   XX -0.01994  XY -0.00000  XZ -0.65960
+     Transition Moments   YY -0.00105  YZ  0.00000  ZZ -0.01757
+     Dipole Oscillator Strength                    0.0417458312
+     Electric Quadrupole                           0.0000023510
+     Magnetic Dipole                               0.0000005714
+     Total Oscillator Strength                     0.0417487535
+
+     Occ.    2  a   ---  Virt.    7  a       -0.96201
+     Occ.    3  a   ---  Virt.    8  a       -0.06192
+     Occ.    3  a   ---  Virt.    9  a       -0.05147
+     Occ.    4  a   ---  Virt.    8  a       -0.17640
+     Occ.    4  a   ---  Virt.    9  a        0.17636
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.809868146211
+        Excitation energy =      0.241235756792
+     Excited state energy =    -75.568632389419
+
+  stored tddft:energy   -75.568632389418724     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+ step     3 energy         -75.56863239
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+ O                           6-31G                   5        9   3s2p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    13
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           6.0       434
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+h2o
+
+   Time after variat. SCF:     13.8
+   Time prior to 1st pass:     13.8
+
+ Grid_pts file          = ./h2o.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  12
+          Stack Space remaining (MW):       26.21            26213964
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -75.8101897816 -8.41D+01  5.97D-04  7.52D-05    13.9
+ d= 0,ls=0.0,diis     2    -75.8102021888 -1.24D-05  1.45D-04  2.36D-06    14.0
+ d= 0,ls=0.0,diis     3    -75.8102018263  3.62D-07  9.76D-05  6.29D-06    14.1
+ d= 0,ls=0.0,diis     4    -75.8102024187 -5.92D-07  7.29D-06  1.66D-08    14.1
+
+
+         Total DFT energy =      -75.810202418723
+      One electron energy =     -121.432527060057
+           Coulomb energy =       45.987689458254
+    Exchange-Corr. energy =       -8.690185567030
+ Nuclear repulsion energy =        8.324820750110
+
+ Numeric. integr. density =       10.000001414412
+
+     Total iterative time =      0.3s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.860639D+01
+              MO Center= -3.4D-03,  1.4D-15, -1.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.994185  2 O  s                  4      0.032924  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-8.815833D-01
+              MO Center= -6.7D-03,  4.3D-13,  9.7D-02, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.482171  2 O  s                  4      0.456839  2 O  s          
+     3     -0.211909  2 O  s                  7      0.150428  2 O  pz         
+     1      0.130224  1 H  s                 12      0.126555  3 H  s          
+    11      0.082900  2 O  pz         
+
+ Vector    3  Occ=2.000000D+00  E=-4.438831D-01
+              MO Center=  3.0D-03, -2.0D-16,  1.2D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.510309  2 O  px                 9      0.257947  2 O  px         
+     1     -0.244758  1 H  s                 12      0.244032  3 H  s          
+    13      0.172984  3 H  s                  2     -0.171391  1 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-2.962073D-01
+              MO Center= -2.0D-03,  3.3D-13, -2.1D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.530227  2 O  pz                 8     -0.378416  2 O  s          
+    11      0.368485  2 O  pz                 4     -0.201972  2 O  s          
+     1      0.143475  1 H  s                 12      0.143853  3 H  s          
+    13      0.137582  3 H  s                  2      0.135688  1 H  s          
+     3      0.093579  2 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-2.237150D-01
+              MO Center= -3.4D-03, -9.3D-13, -1.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.643355  2 O  py                10      0.508128  2 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 1.112685D-03
+              MO Center=  3.6D-02,  1.7D-13,  5.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.889271  2 O  s                 13      0.846532  3 H  s          
+     2      0.811447  1 H  s                 11     -0.439757  2 O  pz         
+     7     -0.350805  2 O  pz                 4     -0.168967  2 O  s          
+    12      0.142233  3 H  s                  1      0.133074  1 H  s          
+     3      0.086177  2 O  s          
+
+ Vector    7  Occ=0.000000D+00  E= 8.045546D-02
+              MO Center= -4.2D-02,  2.0D-16,  5.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.081178  1 H  s                 13     -1.031930  3 H  s          
+     9      0.674446  2 O  px                 5      0.469280  2 O  px         
+     1      0.150805  1 H  s                 12     -0.148665  3 H  s          
+     8     -0.030325  2 O  s          
+
+ Vector    8  Occ=0.000000D+00  E= 7.404227D-01
+              MO Center=  8.0D-01, -9.1D-14,  4.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.198629  3 H  s                 13     -1.197622  3 H  s          
+     2      0.366956  1 H  s                  7     -0.347542  2 O  pz         
+     1     -0.317314  1 H  s                  8      0.265918  2 O  s          
+     5     -0.231998  2 O  px                11      0.228188  2 O  pz         
+     4     -0.124902  2 O  s                  9     -0.041796  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 7.460454D-01
+              MO Center= -7.9D-01, -3.1D-13,  4.0D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.164817  1 H  s                  2     -1.124580  1 H  s          
+     7     -0.504724  2 O  pz                 8      0.361995  2 O  s          
+    11      0.319865  2 O  pz                 4     -0.174895  2 O  s          
+     5      0.160517  2 O  px                12      0.098174  3 H  s          
+     9      0.044534  2 O  px                13     -0.044735  3 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 8.285027D-01
+              MO Center= -3.4D-03,  7.8D-13, -1.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.038197  2 O  py                 6      0.960282  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E= 9.022100D-01
+              MO Center=  4.2D-03, -1.3D-13, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.092956  2 O  pz                 7     -0.721312  2 O  pz         
+     1     -0.513100  1 H  s                 12     -0.502812  3 H  s          
+     4      0.496686  2 O  s                  8     -0.289243  2 O  s          
+    13      0.166609  3 H  s                  2      0.151003  1 H  s          
+     3     -0.069737  2 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.894038D-01
+              MO Center= -9.5D-03,  1.3D-17, -2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.643803  2 O  px                 5     -0.933953  2 O  px         
+     2      0.654336  1 H  s                 13     -0.636273  3 H  s          
+    12     -0.219550  3 H  s                  1      0.202733  1 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.344315D+00
+              MO Center= -3.9D-03, -2.4D-13,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.456771  2 O  s                  4     -1.626165  2 O  s          
+    11      0.830877  2 O  pz                 2     -0.510673  1 H  s          
+    13     -0.490028  3 H  s                  1     -0.458891  1 H  s          
+    12     -0.459878  3 H  s                  7     -0.233138  2 O  pz         
+     3      0.063310  2 O  s          
+
+
+ center of mass
+ --------------
+ x =  -0.00531177 y =   0.00000000 z =  -0.10904230
+
+ moments of inertia (a.u.)
+ ------------------
+           2.706108270637           0.000000000000          -0.028956054971
+           0.000000000000           7.707189646301           0.000000000000
+          -0.028956054971           0.000000000000           5.001081375664
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0      0.002172      0.023428      0.023428     -0.044684
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.977182      0.492289      0.492289     -0.007396
+
+     2   2 0 0     -3.131829     -4.047132     -4.047132      4.962435
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.002322     -0.012184     -0.012184      0.026690
+     2   0 2 0     -5.534406     -2.767203     -2.767203      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -4.618266     -3.518524     -3.518524      2.418782
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        h2o
+
+
+            General Information
+            -------------------
+           No. of orbitals :      26
+            Alpha orbitals :      13
+             Beta orbitals :      13
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      13
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                 Slater Exchange Functional   1.00 local    
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+
+             TDDFT Information
+             -----------------
+          Calculation type : Tamm-Dancoff TDDFT
+         Wavefunction type : Restricted singlets
+          No. of electrons :      10
+           Alpha electrons :       5
+            Beta electrons :       5
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          52428631 doubles
+          Available MA space size is          18872828 doubles
+          Length of a trial vector is           40
+          Estimated peak GA usage is            734427 doubles
+          Estimated peak MA usage is             51000 doubles
+
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    5    6 a        -0.224     0.001     6.118
+    2    1    4    6 a        -0.296     0.001     8.090
+    3    1    5    7 a        -0.224     0.080     8.277
+    4    1    4    7 a        -0.296     0.080    10.250
+    5    1    3    6 a        -0.444     0.001    12.109
+    6    1    3    7 a        -0.444     0.080    14.268
+    7    1    2    6 a        -0.882     0.001    24.019
+    8    1    2    7 a        -0.882     0.080    26.178
+    9    1    5    8 a        -0.224     0.740    26.236
+   10    1    5    9 a        -0.224     0.746    26.389
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.29E+00   0.10+100        0.3
+    2     20       1     0.43E-01   0.56E-01        0.3
+    3     29       6     0.30E-02   0.27E-02        0.3
+    4     33      10     0.44E-04   0.46E-05        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a         -75.810202418723 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.242044862 a.u.                6.5864 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.20100   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00145  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.01062  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0065190533
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000002375
+     Total Oscillator Strength                     0.0065192908
+
+     Occ.    5  a   ---  Virt.    6  a       -0.99962
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.315177938 a.u.                8.5764 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00806   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.14131  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00209  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000136396
+     Electric Quadrupole                           0.0000000033
+     Magnetic Dipole                               0.0000005062
+     Total Oscillator Strength                     0.0000141492
+
+     Occ.    5  a   ---  Virt.    7  a        0.99991
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.332603750 a.u.                9.0506 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.01383   Y  0.00000   Z -0.70338
+     Transition Moments   XX -0.87600  XY  0.00000  XZ -0.00505
+     Transition Moments   YY -0.14520  YZ -0.00000  ZZ -0.41147
+     Dipole Oscillator Strength                    0.1097454045
+     Electric Quadrupole                           0.0000000268
+     Magnetic Dipole                               0.0000000005
+     Total Oscillator Strength                     0.1097454319
+
+     Occ.    3  a   ---  Virt.    7  a        0.19104
+     Occ.    4  a   ---  Virt.    6  a        0.97810
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.412029441 a.u.               11.2119 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.49149   Y -0.00000   Z  0.01425
+     Transition Moments   XX  0.01117  XY  0.00000  XZ -0.47152
+     Transition Moments   YY  0.00327  YZ  0.00000  ZZ  0.01184
+     Dipole Oscillator Strength                    0.0664099752
+     Electric Quadrupole                           0.0000000828
+     Magnetic Dipole                               0.0000009101
+     Total Oscillator Strength                     0.0664109682
+
+     Occ.    3  a   ---  Virt.    6  a       -0.34128
+     Occ.    4  a   ---  Virt.    7  a       -0.93720
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.491298430 a.u.               13.3689 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -1.40359   Y  0.00000   Z -0.00939
+     Transition Moments   XX -0.02080  XY -0.00000  XZ -1.27395
+     Transition Moments   YY -0.00203  YZ  0.00000  ZZ -0.01208
+     Dipole Oscillator Strength                    0.6452842157
+     Electric Quadrupole                           0.0000010249
+     Magnetic Dipole                               0.0000000145
+     Total Oscillator Strength                     0.6452852551
+
+     Occ.    3  a   ---  Virt.    6  a        0.93527
+     Occ.    3  a   ---  Virt.    9  a       -0.05758
+     Occ.    4  a   ---  Virt.    7  a       -0.33582
+     Occ.    4  a   ---  Virt.    8  a       -0.06047
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.624576030 a.u.               16.9956 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00585   Y  0.00000   Z -0.95763
+     Transition Moments   XX -2.33647  XY  0.00000  XZ -0.00479
+     Transition Moments   YY -0.15355  YZ -0.00000  ZZ -0.78403
+     Dipole Oscillator Strength                    0.3818626692
+     Electric Quadrupole                           0.0000016376
+     Magnetic Dipole                               0.0000000002
+     Total Oscillator Strength                     0.3818643069
+
+     Occ.    2  a   ---  Virt.    6  a       -0.14993
+     Occ.    3  a   ---  Virt.    7  a       -0.94541
+     Occ.    3  a   ---  Virt.    8  a       -0.08335
+     Occ.    3  a   ---  Virt.    9  a        0.05761
+     Occ.    3  a   ---  Virt.   12  a       -0.05167
+     Occ.    4  a   ---  Virt.    6  a        0.16168
+     Occ.    4  a   ---  Virt.    8  a       -0.06505
+     Occ.    4  a   ---  Virt.    9  a       -0.09178
+     Occ.    4  a   ---  Virt.   11  a       -0.08113
+     Occ.    5  a   ---  Virt.   10  a        0.15273
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.943773918 a.u.               25.6814 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00174   Y  0.00000   Z  0.22777
+     Transition Moments   XX  1.14767  XY -0.00000  XZ  0.01645
+     Transition Moments   YY -0.13158  YZ -0.00000  ZZ  0.66697
+     Dipole Oscillator Strength                    0.0326445026
+     Electric Quadrupole                           0.0000018703
+     Magnetic Dipole                               0.0000000003
+     Total Oscillator Strength                     0.0326463732
+
+     Occ.    2  a   ---  Virt.    6  a       -0.94352
+     Occ.    3  a   ---  Virt.    7  a        0.07508
+     Occ.    3  a   ---  Virt.   12  a        0.05359
+     Occ.    4  a   ---  Virt.    8  a        0.08047
+     Occ.    4  a   ---  Virt.    9  a        0.11843
+     Occ.    5  a   ---  Virt.   10  a       -0.27483
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.968760232 a.u.               26.3613 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.07501   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.44998  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.01972  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0036336714
+     Electric Quadrupole                           0.0000009822
+     Magnetic Dipole                               0.0000006233
+     Total Oscillator Strength                     0.0036352769
+
+     Occ.    5  a   ---  Virt.    8  a       -0.91885
+     Occ.    5  a   ---  Virt.    9  a        0.39416
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.982854362 a.u.               26.7448 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.37804   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.09887  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.10307  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0936429320
+     Electric Quadrupole                           0.0000001031
+     Magnetic Dipole                               0.0000004524
+     Total Oscillator Strength                     0.0936434875
+
+     Occ.    5  a   ---  Virt.    8  a        0.39358
+     Occ.    5  a   ---  Virt.    9  a        0.91823
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              1.006210319 a.u.               27.3804 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.25118   Y  0.00000   Z  0.00814
+     Transition Moments   XX  0.01966  XY -0.00000  XZ -0.65826
+     Transition Moments   YY  0.00091  YZ  0.00000  ZZ  0.01746
+     Dipole Oscillator Strength                    0.0423657746
+     Electric Quadrupole                           0.0000023512
+     Magnetic Dipole                               0.0000005844
+     Total Oscillator Strength                     0.0423687102
+
+     Occ.    2  a   ---  Virt.    7  a       -0.96128
+     Occ.    3  a   ---  Virt.    9  a       -0.06489
+     Occ.    4  a   ---  Virt.    8  a        0.21408
+     Occ.    4  a   ---  Virt.    9  a       -0.13283
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =    -75.810202418723
+        Excitation energy =      0.242044862202
+     Excited state energy =    -75.568157556521
+
+  stored tddft:energy   -75.568157556520759     
+ fn_civecs: ./h2o.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2o.civecs_singlet            
+ step    -3 energy         -75.56815756
+            gradient        -0.023742
+
+
+                         TDDFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 H      -1.578660   0.000000   0.982351    0.044798   0.000000  -0.024738
+   2 O       0.000000   0.000000  -0.245588    0.000018   0.000000   0.049490
+   3 H       1.578660   0.000000   0.982351   -0.044816   0.000000  -0.024752
+
+
+
+ Deleting state for tddft with suffix numg
+        ./h2o.movecs
+
+
+ Task  times  cpu:       12.1s     wall:       12.6s
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 112, address 0x5563f4bc9ae8:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x5563f4bc9b40
+	index for client space:		7690979
+	total number of bytes:		268435552
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        21	        99
+	current total bytes		 268435552	         0
+	maximum total bytes		 270706616	  22510504
+	maximum total K-bytes		    270707	     22511
+	maximum total M-bytes		       271	        23
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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:       14.9s     wall:       15.6s
diff --git a/README.md b/README.md
index e9afc74c30..22582feac6 100644
--- a/README.md
+++ b/README.md
@@ -1,5 +1,5 @@
 <!---[![Build Status](https://img.shields.io/endpoint.svg?url=https%3A%2F%2Factions-badge.atrox.dev%2Fnwchemgit%2Fnwchem%2Fbadge%3Fref%3Dmaster&style=flat)](https://actions-badge.atrox.dev/nwchemgit/nwchem/goto?ref=master)--->
-[![NWChem_CI](https://img.shields.io/github/workflow/status/nwchemgit/nwchem/NWChem_CI)](https://github.com/nwchemgit/nwchem/actions)   
+[![NWChem_CI](https://img.shields.io/github/actions/workflow/status/nwchemgit/nwchem/github_actions.yml?style=plastic)](https://github.com/nwchemgit/nwchem/actions)   
 <!---[![Build Travis-CI Status](https://img.shields.io/travis/nwchemgit/nwchem.svg)](https://travis-ci.org/nwchemgit/nwchem/builds)--->
 [![License](https://img.shields.io/badge/license-ECL2-blue.svg)](https://raw.githubusercontent.com/nwchemgit/nwchem/master/LICENSE.md)  
 [![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total.svg)](https://github.com/nwchemgit/nwchem/releases)   
diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index 3177b3daa7..c61064d8d0 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -141,8 +141,11 @@ jobs:
           export TRAVIS_BUILD_DIR=`pwd`
           unset USE_SIMINT
           mytee=tee
-          if  [[ `uname -s` == "Darwin" ]]; then mytee=gtee; fi
-          source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi 3 | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`)
+          if  [[ `uname -s` == "Darwin" ]]; then mytee=gtee; dist=Darwin; fi
+          if  test -f "/usr/lib/os-release"; then dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') ; fi
+          if [[ $dist == "fedora" ]]; then nprocs=2; else nprocs=3 ;fi
+          echo nprocs is $nprocs
+          source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi $nprocs | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`)
         shell: bash
       - name: Check if QA testing has failed
         if: ${{ failure() }} &&  steps.qa_test.outcome == 'failure'
diff --git a/release.notes.7.2.0 b/release.notes.7.2.0
new file mode 100644
index 0000000000..8083cba401
--- /dev/null
+++ b/release.notes.7.2.0
@@ -0,0 +1,51 @@
+NWChem Version 7.2.0 Release Notes
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+Documentation available from the NWChem website at
+https://nwchemgit.github.io
+
+NWChem 7.2.0 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2).
+
+NEW FUNCTIONALITY 
+
+Modules:  
+ Molecular GW with Gaussian basis 
+
+Interfaces:  
+ * Plumed
+ * Libxc  
+ * tblite   
+
+Compilation:
+Added the enviroment variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native)
+
+Solvation module:
+* COSMO updates   
+
+Gaussian DFT module:
+* New functionality: exact two-component relativistic Hamiltonian (X2C)
+* New functionality: Auxiliary Density Functional Theory (ADFT) XC method  
+* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT)
+* New DFT XC functionals
+ - r2SCAN0
+ - r2scan-D3 and rscan-D3
+ - n12-sx
+ - mn15 and mn15-l
+ - mn12-sx and mm12-l
+ - revm11
+ - wb97, wb97-d3 and wb97x
+ - r2SCAN, r2SCAN-L
+
+Basis set 
+* added autoaux fitting basis sets to libraries.bse
+* new "bse" input option
+
+
+   
+BUG FIXES/ENHANCEMENTS
+
+TBD
diff --git a/src/GNUmakefile b/src/GNUmakefile
index 9696a23fd3..0add3477ac 100644
--- a/src/GNUmakefile
+++ b/src/GNUmakefile
@@ -256,6 +256,7 @@ install: link
 	@mkdir -p $(INSTALL_PREFIX)/bin  $(INSTALL_PREFIX)/share
 	@cp $(BINDIR)/$(NWBINNAME) $(INSTALL_PREFIX)/bin/.
 	@cp -r basis/libraries $(INSTALL_PREFIX)/share/.
+	@cp -r basis/libraries.bse $(INSTALL_PREFIX)/share/.
 	@cp -r nwpw/libraryps $(INSTALL_PREFIX)/share/.
 	@cp -r data $(INSTALL_PREFIX)/share/.
 	@ls -l $(INSTALL_PREFIX)
diff --git a/src/NWints/rel/zora_input.F b/src/NWints/rel/zora_input.F
index 2ce2128cad..bb75ae3447 100644
--- a/src/NWints/rel/zora_input.F
+++ b/src/NWints/rel/zora_input.F
@@ -29,15 +29,16 @@ c     Preliminaries
       do_zora = .false.
 c
 c     Read input data beyond zora; store in rtdb.
-  10  if (inp_a(test)) then
+      if (inp_a(test)) then
        if (inp_compare(.false.,'on',test)) then
-        do_zora = .true.
+          do_zora = .true.
        else if (inp_compare(.false.,'off',test)) then
         do_zora = .false.
        else
         call errquit('zora_input: unknown directive',0, UNKNOWN_ERR)
        endif
-       goto 10
+      else
+         call errquit('specify ZORA ON or OFF',0, UNKNOWN_ERR)
       endif
 c
 c     Put zora parameters in rtdb
diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh
index e0d69c0a5d..22e3832c3d 100755
--- a/src/NWints/simint/libsimint_source/build_simint.sh
+++ b/src/NWints/simint/libsimint_source/build_simint.sh
@@ -26,6 +26,11 @@ if  [ -z "$(command -v patch)" ]; then
     exit 1
 fi
 UNAME_S=$(uname -s)
+if [ ! -z "${CONDA_TOOLCHAIN_HOST}" ]; then
+    arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1)
+else
+    arch=$(uname -m)
+fi
 if [[ ${UNAME_S} == Linux ]]; then
     CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
     CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
@@ -145,18 +150,6 @@ mkdir -p build; cd build
 if [[ -z "${SIMINT_BUILD_TYPE}" ]]; then
     SIMINT_BUILD_TYPE=Release
 fi
-$CMAKE  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}"  ../
-make -j2
-cd ..
-#./create.py -g build/generator/ostei -l 6 -p 4 -d 1 simint.l6_p4_d1
-#create.py -g build/generator/ostei -l 4 -p 4 -d 0 -ve 4 -he 4 -vg 5 -hg 5
-#https://www.cc.gatech.edu/~echow/pubs/huang-chow-sc18.pdf
-#workaround for PYTHONHOME crazyness
-if [[ ! -z "${PYTHONHOME}" ]]; then
-    export PYTHONHOMESET=${PYTHONHOME}
-    unset PYTHONHOME
-    echo 'PYTHONOME unset'
-fi
 if [[ -z "${CXX}" ]]; then
     #look for c++
     if  [ -z "$(command -v c++)" ]; then
@@ -168,6 +161,21 @@ if [[ -z "${CXX}" ]]; then
 	CXX=c++
     fi
 fi    
+if [[ -z "${CXX_FOR_BUILD}" ]]; then
+    CXX_FOR_BUILD=${CXX}
+fi
+echo CXX_FOR_BUILD $CXX_FOR_BUILD && $CMAKE CXX=$CXX_FOR_BUILD -DCMAKE_CXX_COMPILER=$CXX_FOR_BUILD  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}"  ../
+make -j2
+cd ..
+#./create.py -g build/generator/ostei -l 6 -p 4 -d 1 simint.l6_p4_d1
+#create.py -g build/generator/ostei -l 4 -p 4 -d 0 -ve 4 -he 4 -vg 5 -hg 5
+#https://www.cc.gatech.edu/~echow/pubs/huang-chow-sc18.pdf
+#workaround for PYTHONHOME crazyness
+if [[ ! -z "${PYTHONHOME}" ]]; then
+    export PYTHONHOMESET=${PYTHONHOME}
+    unset PYTHONHOME
+    echo 'PYTHONOME unset'
+fi
 if [[ -z "${GENERATOR_PROCESSES}" ]]; then
     GENERATOR_PROCESSES=3
     #parallel processing broken for g++-10 and later (at least on macos)
@@ -197,13 +205,16 @@ if [[ -z "${FC}" ]]; then
     fi
 fi    
 FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
+echo FC_EXTRA $FC_EXTRA
 if [[ ${FC_EXTRA} == gfortran  || ${FC_EXTRA} == flang || ${FC_EXTRA} == armflang || (${FC} == ftn && ${PE_ENV} == GNU) || (${FC} == ftn && ${PE_ENV} == AOCC) ]] ; then
     Fortran_FLAGS="-fdefault-integer-8 -cpp"
+    if [[ ${FC_EXTRA} == gfortran  || (${FC} == ftn && ${PE_ENV} == GNU)]]; then
     GNUMAJOR=$(${FC} -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
     echo GNUMAJOR is $GNUMAJOR
     if [ $GNUMAJOR -ge 8 ]; then
     Fortran_FLAGS+=" -std=legacy "
     fi
+fi
 elif  [ ${FC} == xlf ] || [ ${FC} == xlf_r ] || [ ${FC} == xlf90 ]|| [ ${FC} == xlf90_r ]; then
     Fortran_FLAGS=" -qintsize=8 -qextname -qpreprocess"
 elif  [[ ${FC} == ifort || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then
@@ -222,11 +233,26 @@ elif  [ ${FC} == frt ] || [ ${FC} == frtpx ] ; then
     CC=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-gcc
     CXX=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-g++
 fi
+if  [ ${CC} == icx ] ; then
+    C_FLAGS=" -w "
+    C_FLAGS_RELEASE="-O2"
+else
+    C_FLAGS_RELEASE="-O3"
+fi
+GOTCLANG=$( "$CC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+if [[ ${GOTCLANG} == "1" ]] ; then
+    echo "GOTCLANG"
+    C_FLAGS+=" -Wno-error=implicit-function-declaration "
+fi
+echo
+if [[ ! -z ${FFLAGS_FORGA} ]]; then Fortran_FLAGS+=" ${FFLAGS_FORGA}" ; fi
 echo Fortran_FLAGS equal "$Fortran_FLAGS"
+echo C_FLAGS equal "$C_FLAGS"
 FC="${FC}" CC="${CC}" CXX="${CXX}" $CMAKE \
  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" -DSIMINT_VECTOR=${VEC}  \
  -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON -DSIMINT_MAXAM=${SIMINT_MAXAM} -DSIMINT_MAXDER=${DERIV} \
  -DENABLE_TESTS=OFF     -DSIMINT_STANDALONE=OFF   \
+ -DCMAKE_C_FLAGS="$C_FLAGS"   -DCMAKE_C_FLAGS_RELEASE="$C_FLAGS_RELEASE"  \
  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_INSTALL_PREFIX=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install ../
 time -p make  -j4
 make simint
@@ -238,6 +264,11 @@ cd ../..
 echo ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
 ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
 cd simint_install/lib
+if [[ "$arch" == "x86_64" ]]; then
+    if [[ $(uname -s) == "Linux" ]]; then
+	strip --strip-debug libsimint.a
+    fi
+fi
 ln -sf libsimint.a libnwc_simint.a
 export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install
 echo 'SIMINT library built with maximum angular momentum='${SIMINT_MAXAM}
diff --git a/src/basis/bas_input.F b/src/basis/bas_input.F
index 9517e2b5f9..2a3e6cd9bf 100644
--- a/src/basis/bas_input.F
+++ b/src/basis/bas_input.F
@@ -1135,11 +1135,13 @@ c     Now read the basis for this magical atom type in using
 c     the given tag
 c
  10   if (.not. inp_a(field)) field=' '
+#ifdef IGNORE_HEH
 c
 c     ignore spherical vs cartesian from bse for He/H
 c     since they do assign spherical when the other elements are cartesian
 c
       if (.not.inp_compare(.false., 'h', string(1:1))) then
+#endif
       if(read_sphere) then
          if (inp_compare(.false., 'spherical', field)) then
             if (.not. bas_set_spherical(basis, .true.))
@@ -1147,7 +1149,9 @@ c
      &           (' bas_set_spherical failed ',911, BASIS_ERR)
          endif
       endif
+#ifdef IGNORE_HEH
       endif
+#endif
       if (.not. inp_read()) call errquit
      $     ('bas_tag_lib: premature EOF', 0, INPUT_ERR)
 c     
diff --git a/src/config/check_env.sh b/src/config/check_env.sh
index ee2f8d5780..8069c66040 100755
--- a/src/config/check_env.sh
+++ b/src/config/check_env.sh
@@ -1,8 +1,10 @@
 #!/usr/bin/env bash
-if [[ -z $1 ]]; then
+if [[ ! -z $GFORTRAN_MARCH ]] ; then
+    exit=0
+elif [[ -z $1 ]]; then
     #undefined
     exit=1
-elif [[ $1 == "N" ]] || [[ $1 == "n" ]] || [[ $1 == "0" ]] ; then
+elif [[ $1 == "N" ]] || [[ $1 == "n" ]] || [[ $1 == "0" ]] || [[ ! -z $GFORTRAN_MARCH ]] ; then
     exit=0
 else
     exit=1
diff --git a/src/config/fix_xcode15.sh b/src/config/fix_xcode15.sh
new file mode 100755
index 0000000000..61dda60087
--- /dev/null
+++ b/src/config/fix_xcode15.sh
@@ -0,0 +1,14 @@
+#!/usr/bin/env bash
+if [[ $(uname -s) == "Darwin" ]]; then
+    xcode_v=$(/usr/bin/xcodebuild -version |head -n1 |cut -d ' ' -f 2|cut -d '.' -f 1)
+#    echo $xcode_v
+    if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then
+	echo got xcode15
+	export GOT_XCODE15=1
+	export OMPI_FCFLAGS=" -Wl,-ld_classic "
+        export OMPI_CFLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument "
+#	export MPICH_FC="mpif90 -Wl,-ld_classic "
+#	export MPICH_CC="mpicc -Wl,-ld_classic "
+#	env|egrep MPICH_
+    fi
+fi
diff --git a/src/config/makefile.h b/src/config/makefile.h
index 6e31f556f1..b0d86b9e85 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -19,7 +19,7 @@
 # For development tree 
 #RELEASE := 
 # For current release tree
-RELEASE := 7.0.0
+RELEASE := 7.2.0
 
 #
 ifndef NWCHEM_TOP
@@ -243,10 +243,10 @@ endif
 # specified below.  Use of MPI requires substituting the tcgmsg-mpi
 # wrapper for the normal tcgmsg library.
 # the 2 following environmental variables are need for linking
-# LIBMPI - represents the name of mpi library (with -l)
-# MPI_LIB - represents the path to the mpi library
-#LIBMPI =  -lmpich
-#MPI_LIB= /usr/local/lib
+# NWLIBMPI - represents the name of mpi library (with -l)
+# NWMPI_LIB - represents the path to the mpi library
+#NWLIBMPI =  -lmpich
+#NWMPI_LIB= /usr/local/lib
 
 #JN: under the new structure, tools should be listed first as
 # their header files are needed for dependency analysis of
@@ -292,9 +292,6 @@ ifdef BUILD_SCALAPACK
         $(error )
     endif
 
-    ifndef SCALAPACK_SIZE
-        SCALAPACK_SIZE=8
-    endif
     SCALAPACK=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_scalapack
 endif
 
@@ -317,15 +314,6 @@ ifdef BUILD_ELPA
 endif
 
 
-ifdef BUILD_MPICH
-    NW_CORE_SUBDIRS += libext
-    PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
-    MPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-    MPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-    LIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-    LIBMPI	+= $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null)
-endif
-
 
 ifndef EXTERNAL_GA_PATH
     NW_CORE_SUBDIRS += tools
@@ -431,7 +419,7 @@ BUILDING_PYTHON = $(filter $(NWSUBDIRS),python)
 # Establish some required defaults which may need overriding
 # for some machines
 
-SHELL = /bin/sh
+SHELL = /usr/bin/env bash
 ARFLAGS = r
 FDEBUG = -g
 CDEBUG = -g
@@ -1105,7 +1093,7 @@ ifeq ($(TARGET),MACX)
     ifeq ($(FC),g77)
         #g77, only decent one form Fink http://fink.sf.net
         #gcc version 3.4 20031015 (experimental)
-        _G77V33= $(shell g77 -v  2>&1|egrep spec|head -n 1|awk ' /3.3/  {print "Y"}')
+        _G77V33= $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
         FDEBUG= -O1 -g
         FOPTIONS   = -fno-second-underscore -fno-globals -Wno-globals
         FOPTIMIZE  = -O3 -fno-inline-functions -funroll-loops
@@ -1142,7 +1130,7 @@ ifeq ($(TARGET),MACX)
         GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifdef GNUMAJOR
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
             GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
             GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
             GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1260,8 +1248,8 @@ ifeq ($(TARGET),MACX)
     ifeq ($(FC),xlf) 
         LDOPTIONS = -Wl,-multiply_defined -Wl,warning
     else
-#       _GCC4= $(shell gcc -v  2>&1|egrep spec|head -n 1|awk ' / 3./  {print "N";exit}; / 2./ {print "N";exit};{print "Y"}')
-        _GCC4= $(shell $(CC) -dM -E - < /dev/null | egrep __VERS | cut -c22|awk ' /3/  {print "N";exit}; /2/ {print "N";exit};{print "Y"}')
+#       _GCC4= $(shell gcc -v  2>&1|grep spec|head -n 1|awk ' / 3./  {print "N";exit}; / 2./ {print "N";exit};{print "Y"}')
+        _GCC4= $(shell $(CC) -dM -E - < /dev/null | grep __VERS | cut -c22|awk ' /3/  {print "N";exit}; /2/ {print "N";exit};{print "Y"}')
         ifeq ($(_GCC4),Y) 
 #           EXTRA_LIBS += 
         else
@@ -1353,7 +1341,7 @@ ifeq ($(TARGET),MACX64)
         GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifneq ($(strip $(GNUMAJOR)),)
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | 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 [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1427,11 +1415,11 @@ ifeq ($(TARGET),MACX64)
 
 
     ifeq ($(FC),ifort)
-        _IFCV11= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
-        _IFCV12= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
-        _IFCV14= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
-        _IFCV15ORNEWER=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
-        _IFCV17=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
+        _IFCV11= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
+        _IFCV12= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
+        _IFCV14= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
+        _IFCV15ORNEWER=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+        _IFCV17=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
         DEFINES  += -DIFCV8 -DIFCLINUX
 
         ifdef USE_I4FLAGS
@@ -1440,6 +1428,9 @@ ifeq ($(TARGET),MACX64)
         endif
 
         FOPTIONS += -fpp -g -no-save-temps
+        ifneq ($(V),1)
+           FOPTIONS += -Qoption,fpp,-w0
+	endif
         FDEBUG    = -O2 -g
         FOPTIMIZE = -O3
 
@@ -1514,7 +1505,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
 # Linux or Cygwin under Windows running on an x86 using g77
 #
     NICE = nice -n 2
-    SHELL := $(NICE) /bin/sh
+    SHELL := $(NICE) /usr/bin/env bash
 
     ifeq ($(BLASOPT),)
         CORE_SUBDIRS_EXTRA += blas
@@ -1594,7 +1585,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
         GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifdef GNUMAJOR
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
+            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __VERS | cut -c24)
             GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
             GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
             GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1643,7 +1634,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
         _CPU = $(shell uname -m  )
 
         ifeq ($(FC),g77)
-            _G77V33= $(shell g77 -v  2>&1|egrep spec|head -n 1|awk ' /3.3/  {print "Y"}')
+            _G77V33= $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
             FOPTIONS   += -fno-second-underscore   
             FOPTIONS   += -fno-f90  -ffixed-line-length-72 -ffixed-form
             FOPTIMIZE  +=  -O2  -malign-double -finline-functions 
@@ -1669,7 +1660,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
             _CPU=i786
         else
             ifeq ($(_CPU),i686)
-                _GOTSSE2= $(shell cat /proc/cpuinfo | egrep sse2 | tail -n 1 | awk ' /sse2/  {print "Y"}')
+                _GOTSSE2= $(shell cat /proc/cpuinfo | grep sse2 | tail -n 1 | awk ' /sse2/  {print "Y"}')
                 ifeq ($(_GOTSSE2),Y) 
                     _CPU=i786
                 endif
@@ -1750,7 +1741,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
             ifdef  USE_DEBUG
                 FOPTIONS += -g
             endif
-            _IFCV7= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk '/7./ {print "Y"; exit}')
+            _IFCV7= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/7./ {print "Y"; exit}')
             ifneq ($(_IFCV7),Y)
                 DEFINES+= -DIFCV8
                 ifeq ($(FC),ifc)
@@ -1940,10 +1931,15 @@ ifneq ($(TARGET),LINUX)
     ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CYGWIN64 CATAMOUNT))
 
         GOTMINGW64=$(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21)
+        GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
         ifeq ($(GOTMINGW64),1)
             _CPU = x86_64
         else
-            _CPU = $(shell uname -m  )
+            ifeq ($(GOTFREEBSD),1)
+                _CPU = $(shell uname -p  )
+            else
+                _CPU = $(shell uname -m  )
+            endif
         endif
 
 #       ifeq ($(NWCHEM_TARGET),LINUX64)
@@ -2152,11 +2148,13 @@ ifneq ($(TARGET),LINUX)
         GOTCLANG= $(shell $(_CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
         ifeq ($(GOTCLANG),1)
             COPTIONS   += -fPIC
+	    COPTIONS   += -Wno-deprecated-non-prototype
         endif
 
         GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
         ifeq ($(GOTFREEBSD),1)
             DEFINES  +=-DMPICH_NO_ATTR_TYPE_TAGS
+	    DEFINES  += -DNOIO -DEAFHACK
 #	    LDOPTIONS +=-Wl,-rpath=/usr/local/lib/gcc7
             LDOPTIONS += $(shell mpif90  -show 2>&1 |cut -d " " -f 2) 
             ARFLAGS = rU
@@ -2212,7 +2210,7 @@ ifneq ($(TARGET),LINUX)
             else
                 GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
                 ifdef GNUMAJOR
-                    GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+                    GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
                     GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
                     GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
                 endif
@@ -2304,9 +2302,9 @@ ifneq ($(TARGET),LINUX)
             endif
 
             ifeq ($(FC),ifort)
-                _IFCV9= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}')
-                _IFCV81= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk ' /8.1/  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
-                _IFCV8= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk ' /8./  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
+                _IFCV9= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}')
+                _IFCV81= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8.1/  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
+                _IFCV8= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8./  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
 
                 ifeq ($(_IFCV8),Y)
                     DEFINES+= -DIFCV8
@@ -2315,7 +2313,7 @@ ifneq ($(TARGET),LINUX)
                 ifeq ($(_IFCV81),Y)
                     DEFINES+= -DIFCV81
                 endif
-                ITANIUMNO = $(shell   cat /proc/cpuinfo | egrep family | head -n 1  2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}')
+                ITANIUMNO = $(shell   cat /proc/cpuinfo | grep family | head -n 1  2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}')
                 FOPTIONS   += -auto -w -ftz $(ITANIUMNO)
                 ifdef  USE_GPROF
                     FOPTIONS += -qp
@@ -2388,6 +2386,9 @@ ifneq ($(TARGET),LINUX)
             ifeq ($(_FC),ifxold)
                 DEFINES += -DIFCV8 -DIFCLINUX
                 FOPTIONS += -fpp -align
+                ifneq ($(V),1)
+                    FOPTIONS += -Qoption,fpp,-w0
+		endif
                 FOPTIMIZE = -g -O3 -fimf-arch-consistency=true
                 ifdef USE_I4FLAGS
                 else
@@ -2410,20 +2411,20 @@ ifneq ($(TARGET),LINUX)
             # support for traditional Intel(R) Fortran compiler
             ifeq ($(_FC),ifort)
                 ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
-                    _GOTSSE3= $(shell cat /proc/cpuinfo | egrep sse3 | tail -n 1 | awk ' /sse3/  {print "Y"}')
-                    _GOTSSE42= $(shell cat /proc/cpuinfo | egrep sse4_2 | tail -n 1 | awk ' /sse4_2/  {print "Y"}')
-                    _GOTAVX= $(shell cat /proc/cpuinfo | egrep avx | tail -n 1 | awk ' /avx/  {print "Y"}')
-                    _GOTAVX2= $(shell cat /proc/cpuinfo | egrep fma | tail -n 1 | awk ' /fma/  {print "Y"}')
-                    _GOTAVX512F= $(shell cat /proc/cpuinfo | egrep avx512f | tail -n 1 | awk ' /avx512f/  {print "Y"}')
+                    _GOTSSE3= $(shell cat /proc/cpuinfo | grep sse3 | tail -n 1 | awk ' /sse3/  {print "Y"}')
+                    _GOTSSE42= $(shell cat /proc/cpuinfo | grep sse4_2 | tail -n 1 | awk ' /sse4_2/  {print "Y"}')
+                    _GOTAVX= $(shell cat /proc/cpuinfo | grep avx | tail -n 1 | awk ' /avx/  {print "Y"}')
+                    _GOTAVX2= $(shell cat /proc/cpuinfo | grep fma | tail -n 1 | awk ' /fma/  {print "Y"}')
+                    _GOTAVX512F= $(shell cat /proc/cpuinfo | grep avx512f | tail -n 1 | awk ' /avx512f/  {print "Y"}')
                 endif
                 _IFCE = $(shell ifort -V  2>&1 |head -1 |awk ' /64/ {print "Y";exit};')
-                _IFCV7= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk ' /7./  {print "Y";exit}')
-                _IFCV11= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
-                _IFCV12= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
-                _IFCV14= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
-                _IFCV15ORNEWER=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
-                _IFCV17=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
-                _IFCV18=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
+                _IFCV7= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /7./  {print "Y";exit}')
+                _IFCV11= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
+                _IFCV12= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
+                _IFCV14= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
+                _IFCV15ORNEWER=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+                _IFCV17=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
+                _IFCV18=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
 
 #               Intel EM64T is required
                 ifneq ($(_IFCE),Y)
@@ -2450,18 +2451,21 @@ ifneq ($(TARGET),LINUX)
                 endif
 
                 FOPTIONS += -align -fpp
+                ifneq ($(V),1)
+                    FOPTIONS += -Qoption,fpp,-w0
+		endif
 
 #               might be not need and the root cause for https://github.com/nwchemgit/nwchem/issues/255
 #               CPP=fpp -P
 #
                 ifeq ($(_IFCV15ORNEWER), Y)
 		  IFORTVER=$(shell ifort -v 2>&1|cut -d " " -f 3)
-                ifeq ($(IFORTVER),2021.7.0)
-                   $(info     )
-                   $(info     ifort 2021.7.0 not validated)
-                   $(info     )
-                   $(error )
-                endif
+#                ifeq ($(IFORTVER),2021.7.0)
+#                   $(info     )
+#                   $(info     ifort 2021.7.0 not validated)
+#                   $(info     )
+#                   $(error )
+#                endif
 #                   fpp seems to get lost with ifort 15 in the offload bit
 #                   only use EXPLICITF for offload because otherwise we want debugging to be easy
 #                   FOPTIONS +=  -Qoption,fpp,-P -Qoption,fpp,-c_com=no  -allow nofpp_comments 
@@ -2539,7 +2543,7 @@ ifneq ($(TARGET),LINUX)
 #                       FOPTIMIZE += -xHost
                         ifndef USE_IFX
 #                           crazy simd options
-                            ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
+#                            ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
                                 ifeq ($(_IFCV17), Y)
                                     ifeq ($(_GOTAVX512F),Y)
                                         FOPTIMIZE += -axCORE-AVX512
@@ -2552,7 +2556,7 @@ ifneq ($(TARGET),LINUX)
                                     else ifeq ($(_GOTSSE3),Y) 
                                         FOPTIMIZE += -axSSE3
                                     endif
-                                endif
+#                                endif
                             endif
                             FOPTIONS += -finline-limit=250
                         endif
@@ -2619,7 +2623,7 @@ ifneq ($(TARGET),LINUX)
             endif
 
             ifeq ($(_CC),icc)
-                ICCV15ORNEWER=$(shell icc -V  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+                ICCV15ORNEWER=$(shell icc -V  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
                 ifdef USE_KNL
                     COPTIONS   +=   -xMIC-AVX512 -ftz
                     DEFINES+= -DINTEL_64ALIGN
@@ -2751,6 +2755,9 @@ ifneq ($(TARGET),LINUX)
                 ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
                     FOPTIMIZE +=  -mtune=native
                 endif
+                ifdef GFORTRAN_MARCH
+                    FOPTIMIZE += -march=$(GFORTRAN_MARCH)
+                endif
 #               causes slowdows in mp2/ccsd
 #               FOPTIONS += -finline-functions
             endif
@@ -2778,7 +2785,10 @@ ifneq ($(TARGET),LINUX)
         ifeq ($(_FC),crayftn)
 #           Jeff: Cray Fortran supports preprocessing as of version 8.2.2 (at least)
 #           EXPLICITF = FALSE
-            FOPTIONS += -hsystem_alloc -hoverindex
+            FOPTIONS += -hoverindex
+            FOPTIONS += -dC   # fix rt-tddft hacking for derived types
+            FOPTIONS += -ef   # create f90 .mod
+            LDOPTIONS += -hsystem_alloc
 #           workaround for vectorization failures with cce 11
             FOPTIONS += -hfp1
             ifdef BUILD_OPENBLAS
@@ -3092,7 +3102,6 @@ ifneq ($(TARGET),LINUX)
 #                DEFINES +=-DUSE_F90_ALLOCATABLE -DUSE_OMP_TEAMS_DISTRIBUTE
             endif
         endif
-		
 
         ifeq ($(NWCHEM_TARGET),CATAMOUNT)
             DEFINES  += -DCATAMOUNT
@@ -3102,9 +3111,11 @@ ifneq ($(TARGET),LINUX)
         # Jeff: FreeBSD does not link libm automatically with flang
         ifeq ($(USE_FLANG),1)
             EXTRA_LIBS += -lm
+            DEFINES  += -DUSE_FLANG
         endif
 
     endif
+
 endif
 #endof of LINUX64
 
@@ -3317,7 +3328,7 @@ ifeq ($(BUILDING_PYTHON),python)
 
     ifndef GOT_PYTHONCONFIG	  
         PYMAJOR:=$(word 1, $(subst ., ,$(PYTHONVERSION)))
-        errorpythonconfig:$
+        errorpythonconfig:
 	    $(info )
 	    $(info python-config not found in your PATH)
 	    $(info Please install the packages)
@@ -3455,14 +3466,6 @@ else
     CORE_LIBS += $(BLASOPT)
 endif
 
-ifdef NWCHEM_LINK_CUDA
-    ifeq ($(_FC),pgf90)
-       CORE_LIBS += -acc -cuda -cudalib=cublas
-    endif
-    ifeq ($(_FC),gfortran)
-       CORE_LIBS +=  -fopenacc -lcublas
-    endif
-endif
 
 
 ifdef BLASOPT
@@ -3532,39 +3535,97 @@ endif
 ifdef USE_MPI 
     #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn))
     ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn))
-        LIBMPI =
-        MPI_INCLUDE =
-        MPI_LIB =
-    else
+        NWLIBMPI =
+        NWMPI_INCLUDE =
+        NWMPI_LIB =
+    else ifdef BUILD_MPICH
+        NW_CORE_SUBDIRS += libext
+        PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
+        NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+        NWLIBMPI	+= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
+        ifeq ($(NWCHEM_TARGET),MACX64)
+           GOT_BREW = $(shell command -v brew 2> /dev/null)
+           ifdef GOT_BREW
+              NWLIBMPI	+= -L$(shell brew --prefix)/lib
+           endif
+	endif
+    else ifdef FORCE_MPI_ENV
         ifndef MPI_INCLUDE
-            # check if mpif90 is present
-            MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-            ifeq ($(MPIF90YN),mpif90notfound)
-                errormpif90:
-	            $(info )
-	            $(info mpif90 not found. Please add its location to PATH)
-	            $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
-	            $(info )
-            endif
-            MPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+            errormpi1:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_INCLUDE not set)
+                $(info )
+                $(error )
+        else
+            NWMPI_INCLUDE = $(MPI_INCLUDE)
         endif
         ifndef MPI_LIB
-            MPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-        endif
+            errormpi2:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_LIB not set)
+                $(info )
+                $(error )
+        else
+           NWMPI_LIB = $(MPI_LIB)
+	endif
         ifndef LIBMPI
-            LIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+            errormpi3:
+                $(info )
+                $(info FORCE_MPI_ENV set but LIBMPI not set)
+                $(info )
+                $(error )
+        else
+           NWLIBMPI = $(LIBMPI)
+	endif
+    else
+        ifeq ($(shell pwd), $(NWCHEM_TOP)/src)
+	    ifndef FORCE_MPI_ENV
+                ifdef LIBMPI
+                    $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_LIB
+                    $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_INCLUDE
+                    $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***)
+                endif
+	    endif
+	endif
+        # check if mpif90 is present
+        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        ifeq ($(MPIF90YN),mpif90notfound)
+            errormpif90:
+                $(info )
+                $(info mpif90 not found. Please add its location to PATH)
+                $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
+                $(info )
+                $(error )
         endif
+        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif
 
-    ifdef MPI_LIB 
-        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(MPI_LIB))
+    ifdef NWMPI_INCLUDE
+      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
+    endif
+    ifdef NWMPI_LIB 
+        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
     endif 
     ifdef OLD_GA
-        CORE_LIBS += -ltcgmsg-mpi $(LIBMPI) 
+        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
     else
-        CORE_LIBS += $(LIBMPI) 
+        CORE_LIBS += $(NWLIBMPI) 
     endif
 else 
+    errornousempi:
+        $(info )
+        $(info please set the env. variable USE_MPI)
+        $(info and provide a working MPI installation)
+        $(info )
+        $(error )
     ifdef OLD_GA
       CORE_LIBS += -ltcgmsg 
     else
@@ -3608,13 +3669,13 @@ endif
 ifdef USE_LIBXC
     DEFINES += -DUSE_LIBXC
     EXTRA_LIBS += -L$(NWCHEM_TOP)/src/libext/libxc/install/lib
-    EXTRA_LIBS += -lxcf03 -lxc
+    EXTRA_LIBS += -lnwc_xcf03 -lnwc_xc
 endif
 
 # we use an external libxc library out of LIBXC_DIR
-ifdef LIBXC_DIR
+ifdef LIBXC_LIB
     DEFINES += -DUSE_LIBXC
-    EXTRA_LIBS += -L$(LIBXC_DIR)/lib
+    EXTRA_LIBS += -L$(LIBXC_LIB)
     EXTRA_LIBS += -lxcf03 -lxc
 endif
 
@@ -3636,7 +3697,7 @@ ifdef BUILD_PLUMED
     LD_LIBRARY_PATH := $(NWCHEM_TOP)/src/libext/lib:$(LD_LIBRARY_PATH)
     DEFINES += -DUSE_PLUMED
     PLUMED_HOME=$(NWCHEM_TOP)/src/libext
-    PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
     PLUMED_HASMPI = $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
 endif
 ifdef USE_PLUMED
@@ -3650,8 +3711,8 @@ ifdef USE_PLUMED
 	    $(info  Please add to your PATH the directory where the plumed command is found )
 	    $(info )
     endif
-    PLUMED_HOME = $(shell plumed info --configuration|egrep prefix=|head -1|cut -c 8-)
-    PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_HOME = $(shell plumed info --configuration|grep prefix=|head -1|cut -c 8-)
+    PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
     PLUMED_HASMPI = $(plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
     #PLUMED_LOAD= /home/edo/tahoma/apps/plumed262.intel20u2/lib/libplumed.a -ldl  -lstdc++ -lfftw3 -lz -ldl -llapack -lblas   -rdynamic -Wl,-Bsymbolic -fopenmp 
     ifndef PLUMED_DYNAMIC_LIBS
@@ -3737,6 +3798,7 @@ ifdef TCE_OPENACC
         FOPTIONS += -acc
         LDOPTIONS += -acc
     endif
+    NWCHEM_LINK_CUDA=1
 endif
 
 ifndef HIP
@@ -3753,17 +3815,17 @@ ifdef USE_F90_ALLOCATABLE
     DEFINES += -DUSE_F90_ALLOCATABLE
 endif
 
-ifdef GWCMPLX
-  ifdef GWEN
-    errorgw:
-$(info  GWCMPLX and GWEN are incompatible )
-$(error )
-  endif
-  DEFINES += -DGWCMPLX
+ifdef NWCHEM_LINK_CUDA
+    ifeq ($(_FC),pgf90)
+       CORE_LIBS += -acc -cuda -cudalib=cublas
+    endif
+    ifeq ($(_FC),gfortran)
+       CORE_LIBS +=  -fopenacc -lcublas
+    endif
 endif
 
-ifdef GWEN
-  DEFINES += -DGWEN
+ifdef GWCMPLX
+  DEFINES += -DGWCMPLX
 endif
 
 ifdef GWDEBUG
@@ -3822,6 +3884,7 @@ MKDIR = mkdir
 #extract defines to be used with linear algebra libraries
 ifdef USE_INTERNALBLAS
     DEFINES += -DBLAS_NOTHREADS
+    BLAS_SIZE=8
 endif
 ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS
@@ -3884,8 +3947,24 @@ ifeq ($(shell echo $(BLASOPT) |awk '/lblas/ {print "Y"; exit}'),Y)
     DEFINES += -DBLAS_NOTHREADS
 endif
 
-ifndef BLAS_SIZE
-    LIB_DEFINES += -DUSE_INTEGER8
+ifneq ($(or $(SCALAPACK),$(SCALAPACK_LIB)),)
+   ifndef SCALAPACK_SIZE
+      $(info     )
+      $(info You must set)
+      $(info SCALAPACK_SIZE)
+      $(info )
+      $(error )
+   endif
+endif
+ifneq ($(or $(BLASOPT),$(BLAS_LIB)),)
+   ifndef BLAS_SIZE
+      $(info     )
+      $(info You must set)
+      $(info BLAS_SIZE)
+      $(info see https://nwchemgit.github.io/Compiling-NWChem.html#how-to-deal-with-integer-size-of-linear-algebra-libraries)
+      $(info )
+      $(error )
+   endif
 endif
 ifeq ($(BLAS_SIZE),8)
     LIB_DEFINES += -DUSE_INTEGER8
@@ -3969,7 +4048,7 @@ ifndef FLINT
 
     ifdef TCE_CUDA
         ifdef USE_TTLG
-            CUDA_VERS_GE8=$(shell nvcc --version|egrep rel|  awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}')
+            CUDA_VERS_GE8=$(shell nvcc --version|grep rel|  awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}')
             ifeq ($(CUDA_VERS_GE8),N)
                 CUDA_FLAGS = -O3 -Xcompiler -std=c++11 -DNOHTIME -Xptxas --warn-on-spills $(CUDA_ARCH) 
             else
diff --git a/src/config/strip_compiler.sh b/src/config/strip_compiler.sh
index d43b1dd3f3..c9d97dda1b 100755
--- a/src/config/strip_compiler.sh
+++ b/src/config/strip_compiler.sh
@@ -1,4 +1,13 @@
 #/usr/bin/env bash
 #      ifeq ($(shell basename -- $(FC)| cut -d \- -f 1),nvfortran)
-echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g')
+#gcc  or gfortran?
+if [[ "$1" == *fortran* ]] && [[ ! -z $_FC ]]; then
+    echo $_FC
+elif [[ "$1" == *cc* ]] && [[ ! -z $_CC ]]; then
+    echo $_CC
+elif [[ "$1" == *gfortran* ]] ; then
+    echo gfortran
+else
+    echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g')
+fi
 
diff --git a/src/ddscf/int_dip_ga.F b/src/ddscf/int_dip_ga.F
index 45caf24d59..6cac104e9a 100644
--- a/src/ddscf/int_dip_ga.F
+++ b/src/ddscf/int_dip_ga.F
@@ -18,6 +18,11 @@
       integer ijshell, ilo, ihi, jlo, jhi
       integer l_buf, l_scr
       integer k_buf, k_scr
+      logical do_mirr
+      logical util_mirrmat
+      external util_mirrmat
+      integer g_x_mirr,g_y_mirr,g_z_mirr
+      integer g_x_org,g_y_org,g_z_org
 !
       double precision center(3)
 !
@@ -27,6 +32,34 @@
       call ga_zero(g_x)
       call ga_zero(g_y)
       call ga_zero(g_z)
+      g_x_mirr=0
+      g_y_mirr=0
+      g_z_mirr=0
+      do_mirr=util_mirrmat(1,g_x,g_x_mirr,
+     D     .false., .true.)
+      do_mirr=do_mirr.and.util_mirrmat(1,g_y,g_y_mirr,
+     D     .false., .true.)
+      do_mirr=do_mirr.and.util_mirrmat(1,g_z,g_z_mirr,
+     D     .false., .true.)
+      if(do_mirr) then
+         g_x_org=g_x
+         g_x=g_x_mirr
+         g_y_org=g_y
+         g_y=g_y_mirr
+         g_z_org=g_z
+         g_z=g_z_mirr
+            
+      else
+         if(g_x_mirr.ne.0) then
+            if(.not.ga_destroy(g_x_mirr))call errquit(
+     $           'could not destroy mirrx handle',1, GA_ERR)
+         endif
+         if(g_y_mirr.ne.0) then
+            if(.not.ga_destroy(g_y_mirr))call errquit(
+     $           'could not destroy mirry handle',1, GA_ERR)
+         endif
+      endif
+
       if(oscfps) call pstat_on(ps_int_dip)
 !
 !     grab basis set info type stuff
@@ -65,7 +98,8 @@
 !
 !     get the integrals we want
 !
-               call int_mpole(ibas, ishell, jbas, jshell,
+!               call int_mpole(ibas, ishell, jbas, jshell,
+               call int_mpole(jbas, jshell, ibas, ishell,
      $              1,
      $              center,
      $              mscratch, dbl_mb(k_scr), max1e, dbl_mb(k_buf))
@@ -84,6 +118,20 @@
       if(.not.MA_pop_stack(l_buf))
      $   call errquit('int_dip_ga:pop failed',0, MA_ERR)
 !
+      if (do_mirr) then
+         g_x=g_x_org
+         call util_mirrmerge(g_x_mirr,g_x)
+         if(.not.ga_destroy(g_x_mirr))call errquit(
+     $        'could not destroy g_x_mirr handle',1, GA_ERR)
+         g_y=g_y_org
+         call util_mirrmerge(g_y_mirr,g_y)
+         if(.not.ga_destroy(g_y_mirr))call errquit(
+     $        'could not destroy g_y_mirr handle',1, GA_ERR)
+         g_z=g_z_org
+         call util_mirrmerge(g_z_mirr,g_z)
+         if(.not.ga_destroy(g_z_mirr))call errquit(
+     $        'could not destroy g_x_mirr handle',1, GA_ERR)
+      endif
       call ga_sync()
 !
       if (util_print('multipole', print_debug)) then
@@ -101,15 +149,16 @@
       implicit none
 #include "global.fh"
       integer g_x, g_y, g_z, ilo, ihi, jlo, jhi
-      double precision buf(jlo:jhi,3,ilo:ihi)
+!      double precision buf(jlo:jhi,3,ilo:ihi)
+      double precision buf(ilo:ihi,3,jlo:jhi)
       integer i, j
-      do i = ilo,ihi
+c      do i = ilo,ihi
          do j = jlo, jhi
-            call ga_put(g_x,i,i,j,j,buf(j,1,i),1)
-            call ga_put(g_y,i,i,j,j,buf(j,2,i),1)
-            call ga_put(g_z,i,i,j,j,buf(j,3,i),1)
+            call ga_put(g_x,ilo,ihi,j,j,buf(ilo,1,j),1)
+            call ga_put(g_y,ilo,ihi,j,j,buf(ilo,2,j),1)
+            call ga_put(g_z,ilo,ihi,j,j,buf(ilo,3,j),1)
          end do
-      end do
+c      end do
       end
 
       subroutine int_qdr_ga(ibas, jbas, g_xx, g_xy, g_xz,
diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F
index 6e42a46c1b..8b0862c79a 100644
--- a/src/ddscf/localize.F
+++ b/src/ddscf/localize.F
@@ -276,9 +276,9 @@ c
       gamma_tol = 1d-10
 c
       if (ga_nodeid() .eq. 0) then
-         write(6,2)
- 2       format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
-     $        10x,' ----   ------------   ------------   ---------')
+        write(6,9001)
+ 9001   format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
+     &          10x,' ----   ------------   ------------    --------')
          call util_flush(6)
       end if
 c
@@ -323,9 +323,9 @@ c
          call ga_dgop(2, d , 1, '+')
 c
          if (ga_nodeid() .eq. 0) then
-            write(6,1) iter, dmax, d/dble(nloc), gamma_max
- 1          format(10x, i5, 2f15.10, 1p,d12.2,d12.2)
-            call util_flush(6)
+           write(6,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)')
+     &       iter, dmax, d/dble(nloc), gamma_max
+           call util_flush(6)
          end if
          call ga_sync
 c
@@ -439,8 +439,8 @@ c
                   end if
                end do
             end do
-            write(6,77) s, (list(a), pop(a), a=1,nlist)
- 77         format(i5, 100(2x,i4,'(',f5.2,')'))
+            write(6,9002) s, (list(a), pop(a), a=1,nlist)
+ 9002         format(i5, 100(2x,i4,'(',f5.2,')'))
          end do
          call util_flush(6)
       end if
@@ -498,10 +498,10 @@ c
       u21 = util_random(12345)
 c
       if (ga_nodeid() .eq. 0) then
-         write(6,2)
- 2       format(/10x,' iter   Max. dipole2   Mean dipole2    Converge'/
-     $        10x,' ----   ------------   ------------   ---------')
-         call util_flush(6)
+        write(6,9001)
+ 9001   format(/10x,' iter   Max. dipole2   Mean dipole2    Converge'/
+     &          10x,' ----   ------------   ------------    --------')
+        call util_flush(6)
       end if
 c
       dprev = 0.0d0
@@ -544,9 +544,9 @@ c
          call ga_dgop(2, d , 1, '+')
 c
          if (ga_nodeid() .eq. 0) then
-            write(6,1) iter, dmax, d/dble(nloc), gamma_max
- 1          format(10x, i5, 2f17.8, 1p,2d12.2)
-            call util_flush(6)
+           write(6,'(10x, i5, 2f17.8, 1p,2d12.2)')
+     &       iter, dmax, d/dble(nloc), gamma_max
+           call util_flush(6)
          end if
          call ga_sync
 c
@@ -663,8 +663,8 @@ c
                   end if
                end do
             end do
-            write(6,77) s, (list(a), pop(a), a=1,nlist)
- 77         format(i5, 100(2x,i4,'(',f5.2,')'))
+            write(6,9002) s, (list(a), pop(a), a=1,nlist)
+ 9002         format(i5, 100(2x,i4,'(',f5.2,')'))
          end do
          call util_flush(6)
       end if
@@ -674,16 +674,19 @@ c
       end
 c
 c     =================================================================
-c      
-      subroutine localizeIBO(basis, minbas,
-     &  c, nloc, iloc, nbf, nmo,
-     &  g_c, g_smat, g_iao, mnbf, eval, occ)
 c
-c     IAO-IBO localization
-c     
-      
+      subroutine localizeIBO(minbas, c, g_c, nloc, nbf, mnbf,
+     &  natoms)
+c
+c     IBO localization.  Similar to Pipek-Mezey, but in an orthonormal
+c     IAO basis. Analysis of the resulting IBOs is done in the calling
+c     routine.
+c
+c     written by Jochen Autschbach, jochena@buffalo.edu,
+c     adapted from routine localizePM
+
       implicit none
-      
+
 #include "errquit.fh"
 #include "nwc_const.fh"
 #include "mafdecls.fh"
@@ -692,136 +695,92 @@ c
 #include "bas.fh"
 #include "util.fh"
 #include "stdio.fh"
-c
-c     Localize the nloc orbitals in iloc(*) by mixing with each other
-c
-      integer basis, minbas, nloc, iloc(*), nbf, nmo, mnbf
-      double precision c(mnbf, 2), eval(nbf), occ(nbf)
-      integer g_c, g_smat, g_iao
-      integer maxat, nlist
-*............................   these should be dynamically allocated ?
-      parameter (maxat = nw_max_atom)
-      integer list(maxat)
-      double precision pop(maxat)
 
-      integer iter, ss, s, tt, t, a, u, bflo, bfhi, natoms, geom
+c     subroutine arguments:
+
+      integer minbas  ! minimal basis for IAOs (in)
+      integer nloc    ! number of orbitals to localize (in)
+      integer nbf     ! size of AO basis (in)
+      integer mnbf    ! size of minimal basis (in)
+      integer natoms  ! number of atoms (in)
+      double precision c(nbf, 2) ! memory used for MO transformations
+      integer g_c     ! orbital coefficients in IAO basis (inout)
+
+c     local variables:
+
+      integer nlist
+      integer iter, s, t, a, u, bflo, bfhi, geom
       double precision ast, bst, qast, qat, qas, gamma, cosg, sing, d,
      &  qs, dprev, tol, dmax, gamma_tol, gamma_max, tmp
       double precision minval, swap
       integer nrot, set, pair, neven
-      integer ntmp1, ntmp2
       logical master, debug
-      integer imo, jmo, kmo
-
-      integer g_tmp1, g_tmp2, g_cibocc
-
-      character*(11) pname
-
-      character*(256) lmotrans
-      logical file_write_ga
-      external file_write_ga      
+      integer g_tmp
+      character*(12) pname
 
 c     -----------------------------------------------------------------
 
-      pname = 'iao-ibo loc'
+      pname = 'iao-ibo iter'
       master = (ga_nodeid() .eq. 0)
       debug = .false.  ! true, during development
 
       if (debug.and.master) write(luout,*) 'entering '//pname
-c
-      if (.not. bas_geom(basis, geom)) call errquit
-     $     (pname//': basis ', 0, BASIS_ERR)
+
+c     sanity checks, so we don't crash later:
+
+      if (.not. bas_geom(minbas, geom)) call errquit
+     &     (pname//': minbas ', 0, BASIS_ERR)
       if (.not. geom_ncent(geom, natoms)) call errquit
-     $     (pname//': geom',0, GEOM_ERR)
-c
-      if (natoms.gt.maxat) call errquit
-     &  (pname//': maxat too small ', 911, UNKNOWN_ERR)
+     &  (pname//': geom',0, GEOM_ERR)
+      if (mnbf>nbf) call errquit
+     &  (pname//': mnbf>nbf', 0, UNKNOWN_ERR)
+      if (nloc>nbf) call errquit
+     &  (pname//': nloc>nbf', 0, UNKNOWN_ERR)
+      if (nloc>mnbf) call errquit
+     &  (pname//': nloc>mnbf', 0, UNKNOWN_ERR)
 
-c     note sure if we need this for sure, but later we assume this
-      if (nloc.gt.mnbf) call errquit
-     &  (pname//': nloc > mnbf', 66, UNKNOWN_ERR)
-      if (nloc.gt.nbf) call errquit
-     &  (pname//': nloc > nbf', 66, UNKNOWN_ERR)      
-
-
-c     DEBUG some things related to the basis function centers
+c     DEBUG some things related to the minimal basis centers
       if (debug) then
         do a = 1, natoms
-          if (.not. bas_ce2bfr(basis, a, bflo, bfhi))
-     $      call errquit('localized: basis ', 0, BASIS_ERR)
-          if (master) then
-            write(luout,'(1x,a,3i4)') 'ao basis, atom = ', a, bflo, bfhi
-          end if
           if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &      call errquit('localized: basis ', 0, BASIS_ERR)
+     &      call errquit(pname//': minbas', 0, BASIS_ERR)
           if (master) then
-            write(luout,'(1x,a,3i4)') 'minbas  , atom = ', a, bflo, bfhi
+            write(luout,'(1x,a,3i4)') 'minbas, atom = ', a, bflo, bfhi
           end if
         end do
       end if ! debug
 
-c     transform the set of occupied MOs to be localized to the IAO basis
-c     via C(iao, trans) S C(MO)
-
-      if (.not. ga_create(MT_DBL, mnbf, nloc , 'loc:cibocc',
-     &  mnbf, 0, g_cibocc)) call errquit(pname//': cibocc',0, GA_ERR)
-
-      if (.not. ga_create(MT_DBL, nbf, nloc , 'loc:tmp1',
-     &  nbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
-
-      call ga_dgemm('n', 'n', nbf, nloc, nbf, 
-     &  1.0d0, g_smat, g_c, 0.0d0, g_tmp1)
-
-      call ga_dgemm('t', 'n', mnbf, nloc, nbf, 
-     &  1.0d0, g_iao, g_tmp1, 0.0d0, g_cibocc)
-
-      if (.not. ga_destroy(g_tmp1))
-     &  call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
-
-c      if (debug) call ga_print(g_cibocc)
-
-      if (debug .and. master) write(luout,*) 'cibocc done'
-
-c     save a copy of the starting MOs for later
-
-      if (.not.ga_duplicate(g_cibocc, g_tmp2, 'g_tmp2')) call
-     &  errquit(pname//': ga_dup cibocc', 0, GA_ERR)
-
-      call ga_copy(g_cibocc, g_tmp2)
-
 c     the MOs in the orthonormal IAO basis must form an orthogonal
 c     matrix. test that before localization, and again later
 
-      if (.not. ga_create(MT_DBL, nloc, nloc , 'loc:tmp1',
-     &  mnbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+      if (.not. ga_create(MT_DBL, nloc, nloc , 'ibo:tmp',
+     &  0, 0, g_tmp)) call errquit(pname//': tmp',0, GA_ERR)
 
-      call ga_dgemm('t', 'n', nloc, nloc, mnbf, 
-     &  1.0d0, g_cibocc, g_cibocc, 0.0d0, g_tmp1)
+      call ga_dgemm('t', 'n', nloc, nloc, mnbf,
+     &  1.0d0, g_c, g_c, 0.0d0, g_tmp)
 
-      call ga_add_todiag(g_tmp1, -1.0d0)
+      call ga_add_todiag(g_tmp, -1.0d0)
 
-      call ga_maxelt(g_tmp1, tmp)
+      call ga_maxelt(g_tmp, tmp)
       if (master) then
-        write(luout,'(/1x,a,1x,f18.12)')
-     &    'IBO loc: largest element of C(MO, trans) C(MO) -1: ',
+        write(luout,'(/1x,a,1x,f18.8)')
+     &    'IBO loc: largest element in C(MO,T) C(MO) -1: ',
      &    tmp
         write(luout,'(1x,a)')
      &    'should be zero, for CMOs in the IAO basis'
       end if
 
-      if (.not. ga_destroy(g_tmp1))
-     &  call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
+      if (.not. ga_destroy(g_tmp))
+     &  call errquit(pname//': ga_destroy failed g_tmp',0, GA_ERR)
 
-      
-c
       tol = 1d-8
       gamma_tol = 1d-10
 c
       if (master) then
-         write(luout,2)
- 2       format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
-     $        10x,' ----   ------------   ------------   ---------')
-         call util_flush(luout)
+        write(luout,9001)
+ 9001   format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
+     &          10x,' ----   ------------   ------------    --------')
+        call util_flush(luout)
       end if
 c
       dprev = 0.0d0
@@ -832,25 +791,24 @@ c
 c
 c     Analyze convergence by forming P
 c
-         d = 0.0d0
-         dmax = 0.0d0
-         do ss = 1+ga_nodeid(), nloc, ga_nnodes()
-            s = iloc(ss)
-            call ga_get(g_cibocc, 1, mnbf, s, s, c(1,1), 1)
-            qs = 0.0d0
-            do a = 1, natoms
-               if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &              call errquit(pname//': basis ', 1, BASIS_ERR)
-               qas  = 0.0d0
-               do u = bflo, bfhi
-                  qas  = qas  + c(u,1)*c(u,1)
-               end do
-               qs = qs + qas**2
+        d = 0.0d0
+        dmax = 0.0d0
+        do s = 1+ga_nodeid(), nloc, ga_nnodes()
+          call ga_get(g_c, 1, mnbf, s, s, c(1,1), 1)
+          qs = 0.0d0
+          do a = 1, natoms
+            if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
+     &        call errquit(pname//': basis ', 1, BASIS_ERR)
+            qas  = 0.0d0
+            do u = bflo, bfhi
+              qas  = qas  + c(u,1)*c(u,1)
             end do
-*            write(luout,*) ' ds ', s, 1.0d0/qs
-            dmax = max(dmax, 1.0d0/qs)
-            d = d + 1.0d0/qs
-         end do
+            qs = qs + qas**2
+          end do
+*         write(luout,*) ' ds ', s, 1.0d0/qs
+          dmax = max(dmax, 1.0d0/qs)
+          d = d + 1.0d0/qs
+        end do
 c
 #ifdef NWCHEM_USE_GOP_ABSMAX
          call ga_dgop(1, gamma_max, 1, 'absmax')
@@ -861,84 +819,77 @@ c
          call ga_dgop(1, gamma_max, 1, 'max')
          call ga_dgop(1, dmax, 1, 'max')
 #endif
-         call ga_dgop(2, d , 1, '+')
+        call ga_dgop(2, d , 1, '+')
 c
-         if (ga_nodeid() .eq. 0) then
-            write(luout,1) iter, dmax, d/dble(nloc), gamma_max
- 1          format(10x, i5, 2f15.10, 1p,d12.2,d12.2)
-            call util_flush(luout)
-         end if
-         call ga_sync
+        if (ga_nodeid() .eq. 0) then
+          write(luout,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)')
+     &      iter, dmax, d/dble(nloc), gamma_max
+          call util_flush(luout)
+        end if
+        call ga_sync
+
+        if (iter.gt.1 .and. gamma_max.lt.tol) goto 1000
+        gamma_max = 0.0d0
+
+c       Loop over pairs with as much parallelism as possible
+
+        neven = nloc + mod(nloc,2)
+        do set = 1, neven-1
+          do pair = 1+ga_nodeid(), neven/2, ga_nnodes()
+            call localize_pairs(neven, set, pair, s, t)
+            if (t .le. nloc) then
+
+              call ga_get(g_c, 1, mnbf, s, s, c(1,1), 1)
+              call ga_get(g_c, 1, mnbf, t, t, c(1,2), 1)
 c
-**         if (abs(d-dprev)/dble(nloc) .lt. tol) goto 1000
-**         dprev = d
-         if (iter.gt.1 .and. gamma_max.lt.tol) goto 1000
-         gamma_max = 0.0d0
+c             Form rotation information
 c
-c     Loop over pairs with as much parallelism as possible
+              ast = 0.0d0
+              bst = 0.0d0
+              do a = 1, natoms
+                if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
+     &            call errquit(pname//': basis ', 2,
+     &            BASIS_ERR)
 c
-         neven = nloc + mod(nloc,2)
-         do set = 1, neven-1
-            do pair = 1+ga_nodeid(), neven/2, ga_nnodes()
-               call localize_pairs(neven, set, pair, ss, tt)
-               if (tt .le. nloc) then
-                  s = iloc(ss)
-                  t = iloc(tt)
-*                  write(luout,*) nloc, neven, set, pair, ss, tt, s, t
-                  call ga_get(g_cibocc, 1, mnbf, s, s, c(1,1), 1)
-                  call ga_get(g_cibocc, 1, mnbf, t, t, c(1,2), 1)
-c     
-c     Form rotation information
-c     
-                  ast = 0.0d0
-                  bst = 0.0d0
-                  do a = 1, natoms
-                     if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &                    call errquit(pname//': basis ', 2,
-     &                BASIS_ERR)
-c     
-                     qast = 0.0d0
-                     qas  = 0.0d0
-                     qat  = 0.0d0
-                     do u = bflo, bfhi
-                        qast = qast + c(u,2)*c(u,1) + c(u,1)*c(u,2)
-                        qas  = qas  + c(u,1)*c(u,1)
-                        qat  = qat  + c(u,2)*c(u,2)
-                     end do
-                     qast = qast * 0.5d0
-c     
-c                    ast = ast + qast**2 - 0.25d0*(qas - qat)**2
-c                    bst = bst + qast*(qas - qat)
-                     tmp = -1.0d0*(qas**4 + qat**4)
-                     tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2)
-                     tmp = tmp + qas**3 * qat + qas * qat**3
-                     ast = ast + 0.25d0*tmp
-                     tmp = 4.0d0 * qast*(qas**3 - qat**3)
-                     bst = bst + 0.25d0*tmp
-                  end do
-c     
-                  gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2))
-                  gamma = sign(gamma,bst)
-                  gamma_max = max(gamma_max, abs(gamma))
-*                  if (iter .eq. 1 .and. abs(gamma).lt.0.01d0) then
-*                     gamma = (util_random(0)-0.5d0)*3.14d0
-*                  endif
-c     
-                  if (abs(gamma) .gt. gamma_tol) then
-                     nrot = nrot + 1
-                     cosg = cos(gamma)
-                     sing = sin(gamma)
-c     
-c     Do the rotation of C 
-c     
-                     call drot(mnbf, c(1,1), 1, c(1,2), 1, cosg, sing)
-                     call ga_put(g_cibocc, 1, mnbf, s, s, c(1,1), 1)
-                     call ga_put(g_cibocc, 1, mnbf, t, t, c(1,2), 1)
-                  end if
-               end if
-            end do
-            call ga_sync
-         end do
+                qast = 0.0d0
+                qas  = 0.0d0
+                qat  = 0.0d0
+                do u = bflo, bfhi
+                  qast = qast + c(u,2)*c(u,1) + c(u,1)*c(u,2)
+                  qas  = qas  + c(u,1)*c(u,1)
+                  qat  = qat  + c(u,2)*c(u,2)
+                end do
+                qast = qast * 0.5d0
+c
+c               ast = ast + qast**2 - 0.25d0*(qas - qat)**2
+c               bst = bst + qast*(qas - qat)
+                tmp = -1.0d0*(qas**4 + qat**4)
+                tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2)
+                tmp = tmp + qas**3 * qat + qas * qat**3
+                ast = ast + 0.25d0*tmp
+                tmp = 4.0d0 * qast*(qas**3 - qat**3)
+                bst = bst + 0.25d0*tmp
+              end do
+c
+              gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2))
+              gamma = sign(gamma,bst)
+              gamma_max = max(gamma_max, abs(gamma))
+
+              if (abs(gamma) .gt. gamma_tol) then
+                nrot = nrot + 1
+                cosg = cos(gamma)
+                sing = sin(gamma)
+c
+c               Do the rotation of C
+c
+                call drot(mnbf, c(1,1), 1, c(1,2), 1, cosg, sing)
+                call ga_put(g_c, 1, mnbf, s, s, c(1,1), 1)
+                call ga_put(g_c, 1, mnbf, t, t, c(1,2), 1)
+              end if
+            end if
+          end do
+          call ga_sync
+        end do
       end do
 c
  1000 continue
@@ -947,178 +898,29 @@ c
 c     the MOs in the orthonormal IAO basis must form an orthogonal
 c     matrix. test that after localization
 
-      if (.not. ga_create(MT_DBL, nloc, nloc , 'loc:tmp1',
-     &  mnbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+      if (.not. ga_create(MT_DBL, nloc, nloc , 'ibo:tmp',
+     &  mnbf, 0, g_tmp)) call errquit(pname//': tmp',0, GA_ERR)
 
-      call ga_dgemm('t', 'n', nloc, nloc, mnbf, 
-     &  1.0d0, g_cibocc, g_cibocc, 0.0d0, g_tmp1)
+      call ga_dgemm('t', 'n', nloc, nloc, mnbf,
+     &  1.0d0, g_c, g_c, 0.0d0, g_tmp)
 
-      call ga_add_todiag(g_tmp1, -1.0d0)
+      call ga_add_todiag(g_tmp, -1.0d0)
 
-      call ga_maxelt(g_tmp1, tmp)
+      call ga_maxelt(g_tmp, tmp)
       if (master) then
-        write(luout,'(/1x,a,1x,f18.12)')
-     &    'IBO loc: largest element of C(MO, trans) C(MO) -1: ',
+        write(luout,'(/1x,a,1x,f18.8)')
+     &    'IBO loc: largest element in C(MO,T) C(MO) -1: ',
      &    tmp
         write(luout,'(1x,a)')
-     &    'should be zero, for LMOs in the IAO basis'
+     &    'should be zero, for IBOs in the IAO basis'
       end if
 
-c     Following steps:
-      
-c     1. while we have array g_tmp1 allocated, also calculate the
-c     localization transform. The starting MOs were saved in g_tmp2 in
-c     the IAO basis
+      if (.not. ga_destroy(g_tmp))
+     &  call errquit(pname//': ga_destroy failed g_tmp',0, GA_ERR)
 
-c     2. calculate LMO energies and order the LMO set by energy
+      return
+      end
 
-c     3.  save the localization transform to a file, instead of
-c     generating it again in the calling routine and saving it from
-c     there
-
-c     4. We then transform the CMOs to re-ordered LMOs in the
-c     AO basis and store the transformed MOs back in g_c      
-
-
-c     CMOs(iao, trans) * LMOs(iao) = localization transform -> g_tmp1
-      call ga_dgemm('t', 'n', nloc, nloc, mnbf, 
-     &  1.0d0, g_tmp2, g_cibocc, 0.0d0, g_tmp1)
-
-      if (.not. ga_destroy(g_tmp2))
-     &  call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR)
-
-c     transform MO energies. We assume that the first nloc MOs were
-c     localized, and that the Fock matrix was diagonal in the basis of
-c     input MOs. We also assume (this is tested upon entry) that
-c     nloc is smaller than the column sizes of arays eval, c(:,1:2)
-c     so we don't segfault when using c(:,:) as temp memory
-
-      do jmo = 1,nloc
-        call ga_get(g_tmp1, 1, nloc, jmo, jmo, c(1,1), 1)
-        tmp = 0.0d0
-        do imo = 1,nloc
-          tmp = tmp + eval(imo) * c(imo,1)**2
-        end do ! jmo
-        c(jmo,2) = tmp ! temp storage for transformed MO energies
-      end do ! imo
-      do imo = 1,nloc
-        eval(imo) = c(imo,2)
-      end do
-      
-c     sort LMOs by energy. We'll have to do this on the master node, or
-c     otherwise avoid having multiple nodes working on the same data
-
-      if (master) then
-      do imo = 1,nloc -1
-        minval = eval(imo)
-c       find lowest eval(kmo) below eval(imo)
-        kmo = 0
-        do jmo = imo+1, nloc
-          if (eval(jmo).lt.minval) then
-            kmo = jmo
-            minval = eval(jmo)
-          end if
-        end do
-c       if kmo > 0 we swap imo and jmo
-        if (kmo.ne.0) then
-          if (debug.and.master) write(luout,*) 'swap ',imo,kmo
-c         swap eigenvalues
-          swap = eval(imo)
-          eval(imo) = eval(kmo)
-          eval(kmo) = swap
-c         swap columns of LMO transformation
-          call ga_get(g_tmp1, 1, nloc, imo, imo, c(1,1), 1)
-          call ga_get(g_tmp1, 1, nloc, kmo, kmo, c(1,2), 1)
-          call ga_put(g_tmp1, 1, nloc, imo, imo, c(1,2), 1)
-          call ga_put(g_tmp1, 1, nloc, kmo, kmo, c(1,1), 1)
-c         swap LMOs in IAO basis, for the analysis below
-          call ga_get(g_cibocc, 1, mnbf, imo, imo, c(1,1), 1)
-          call ga_get(g_cibocc, 1, mnbf, kmo, kmo, c(1,2), 1)
-          call ga_put(g_cibocc, 1, mnbf, imo, imo, c(1,2), 1)
-          call ga_put(g_cibocc, 1, mnbf, kmo, kmo, c(1,1), 1)          
-        end if
-      end do
-      end if ! master
-
-      call ga_sync
-
-c     write transformation to scratch file
-      
-      call util_file_name('lmotrans',.true.,.true.,lmotrans)
-      if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit
-     &  (pname//': could not write lmotrans',0, DISK_ERR)
-
-      if (debug.and.master) write (luout,*)
-     &  pname//': lmos reordered and lmotrans written'
-
-c     transform CMOs to re-ordered LMOs
-      
-      if (.not. ga_create(MT_DBL, nbf, nloc , 'loc:tmp2',
-     &  nbf, 0, g_tmp2)) call errquit(pname//': tmp2',0, GA_ERR)      
-
-      call ga_dgemm('n', 'n', nbf, nloc, nloc, 
-     &  1.0d0, g_c, g_tmp1, 0.0d0, g_tmp2)
-
-      call ga_copy(g_tmp2, g_c)
-
-      if (debug.and.master) write (luout,*) pname//': g_c now has LMOs'
-
-      if (.not. ga_destroy(g_tmp1))
-     &  call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
-
-      if (.not. ga_destroy(g_tmp2))
-     &  call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR)
-
-c     Analyze localization of each MO:
-c     per LMO, a list of atomic populations is printed
-c     in decreasing magnitude, with the polulations in parentheses
-
-      if (master) then
-         write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals'
-         do ss = 1, nloc
-            s = iloc(ss)
-            call ga_get(g_cibocc,  1, mnbf, s, s, c(1,1), 1)
-            nlist = 0
-            do a = 1, natoms
-               if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &              call errquit('localized: basis ', 3,
-     &          BASIS_ERR)
-               qas  = 0.0d0
-               do u = bflo, bfhi
-                  qas  = qas  + c(u,1)*c(u,1)
-               end do
-               if (abs(qas) .gt. 0.01d0) then
-                  nlist = nlist + 1
-                  list(nlist) = a
-                  pop(nlist) = qas
-               end if
-            end do
-            do u = 1, nlist
-               do t = 1, u-1
-                  if (abs(pop(t)).lt.abs(pop(u))) then
-                     tmp = pop(u)
-                     pop(u) = pop(t)
-                     pop(t) = tmp
-                     tt = list(u)
-                     list(u) = list(t)
-                     list(t) = tt
-                  end if
-               end do
-            end do
-            write(luout,77) s, eval(s),
-     &        occ(s),(list(a), pop(a), a=1,nlist)
- 77         format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')'))
-          end do
-          write(luout,*)
-         call util_flush(luout)
-       end if
-
-       if (.not. ga_destroy(g_cibocc))
-     &   call errquit(pname//': ga_destroy failed g_cibocc',0, GA_ERR)
-
-      if (debug.and.master) write(luout,*) 'leaving '//pname
-
-      end      
 c
 c     =================================================================
 c      
diff --git a/src/ddscf/movecs_pr_anal.F b/src/ddscf/movecs_pr_anal.F
index a3e6488b3a..4408a14354 100644
--- a/src/ddscf/movecs_pr_anal.F
+++ b/src/ddscf/movecs_pr_anal.F
@@ -249,7 +249,8 @@ c
 c     create a global array to store x, y, z and x^2, y^2, z^2 for each AO
 c
       if (.not. ga_create(mt_dbl, 6*nbf, nbf, 'GXLM',
-     $     32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
+c     $     32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
+     $     nbf,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
      &       GA_ERR)
 c
 c     compute dipoles and quadrupole components for each AO
@@ -301,6 +302,7 @@ c
 #include "geom.fh"
 #include "stdio.fh"
 #include "util_params.fh"
+#include "util.fh"
 c     
       integer basis             ! [input] basis 
       double precision center(3) ! [input] the expansion center
@@ -318,6 +320,9 @@ c
       integer ilo, ihi, jlo, jhi, idim, jdim, ind, i, j, l, ioff
       integer l_scr, k_scr, l_mp, k_mp
       integer lmax              ! Maximum value of L = 2
+      integer clo, chi, rlo, rhi
+      integer type, dim1, dim2
+      logical doloop, oprint
 c
       if (.not. bas_geom(basis, geom)) call errquit
      $     ('multipole: bad basis', 0, BASIS_ERR)
@@ -349,11 +354,30 @@ c
      &     call errquit('xlm_pole: cannot allocate scratch', maxscr,
      &       MA_ERR)
 c     
+      call ga_distribution(g_xlm,
+     .     ga_nodeid(), rlo, rhi, clo, chi)
+      doloop=.not.(rlo.eq.0.and.rhi.eq.-1.and.clo.eq.0.and.chi.eq.-1)
+      call ga_inquire(g_xlm, type, dim1, dim2)
+      oprint=(ga_nodeid() .eq. 0 .and. 
+     $     util_print('debug_xlm_make', print_debug))
+      if(oprint) then
+         write(luout,*) ' dim1 dim2 ',dim1,dim2
+         write(luout,*) ' rlo rhi ',rlo,rhi
+         write(luout,*) ' clo chi ',clo,chi
+      endif
       call ga_zero(g_xlm)
+       nproc=0
+       if(doloop) nproc=1
+       call ga_igop(65536,nproc,1,'+')
+       if(oprint) then
+          write(luout,*) ' using ',nproc,
+     C      ' nodes out of ',ga_nnodes()
+          call util_flush(6)
+       endif
 c
+      if (doloop) then
       ijshell = -1
       me = ga_nodeid()
-      nproc = ga_nnodes()
       do ishell = 1, nshell
          if (.not. bas_cn2bfr(basis, ishell, ilo, ihi)) call errquit
      &        ('xlm_pole: bas_cn2bfr failed for basis', basis,
@@ -429,6 +453,7 @@ c
          end do
       end do
 c
+      endif
       call ga_sync
 c
 c      write(LuOut,*) ' THE AO MPOLES '
diff --git a/src/esp/esp_plt.F b/src/esp/esp_plt.F
index d7ea6d3ae6..ed116507a7 100644
--- a/src/esp/esp_plt.F
+++ b/src/esp/esp_plt.F
@@ -8,7 +8,9 @@ c
 #include "esp_common.fh"
 #include "global.fh"
 #include "msgids.fh"
+#include "geom.fh"
 #include "util.fh"
+#include "errquit.fh"
 c
       real*8 x(3,natoms),q(ndim,4)
       real*8 g(*)
@@ -83,6 +85,7 @@ c
 c
       call util_file_name('xyz',.false.,.false.,xyzfil)
       open(unit=lfnxyz,file=xyzfil,form='formatted',status='unknown')
+#if 0      
       write(lfnxyz,2000) natoms
  2000 format('* Coordinates in XYZ format',/,i5)
       do 5 i=1,natoms
@@ -90,6 +93,11 @@ c
      + (10.0d0*cau2nm*x(j,i),j=1,3),q(i,4)
  2001 format(a,t3,4f12.6)
     5 continue
+#else
+      if(.not.geom_print_xyz(igeom, lfnxyz))
+     A     call errquit(' failed geom_print_xyz',
+     E     0, GEOM_ERR)
+#endif      
       close(lfnxyz)
       endif
 c
diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
index 8ae6e46712..35c7d463d7 100644
--- a/src/geom/GNUmakefile
+++ b/src/geom/GNUmakefile
@@ -38,7 +38,7 @@ include ../config/makelib.h
             FOPTIMIZE += -O0
     endif
   endif
-  ifeq ($(FC),ifort)
+  ifeq ($(_FC),ifort)
             FOPTIONS += -save
   endif
   ifeq ($(_FC),xlf)
diff --git a/src/gwmol/GNUmakefile b/src/gwmol/GNUmakefile
index fd25d8c28e..fcb8630cfe 100644
--- a/src/gwmol/GNUmakefile
+++ b/src/gwmol/GNUmakefile
@@ -16,12 +16,14 @@ OBJ_OPTIMIZE = gw_ri_init.o gw_invdiag.o gw_tools.o \
 	       gw_analytic_addrpa.o gw_analytic_ovscale.o \
                gw_analytic_rpa.o gw_analytic_scalxpy.o \
                gw_analytic_sigmac_graph.o \
-	       gw_minres.o cs_minres_qlp.o \
+	       gw_minres.o  \
 	       gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o \
 	       gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o \
 	       gw_cdgw_buildrn_minres.o
 
-
+ifdef GWCMPLX
+OBJ_OPTIMIZE += cs_minres_qlp.o
+endif
 LIBRARY = libgwmol.a
 
 HEADERS = ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh 
diff --git a/src/gwmol/gw_analytic_addrpa.F b/src/gwmol/gw_analytic_addrpa.F
index c36e9a3c4b..67e8fa9929 100644
--- a/src/gwmol/gw_analytic_addrpa.F
+++ b/src/gwmol/gw_analytic_addrpa.F
@@ -1,3 +1,4 @@
+#include "gw_simd.fh"
       subroutine gw_analytic_addrpa(rpa,eia,mynpoles,lpole)
 c
 c     Adds squared eigenvalue differences to diagonal of
@@ -13,12 +14,11 @@ c     Equation (32), (34).
       double precision,intent(out) :: rpa(mynpoles,*)
 
       integer ipole
-
-!$omp parallel do simd
+!$omp parallel do MYSIMD
       do ipole=lpole,lpole+mynpoles-1
         rpa(ipole-lpole+1,ipole) = rpa(ipole-lpole+1,ipole) +
      $                             eia(ipole-lpole+1)**2   
       enddo
-!$omp end parallel do simd
+!$omp end parallel do MYSIMD
 
       end subroutine
diff --git a/src/gwmol/gw_cdgw_buildiw.F b/src/gwmol/gw_cdgw_buildiw.F
index c639a3905f..02852f90bb 100644
--- a/src/gwmol/gw_cdgw_buildiw.F
+++ b/src/gwmol/gw_cdgw_buildiw.F
@@ -5,7 +5,7 @@
 #define ISOGW real(kind=c_double)
 #define GWTYP double precision
 #endif 
-
+#include "gw_simd.fh"
 #define USE_ALLOC 1
       subroutine gw_cdgw_buildiw(pars,eia,x,wgt,iw,iwidx,nmo,nri,ngl,
      $                           mynmo,maxpoles,maxqp,ipol)
@@ -176,7 +176,7 @@ c
         ! Precompute square brackets of Equation (39).
         !
         do isp=1,ipol
-!$omp      parallel do simd schedule(static)
+!$omp      parallel do MYSIMD schedule(static)
            do ipole=1,pars%mynpoles(isp)
 #ifdef GWCMPLX
              factor(ipole,isp) = sqrt(
@@ -187,7 +187,7 @@ c
      $            dsqrt(eia(ipole,isp)/(eia(ipole,isp)**2 + w2))
 #endif
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
         enddo
 
         !
diff --git a/src/gwmol/gw_cdgw_buildpi.F b/src/gwmol/gw_cdgw_buildpi.F
index 9e0ed87ad9..4905b73890 100644
--- a/src/gwmol/gw_cdgw_buildpi.F
+++ b/src/gwmol/gw_cdgw_buildpi.F
@@ -1,3 +1,4 @@
+#include "gw_simd.fh"
       subroutine gw_cdgw_buildpi(which,ovup,ovdw,pi,factor,ldpi,nri,
      $                           npoles,main,ipol,maxpoles)
 C
@@ -64,13 +65,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Scale ERIs with factor in square brackets of Equation (39)
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(1)
           do iri=1,nri
             ovup(iri,ipole) = ovup(iri,ipole)*factor(ipole,1)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
           !
           ! DSFRK is the RFP version of DSYRK
@@ -80,13 +81,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Back-transform ERIs, since we are going to need them again
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(1)
           do iri=1,nri
             ovup(iri,ipole) = ovup(iri,ipole)/factor(ipole,1)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
         endif
 
@@ -98,13 +99,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Scale ERIs with factor in square brackets of Equation (39)
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(2)
           do iri=1,nri
             ovdw(iri,ipole) = ovdw(iri,ipole)*factor(ipole,2)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
           !
           ! DSFRK is the RFP version of DSYRK
@@ -114,13 +115,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Back-transform ERIs, since we are going to need them again
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(2)
           do iri=1,nri
             ovdw(iri,ipole) = ovdw(iri,ipole)/factor(ipole,2)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
         endif
 
diff --git a/src/gwmol/gw_simd.fh b/src/gwmol/gw_simd.fh
new file mode 100644
index 0000000000..dadf7084ec
--- /dev/null
+++ b/src/gwmol/gw_simd.fh
@@ -0,0 +1,6 @@
+#if (__INTEL_COMPILER_BUILD_DATE>=20230302 && !defined(__INTEL_LLVM_COMPILER))
+#define MYSIMD
+#warning do simd disabled
+#else
+#define MYSIMD simd
+#endif
diff --git a/src/gwmol/gw_vxc.F b/src/gwmol/gw_vxc.F
index 229226dba8..e3e212cfaa 100644
--- a/src/gwmol/gw_vxc.F
+++ b/src/gwmol/gw_vxc.F
@@ -131,6 +131,8 @@ c
       if (.not.ma_push_get(mt_dbl,2*nbf_ao,'vxc temp',l_tmp,k_tmp))
      $  call errquit(pname//'failed to allocate temp',0,MA_ERR) 
       do isp=1,ipol
+        if (oskel)
+     $    call sym_symmetrize(geom, ao_bas_han, .false., g_vxc(isp))
         call ga_dgemm('n','n',nbf_ao,nmo,nbf_ao,1.0d0,g_vxc(isp),
      $                 pars%g_movecs(isp),0.0d0,g_dens(isp))
         do imo=1,nmo
diff --git a/src/hessian/analytic/oned_calc.F b/src/hessian/analytic/oned_calc.F
index d4498cfe29..e15de9e7bf 100644
--- a/src/hessian/analytic/oned_calc.F
+++ b/src/hessian/analytic/oned_calc.F
@@ -33,6 +33,9 @@ c
       logical status
       double precision qfac
 c
+      integer g_lo(3),g_hi(3),icadd
+      logical oned_getlohi
+      external oned_getlohi
       integer nxtask
       external nxtask
 cc AJL/Begin/SPIN ECPs
@@ -42,14 +45,20 @@ c
       nproc = ga_nnodes()
       task_size = 1
       ijatom = -1
-      next = nxtask(nproc,task_size)
+c      next = nxtask(nproc,task_size)
+      call nga_distribution(g_rhs,
+     .     ga_nodeid(), g_lo,g_hi)
+c     write(6,'(i4,"gadis",i4,3(i6,":",i6,","))') ga_nodeid(),g_rhs,
+c    .     g_lo(1),g_hi(1),
+c    .     g_lo(2),g_hi(2),
+c    .     g_lo(3),g_hi(3)
 c
       do 90 iat1 = 1, nat
         do 80 iat2 = 1, nat
 c       do 80 iat2 = 1, iat1
 
           ijatom = ijatom + 1
-          if ( ijatom .eq. next ) then
+c          if ( ijatom .eq. next ) then
 
             status = bas_ce2bfr(basis,iat1,iab1f,iab1l)
             status = bas_ce2bfr(basis,iat2,iab2f,iab2l)
@@ -102,12 +111,26 @@ c               write(6,*) 'integral buffer for ',idatom(1),
 c    *              idatom(2)
 c
                   ic = 1
+                  icadd = 0
                   do i = 1, 2
                   do icart1 = 1, 3 
                     lo(1) = (idatom(i)-1) * 3 + icart1
                     hi(1) = (idatom(i)-1) * 3 + icart1
 cedo                    call nga_acc(g_rhs, lo, hi, Ibuf(ic), ld, 1.0d0)
-                    call nga_put(g_rhs, lo, hi, Ibuf(ic), ld)
+c     check if I own this patch to do a local nga_put
+                    if(oned_getlohi(g_lo,g_hi,ld,
+     c                   if1,if2,
+     c                   lo,hi,
+     c                   icadd)) then
+
+c                          write(6,'(i4,"gaput",i4,"icadd",i4,
+c     F  3(i6,":",i6,","))') ga_nodeid(),g_rhs,
+c     .           icadd,
+c     .     lo(1),hi(1),
+c     .     lo(2),hi(2),
+c     .           lo(3),hi(3)
+                          call nga_put(g_rhs,lo,hi,Ibuf(ic+icadd),ld)
+                    endif
                     ic = ic + nint
                   enddo
                   enddo
@@ -135,7 +158,12 @@ c
                    lo(1) = atx
                    hi(1) = atx
 !                   call nga_acc(g_rhs, lo, hi, Ibuf(ic), ld, 1.0d0)
-                   call nga_put(g_rhs, lo, hi, Ibuf(ic), ld)
+                    if(oned_getlohi(g_lo,g_hi,ld,
+     c                   if1,if2,
+     c                   lo,hi,
+     c                   icadd)) then
+                       call nga_put(g_rhs, lo, hi, Ibuf(ic+icadd), ld)
+                       endif
                    ic = ic + nint
                  enddo
                 endif   ! doV and doT
@@ -144,12 +172,44 @@ c
  70         continue
  1010       continue
 
-            next = nxtask(nproc,task_size)
-          endif  ! if my task
+c            next = nxtask(nproc,task_size)
+c          endif  ! if my task
 
  80     continue
  90   continue
-      next = nxtask(-nproc,task_size)
+c     next = nxtask(-nproc,task_size)
+      call ga_sync()
+c      call ga_print(g_rhs)
 c
       return
       end
+      logical function oned_getlohi(g_lo,g_hi,ld,
+     c     if1,if2,
+     c     lo,hi,
+     c     icadd)
+      implicit none
+      integer g_lo(3),g_hi(3),ld(2) ! input
+      integer if1,if2               ! input
+      integer lo(3),hi(3)             ! input/output
+      integer icadd                   ! output
+      oned_getlohi=.false.
+      icadd=0
+      if((lo(1).ge.g_lo(1)).or.(hi(1).le.g_hi(1)).and.
+     I     (lo(2).ge.g_lo(2)).or.(hi(2).le.g_hi(2)).and.
+     I     (lo(3).ge.g_lo(3)).or.(hi(3).le.g_hi(3))) then
+         lo(1)=max(g_lo(1),lo(1))
+         hi(1)=min(g_hi(1),hi(1))
+         lo(2)=max(g_lo(2),lo(2))
+         icadd=lo(2)-if2
+         hi(2)=min(g_hi(2),hi(2))
+         lo(3)=max(g_lo(3),lo(3))
+         icadd=icadd+(lo(3)-if1)*ld(2)
+         hi(3)=min(g_hi(3),hi(3))
+         if((hi(1).ge.lo(1)).and.
+     I        (hi(2).ge.lo(2)).and.
+     I        (hi(3).ge.lo(3))) then
+            oned_getlohi=.true.
+         endif
+      endif
+      return
+      end
diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh
index 1020c47e6a..4afe690da0 100755
--- a/src/libext/elpa/build_elpa.sh
+++ b/src/libext/elpa/build_elpa.sh
@@ -1,28 +1,43 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-#SHORTVERSION=2020.11.001
-#ERSION=new_release_2020.11.001
-#SHORTVERSION=2021.05.002
-#VERSION=new_release_2021_05_002
-SHORTVERSION=2021.11.001
-VERSION=new_release_2021.11.001
-#https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2020.11.001/elpa-new_release_2020.11.001.tar.gz
+#SHORTVERSION=2021.11.001
+SHORTVERSION=2023.05.001
+VERSION=new_release_${SHORTVERSION}
 echo mpif90 is `which mpif90`
-export ARFLAGS=rU
 if [ -f  elpa-${VERSION}.tar.gz ]; then
     echo "using existing"  elpa-${VERSION}.tar.gz
 else
     rm -rf elpa*
-echo    curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+#    echo    curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+#    curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+    echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
     curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
 fi
 tar xzf elpa-${VERSION}.tar.gz
 ln -sf elpa-${VERSION} elpa
 cd elpa
+rm -f check_thread_affinity.patch
+wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch
+patch -p2 -s -N < check_thread_affinity.patch
+if [ ! -f  configure ]; then
+    sh ./autogen.sh
+fi
+export SRCDIR=`pwd`
+mkdir -p build
+cd build
 UNAME_S=$(uname -s)
+if [[ ${UNAME_S} == Linux ]]; then
+    export ARFLAGS=rU
+fi
+MYCFLAGS+=" -Wno-error=implicit-function-declaration "
+MYCFLAGS+=" -Wno-error=format "
 if [[ ${UNAME_S} == Darwin ]]; then
-    export FORTRAN_CPP=$(find  /usr/local/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*)
+    MYLINK+=" -Wl,-no_compact_unwind"
+if [[  -z "$HOMEBREW_PREFIX" ]]; then
+    HOMEBREW_PREFIX=/usr/local
+fi
+    export FORTRAN_CPP=$(find  "$HOMEBREW_PREFIX"/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*)
     if ! [ -x "$(command -v $FORTRAN_CPP)" ]; then
 	echo
 	echo cpp from gcc homebrew missing
@@ -31,7 +46,7 @@ if [[ ${UNAME_S} == Darwin ]]; then
 	exit 1
     else
 	echo FORTRAN_CPP is $FORTRAN_CPP
-    fi
+   fi
 fi
 if [[ "$FC" = "ftn"  ]] ; then
     MPIF90="ftn"
@@ -46,6 +61,7 @@ else
     else
 	MPIF90=mpif90
         MPICC=mpicc
+	MPICXX=mpicxx
 	#fix include path
 #	FCFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
 #	CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
@@ -68,64 +84,115 @@ fi
 if [[   -z "${CC}" ]]; then
     CC=cc
 fi
+if [[   -z "${CXX}" ]]; then
+    CXX=c++
+fi
 if [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
     GOTCLANG=1
 else
     GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
 fi
 if [[ ${GOTCLANG} == "1" ]] ; then
-#    if [[ ${UNAME_S} == Linux ]]; then
-#	export FORTRAN_CPP=/usr/bin/cpp
-#    fi
-    CFLAGS+=" -Wno-error=implicit-function-declaration "
+    if [[ ${UNAME_S} == Linux ]]; then
+	export FORTRAN_CPP=/usr/bin/cpp
+    fi
+    MYCFLAGS+=" -Wno-error=implicit-function-declaration "
 fi
 # check gfortran version for arg check
-GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
-if [[ ${GFORTRAN_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
+#GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
+FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
+CC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${CC})
+if [[ ${FC_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
     let GFOVERSIONGT7=$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)
     if [[ ${GFOVERSIONGT7} == 1 ]]; then
-	FCFLAGS+=' -std=legacy '
+	MYFCFLAGS+=' -std=legacy '
     fi
   sixty4_int+=" --disable-mpi-module "
 fi
 if [[ ${FC} == nvfortran ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
     sixty4_int+=" --disable-mpi-module "
-    FCFLAGS+=" -fPIC"
-    CFLAGS+=" -fPIC"
+    MYFCFLAGS+=" -fPIC"
+    MYCFLAGS+=" -fPIC"
 fi
 if [[ ${FC} == ifort ]] || [[ ${FC} == ifx ]] || [[ ${PE_ENV} == INTEL ]] ; then
-    FCFLAGS+=' -fpp'
-    FCFLAGS+=" -fPIC"
-    CFLAGS+=" -fPIC"
+#    MYFCFLAGS+=' -fpp'
+#    MYFCFLAGS+=" -fPIC"
+#    sixty4_int+=" --disable-mpi-module "
+#    MYCFLAGS+=" -fPIC"
     #force CC=gcc
-    export I_MPI_CC=gcc
     export I_MPI_FC=ifort
-    export CC=gcc
-    MYLINK+=" -fPIC"
+#    export I_MPI_CC=gcc
+#    export CC=gcc
+    export USE_MANUALCPP=1
+#    MYLINK+=" -fPIC"
+
+#    CPP="cpp -E"
 fi
+if [[ ! -z "$MKLROOT"   ]] ; then
+    if [[ ${BLAS_SIZE} == 8 ]]; then
+	SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/ilp64"
+    else
+	SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/lp64"
+    fi
+fi
+if [[  -z "$MPICH_FC"   ]] ; then
+    export MPICH_FC="$FC"
+fi
+echo MPICH_FC is "$MPICH_FC"
+if [[  -z "$MPICH_CC"   ]] ; then
+    export MPICH_CC="$CC"
+fi
+echo MPICH_CC is "$MPICH_CC"
+if [[  -z "$MPICH_CXX"   ]] ; then
+    export MPICH_CXX="$CXX"
+fi
+#Intel MPI
+if [[  -z "$I_MPI_F90"   ]] ; then
+    export I_MPI_F90="$FC"
+fi
+if [[  -z "$I_MPI_CC"   ]] ; then
+    export I_MPI_CC="$CC"
+fi
+if [[  -z "$I_MPI_CXX"   ]] ; then
+    export I_MPI_CXX="$CXX"
+fi
+echo I_MPI_F90 is "$I_MPI_F90"
 
 if [[  -z "${FORCETARGET}" ]]; then
 FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2  --disable-avx512  "
 fi #FORCETARGET
-if [[ "${USE_HWOPT}" == "1" ]] && [[ "${USE_HWOPT}" == "y" ]] &&[[ "${USE_HWOPT}" != "Y" ]] && [[ ${UNAME_S} == Linux ]]; then
+if [[ ${CC} == icx ]] ; then
+    MYCFLAGS+=" -xhost "
+fi
+if [[ "${USE_HWOPT}" != "0" ]] && [[ "${USE_HWOPT}" != "n" ]] && [[ "${USE_HWOPT}" != "N" ]] && [[ ${UNAME_S} == Linux ]]; then
 if [[ ${UNAME_S} == Linux ]]; then
-    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
-    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
+    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags | grep -v vmx\ flags |tail -n 1)
+    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |grep -v vmx\ flags | tail -n 1)
 elif [[ ${UNAME_S} == Darwin ]]; then
     CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features)
     CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
 fi
+echo examineHW0 CPUF ${CPU_FLAGS} ${CPU_FLAGS_2}
   GOTSSE2=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /sse2/   {print "Y"}')
    GOTAVX=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx/    {print "Y"}')
   GOTAVX2=$(echo ${CPU_FLAGS_2} | tr  'A-Z' 'a-z'| awk ' /avx2/   {print "Y"}')
 GOTAVX512=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}')
 GOTCLZERO=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /clzero/{print "Y"}')
-if [[ ${CC} == icc ]] ; then
-    CFLAGS+=" -xhost "
+if [[ ${CC} == icc ]] || [[ ${CC} == icx ]] ; then
+    MYCFLAGS+=" -xhost "
 elif [[ ${CC} == nvc ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
-    CFLAGS+=" -tp native"
-elif [[ ${CC} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then
-    CFLAGS+=" -mtune=native -march=native "
+    MYCFLAGS+=" -tp native"
+elif [[ ${CC_EXTRA} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then
+    MYCFLAGS+=" -mtune=native -march=native "
+fi    
+if [[ ${CC} == ifort ]] ; then
+    MYFCFLAGS+=" -O3 -xhost "
+elif [[ ${FC} == nvfortran ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
+    MYCFLAGS+=" -tp native"
+elif [[ ${FC_EXTRA} == gfortran ]] ; then
+    MYFCFLAGS+=" -O3 -g -mtune=native -march=native "
+#    MYFCFLAGS+=" -Wno-lto-type-mismatch "
+    MYLINK+=" -fno-lto "
 fi    
     if [[ "${GOTAVX}" == "Y" ]]; then
 	echo "using AVX instructions"
@@ -151,11 +218,6 @@ if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
     fi
 fi
 
-if [ ! -f  configure ]; then
-    sh ./autogen.sh
-fi    
-mkdir -p build
-cd build
 if [[ !  -z "${BUILD_SCALAPACK}" ]]; then
     MYLINK+=" -L${NWCHEM_TOP}/src/libext/lib -lnwc_scalapack"
 fi
@@ -171,25 +233,27 @@ fi
 if [[ !  -z "${BLASOPT}" ]]; then
     MYLINK+=" ${BLASOPT} "
 fi
-export CFLAGS
-export FCFLAGS
-echo FCFLAGS is $FCFLAGS
-echo CFLAGS is $CFLAGS
+echo MYFCFLAGS is $MYFCFLAGS
+echo MYCFLAGS is $MYCFLAGS
 echo 64ints is $sixty4_int
 echo MYLINK is "${MYLINK}"
-export SCALAPACK_FCFLAGS="${MYLINK}"
+echo FORCETARGET is "${FORCETARGET}"
 export SCALAPACK_LDFLAGS="${MYLINK}"
+export SCALAPACK_FCFLAGS+="${MYLINK}"
 export LIBS="${MYLINK}"
 export    FC=$MPIF90
 export CC=$MPICC
-../configure \
+ FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \
     $sixty4_int \
-  --disable-option-checking \
+  CFLAGS="$MYCFLAGS" \
+  FCFLAGS="$MYFCFLAGS" \
+  --enable-option-checking=fatal \
  --disable-dependency-tracking \
  --disable-shared --enable-static  \
  --disable-c-tests \
- ${FORCETARGET} \
+     ${FORCETARGET} \
 --prefix=${NWCHEM_TOP}/src/libext
+unset FORCETARGET
 unset LIBS
 unset FCFLAGS
 unset CFLAGS
@@ -197,14 +261,22 @@ unset SCALAPACK_FCFLAGS
 unset SCALAPACK_LDFLAGS
 echo mpif90 is `which mpif90`
 echo MPIF90 is "$MPIF90"
-    make V=1 -j1 FC=$MPIF90 CC=$MPICC -l0.0001
+if [[ "$USE_MANUALCPP" == 1 ]]; then
+    echo @@@@ MANUALCPP @@@
+    make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90"   -j4
+else
+    make  FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4
+fi
+
 if [[ "$?" != "0" ]]; then
     echo " "
     echo "Elpa compilation failed"
     echo " "
+    echo "****** config.log *****"
+    cat config.log
     exit 1
 fi
     make V=0   install
 
-ln -sf ${NWCHEM_TOP}/src/libext/lib/libelpa.a  ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
-ln -sf ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION}  ${NWCHEM_TOP}/src/libext/include/elpa
+cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a  ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
+cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION}  ${NWCHEM_TOP}/src/libext/include/elpa
diff --git a/src/libext/libext_utils/cmake.sh b/src/libext/libext_utils/cmake.sh
index 9909db4eb9..35870a5a65 100644
--- a/src/libext/libext_utils/cmake.sh
+++ b/src/libext/libext_utils/cmake.sh
@@ -8,15 +8,19 @@ get_cmake_release(){
     echo "Parameter #1 is $1"
     echo cmake_instdir is $cmake_instdir
     rm -f cmake-${CMAKE_VER}.tar.gz
-    if [[ ${UNAME_S} == "Linux" ]] && [[ ${CPU} == "x86_64" ||  ${CPU} == "aarch64" || ${CPU} == "i686" ]] ; then
-	cd $cmake_instdir
-	if [[ ${CPU} == "i686" ]] ; then
-	    CMAKE_CPU="x86_64"
+    if [[ ${UNAME_S} == "Linux" ]]; then
+	if [[ ${CPU} == "x86_64" ||  ${CPU} == "aarch64" || ${CPU} == "i686" ]] ; then
+	    cd $cmake_instdir
+	    if [[ ${CPU} == "i686" ]] ; then
+		CMAKE_CPU="x86_64"
+	    else
+		CMAKE_CPU=${CPU}
+	    fi
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	    CMAKE_URL=https://github.com/Kitware/CMake/releases/download/v${CMAKE_VER}/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}.tar.gz
 	else
-	    CMAKE_CPU=${CPU}
+	        get_cmake_master
 	fi
-	CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
-	CMAKE_URL=https://github.com/Kitware/CMake/releases/download/v${CMAKE_VER}/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}.tar.gz
     elif [[ ${UNAME_S} == "Darwin" ]] ; then
 	cd $cmake_instdir
 	CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake
@@ -29,7 +33,11 @@ get_cmake_release(){
     else
 	curl -L ${CMAKE_URL} -o cmake-${CMAKE_VER}.tar.gz
 	tar xzf cmake-${CMAKE_VER}.tar.gz
-	CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	if [[ ${UNAME_S} == "Darwin" ]] ; then
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake
+	else
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	fi
     fi
     cd $orgdir
 
diff --git a/src/libext/libxc/GNUmakefile b/src/libext/libxc/GNUmakefile
index 59045b817c..bbc23b91df 100644
--- a/src/libext/libxc/GNUmakefile
+++ b/src/libext/libxc/GNUmakefile
@@ -5,8 +5,8 @@
 
 include ../../config/makefile.h
 
-install/lib/libxc.a:
-	./build_libxc.sh 
+install/lib/libnwc_xc.a:
+	./build_libxc.sh $(LIBXC_VERSION)
 
 LIB_TARGETS += libxc
 
diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh
index d07ebf7406..63ea8fce04 100755
--- a/src/libext/libxc/build_libxc.sh
+++ b/src/libext/libxc/build_libxc.sh
@@ -7,14 +7,25 @@ check_tgz() {
     [ -f $1 ] && gunzip -t $1 > /dev/null && myexit=1
     echo $myexit
 }
-
-VERSION=5.2.2
+if [ $# -eq 0 ];  then
+    VERSION=6.1.0
+else
+    VERSION=$1
+fi
+VERSION_MAJOR=$(echo $VERSION | cut -d . -f 1)
+if [[ "$VERSION_MAJOR" -lt 4 ]]; then
+    echo
+    echo "LIBXC unsupported version " "$VERSION"
+    echo "please use 4.0.0 and later versions"
+    echo
+    exit  1
+fi
 TGZ=libxc-${VERSION}.tar.gz
 if [ `check_tgz $TGZ` == 1 ]; then
     echo "using existing $TGZ"
 else
     echo "downloading $TGZ"
-    curl -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ
+    curl -sS -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ
     if [ `check_tgz $TGZ` != 1 ]; then
 	rm -f libxc-${VERSION}.tar.gz
 	curl -L https://github.com/ElectronicStructureLibrary/libxc/archive/refs/tags/${VERSION}.tar.gz -o $TGZ
@@ -27,7 +38,8 @@ else
     fi
 fi
 
-tar -xzf libxc-${VERSION}.tar.gz
+mkdir -p libxc-${VERSION}
+tar -xzf libxc-${VERSION}.tar.gz -C libxc-${VERSION} --strip 1
 ln -sf libxc-${VERSION} libxc
 
 if [[  -z "${CC}" ]]; then
@@ -78,7 +90,7 @@ fi
 
 cd libxc
 # patch pk09 to avoid compiler  memory problems
-patch -p0 -N < ../pk09.patch
+#patch -p0 -N < ../pk09.patch
 mkdir -p build
 cd build
 if [[ -z "${NWCHEM_TOP}" ]]; then
@@ -100,10 +112,24 @@ else
     fcflags=" "
 fi
 rm -rf libxc/build
+if [[ "${USE_HWOPT}" == "n" ]]; then
+    enable_xhost_flag=OFF
+else
+    enable_xhost_flag=ON
+fi
+
 $CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \
 $CMAKE  -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \
+-DENABLE_XHOST="$enable_xhost_flag" \
+-DENABLE_FORTRAN03=ON \
 -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release ..
 
 make -j4 | tee make.log
 make install
+if [[ $(uname -s) == "Linux" ]]; then
+    strip --strip-debug ../../install/lib/libxc.a
+    strip --strip-debug ../../install/lib/libxcf03.a
+fi
+ln -sf  ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a
+ln -sf  ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a
 
diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 958d7b0bdd..e470b6b25b 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,23 +1,34 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-VERSION=0.3.21
+VERSION=0.3.23
 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
 BRANCH=develop
 if [ -f  OpenBLAS-${VERSION}.tar.gz ]; then
     echo "using existing"  OpenBLAS-${VERSION}.tar.gz
 else
     rm -rf OpenBLAS*
-    curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz
+    tries=1 ; until [ "$tries" -ge 6 ] ; do
+		  if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no.  $tries ; fi
+		  curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz ;
+		  # check tar.gz integrity
+		  gzip -t OpenBLAS-${VERSION}.tar.gz >&  /dev/null
+		  if [ $? -eq 0 ]; then break ;  fi
+		  tries=$((tries+1)) ;  done
 fi
+gzip -t OpenBLAS-${VERSION}.tar.gz >&  /dev/null
+if [ $? -ne 0 ]; then echo  "openBLAS tarball not ready"; rm -f OpenBLAS-${VERSION}.tar.gz; exit 1 ; fi
 tar xzf OpenBLAS-${VERSION}.tar.gz
 ln -sf OpenBLAS-${VERSION} OpenBLAS
 cd OpenBLAS
 # patch for apple clang -fopenmp
-patch -p0 -s -N < ../makesys.patch
+#patch -p0 -s -N < ../makesys.patch
 #patch -p0 -s -N < ../icc_avx512.patch
 # patch for pgi/nvfortran missing -march=armv8
 patch -p0 -s -N < ../arm64_fopt.patch
+#patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch
+patch -p0 -s -N < ../crayftn.patch
+patch -p0 -s -N < ../f_check.patch
 if [[  -z "${FORCETARGET}" ]]; then
 FORCETARGET=" "
 UNAME_S=$(uname -s)
@@ -27,7 +38,11 @@ if [[ ${UNAME_S} == Linux ]]; then
 elif [[ ${UNAME_S} == Darwin ]]; then
     CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features)
     if [[ "$arch" == "x86_64" ]]; then
-    CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
+#	CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
+	if [[ $(/usr/sbin/sysctl -n hw.optional.avx2_0) == 1 ]]; then
+	    echo got AVX2
+	    CPU_FLAGS_2="AVX2"
+	fi
     fi
 fi
   GOTSSE2=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /sse2/   {print "Y"}')
@@ -65,8 +80,22 @@ if [[ "${NWCHEM_TARGET}" == "LINUX" ]]; then
 else
   binary=64
 fi
-if [ -n "${USE_DYNAMIC_ARCH}" ]; then
-    FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1"
+if [[   -z "${CC}" ]]; then
+    CC=cc
+fi
+${CC} -dM -E - < /dev/null 2> /dev/null|grep __x86_64__ 
+let cross_comp=$?
+echo "cross_code $cross_comp"
+if [[ "$cross_comp" == 1 ]]; then
+    echo   "cross compiling "
+    HOSTCC=gcc
+else
+    if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then
+	if [[ "$arch" == "x86_64" ]]; then
+	    echo   "not cross compiling, therefore using DYNAMIC_ARCH "
+	    FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1"
+	fi
+    fi
 fi
 #cray ftn wrapper
 if [[ ${FC} == ftn ]]; then
@@ -96,20 +125,21 @@ if [[ ${FC} == ftn ]]; then
 #	echo ' '
 #	echo 'openblas installation not ready for crayftn '
 #	echo ' '
-	if ! [ -x "$(command -v gfortran)" ]; then
-	    echo " please load the gcc module (not prgenv)"
-	    echo " by executing"
-	    echo "     module load gcc "
-	    echo " "
-	    exit 1
-	fi
-	FC=gfortran
-	CCORG=${CC}
-	CC=clang
-	export PATH=/opt/cray/pe/cce/default/cce-clang/x86_64/bin:$PATH
-        FORCETARGET+=' FC=gfortran CC=clang '
+#	if ! [ -x "$(command -v gfortran)" ]; then
+#	    echo " please load the gcc module (not prgenv)"
+#	    echo " by executing"
+#	    echo "     module load gcc "
+#	    echo " "
+#	    exit 1
+#	fi
+#	FC=gfortran
+#	CCORG=${CC}
+#	CC=clang
+#	export PATH=/opt/cray/pe/cce/default/cce-clang/x86_64/bin:$PATH
+#        FORCETARGET+=' FC=gfortran CC=clang '
 #	exit 1
-#        exit 1
+	#        exit 1
+	_FC=crayftn
     fi
 fi
 if [[ -n ${FC} ]] &&  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then
@@ -119,6 +149,9 @@ if [[ -n ${FC} ]] &&  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} ==
 elif  [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]] || [[ "${FC}" == "amdflang" ]]; then
     FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -O1 -g -Kieee"
+elif  [[ "${_FC}" == "crayftn" ]] ; then
+#    FORCETARGET+=' F_COMPILER=FLANG '
+    LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
 elif  [[ -n ${FC} ]] && [[ "${FC}" == "pgf90" ]] || [[ "${FC}" == "nvfortran" ]]; then
     FORCETARGET+=' F_COMPILER=PGI '
   if  [[ "${FC}" == "nvfortran" ]]; then
@@ -136,13 +169,21 @@ elif  [[ -n ${FC} ]] && [[ "${FC}" == "ifort" ]] || [[ "${FC}" == "ifx" ]]; then
     LAPACK_FPFLAGS_VAL=" -fp-model source -O2 -g "
 else
 	#assuming gfortran
+    FORCETARGET+=' F_COMPILER=GFORTRAN '
     LAPACK_FPFLAGS_VAL=" "
         if [[ ${BLAS_SIZE} == 8 ]]; then
-	    LAPACK_FLAGS_VAL+=" -fdefault-integer-8"
-	fi
+           LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
+       fi
 fi
-if [[   -z "${CC}" ]]; then
-    CC=cc
+if  [[ -n ${CC} ]] && [[ "${CC}" == "amdclang" ]]; then
+    let VERSIONEQ15=$(expr `${CC} -dM -E - < /dev/null 2> /dev/null|egrep 15|grep __clang_major__ |cut  -d ' ' -f 3 ` \= 15)
+    if [[ ${VERSIONEQ15} == 1 ]]; then
+       echo "amdclang 15 buggy. reduced optimization to O1"
+       FORCETARGET+=' COMMON_OPT=-O1'
+    fi
+fi
+if [[   -z "${FC}" ]]; then
+    FC=gfortran
 fi
 if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
     let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5)
@@ -179,6 +220,13 @@ else
     THREADOPT="1"
     MYNTS="128"
 fi
+# cross compilation
+GOTMINGW64=$("$CC" -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21)
+if [[ "${GOTMINGW64}" == "1" ]]; then
+    FORCETARGET+=HOSTCC=\"gcc\"
+    THREADOPT="0"
+    MYNTS="1"
+fi
 
 #we want openblas to use pthreads and not openmp.
 #but NWChem and OpenBLAS both use USE_OPENMP
@@ -187,18 +235,30 @@ if [[  ! -z "${USE_OPENMP}" ]]; then
     unset USE_OPENMP
     NWCHEM_USE_OPENMP=1
 fi
-echo make $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib -j4
+GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
+MYMAKE=make
+MAKEJ=" -j3 "
+if [[  "${GOTFREEBSD}" == 1 ]]; then
+MAKEJ=" "
+MYMAKE=gmake
+fi
+echo FC is $FC
+echo CC is $CC
+echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib $MAKEJ
 echo
 echo OpenBLAS compilation in progress
 echo output redirected to libext/openblas/OpenBLAS/openblas.log
 echo
 if [[ ${_FC} == xlf ]]; then
- make FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log
+ $MYMAKE FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
 else
- make $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log
+ $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
 fi
 if [[ "$?" != "0" ]]; then
-    tail -500 openblas.log
+    echo error code '$?'
+    ls -l openblas.log
+    head -n 120 openblas.log
+    tail -n 500 openblas.log
     echo " "
     echo "OpenBLAS compilation failed"
     echo " "
@@ -206,6 +266,18 @@ if [[ "$?" != "0" ]]; then
 fi
 
 mkdir -p ../../lib
+if  [[ "${_FC}" == "crayftn" ]] ; then
+    cd lapack-netlib/SRC; ar rUv ../../libopenblas*-*.a la_constants.o  ;cd ../..
+fi
+if [[ $(uname -s) == "Linux" ]]; then
+    if [ -x "$(command -v xx-info)" ]; then
+	MYSTRIP=$(xx-info)-strip
+    else
+	MYSTRIP=strip
+    fi
+    echo MYSTRIP is $MYSTRIP
+    $MYSTRIP --strip-debug libopenblas*-*.a
+fi
 cp libopenblas.a ../../lib/libnwc_openblas.a
 #make PREFIX=. install
 if [[  ! -z "${NWCHEM_USE_OPENMP}" ]]; then
diff --git a/src/libext/openblas/crayftn.patch b/src/libext/openblas/crayftn.patch
new file mode 100644
index 0000000000..9422ed7df7
--- /dev/null
+++ b/src/libext/openblas/crayftn.patch
@@ -0,0 +1,10 @@
+--- Makefile.system.org	2023-07-26 19:26:30.000000000 -0700
++++ Makefile.system	2023-07-26 19:26:54.000000000 -0700
+@@ -1323,6 +1323,7 @@
+ ifeq ($(F_COMPILER), CRAY)
+ CCOMMON_OPT += -DF_INTERFACE_INTEL
+ FCOMMON_OPT += -hnopattern
++FCOMMON_OPT += -ef
+ ifdef INTERFACE64
+ ifneq ($(INTERFACE64), 0)
+ FCOMMON_OPT += -s integer64
diff --git a/src/libext/openblas/f_check.patch b/src/libext/openblas/f_check.patch
new file mode 100644
index 0000000000..bb88c2d208
--- /dev/null
+++ b/src/libext/openblas/f_check.patch
@@ -0,0 +1,23 @@
+--- f_check.org	2023-04-01 13:18:01.000000000 -0700
++++ f_check	2023-07-31 10:40:07.437900567 -0700
+@@ -90,9 +90,8 @@
+ 
+                 v="${data#*GCC: *\) }"
+                 v="${v%%\"*}"
+-
+                 major="${v%%.*}"
+-
++		major=$(echo $major | cut -d " " -f 1 | sed 's/-win32//')
+                 if [ "$major" -ge 4 ]; then
+                     vendor=GFORTRAN
+                     openmp='-fopenmp'
+--- c_check.org	2023-07-31 11:38:45.649079370 -0700
++++ c_check	2023-07-31 11:39:02.001165470 -0700
+@@ -279,6 +279,7 @@
+         no_avx2=0
+         oldgcc=0
+         data=`$compiler_name -dumpversion`
++        data=$(echo $data | cut -d " " -f 1 | sed 's/-win32//')
+         case "$data" in *.*.*)
+             data="${data%.*}"
+         esac
diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
index d9f17c196b..4fac80b3a1 100755
--- a/src/libext/scalapack/build_scalapa.sh
+++ b/src/libext/scalapack/build_scalapa.sh
@@ -16,7 +16,9 @@ else
 	exit 1
     else
 	MPIF90="mpif90"
-        MPICC=mpicc
+	if [[ -z "${MPICC}" ]]; then
+            MPICC=mpicc
+	fi
     fi
 fi
 fi
@@ -28,9 +30,22 @@ if [[  -z "${NWCHEM_TOP}" ]]; then
     dir2=$(dirname "$dir3")
     NWCHEM_TOP=$(dirname "$dir2")
 fi
+# take care of xcode 15 quirks
+source ${NWCHEM_TOP}/src/config/fix_xcode15.sh
+
 if [[ ! -z "${BUILD_MPICH}" ]]; then
     export PATH=${NWCHEM_TOP}/src/libext/bin:$PATH
-    export LDFLAGS=`pkg-config --libs-only-L hwloc`
+    if [ -x "$(command -v pkg-config1)" ]; then
+        export LDFLAGS=`pkg-config --libs-only-L hwloc`
+    else
+	if [ -x "$(command -v brew)" ]; then
+	    export LDFLAGS=-L`brew --prefix`/lib/
+	else
+	    echo 'WARNING: cannot guess the location of the hwloc library'
+#	    exit 1
+	fi
+    fi
+    echo LDFLAGS for hwloc is $LDFLAGS
 fi
 if [[ "$FC" = "ftn"  ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then
     get_cmake_master
@@ -55,7 +70,7 @@ fi
 CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1)
 CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2)
 echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN}
-if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ > 2) && (CMAKE_VER_MIN < 8))); then
+if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ > 2) && (CMAKE_VER_MIN < 99))); then
     cmake_instdir=../libext_utils
     get_cmake_release $cmake_instdir
     status=$?
@@ -110,7 +125,13 @@ if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then
 else
     echo "downloading"  "scalapack-$COMMIT.tar.gz"
     rm -f scalapack-$COMMIT.tar.gz
-    curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz
+    tries=1 ; until [ "$tries" -ge 6 ] ; do
+		  if [ "$tries" -gt 1 ]; then sleep 9; echo attempt no.  $tries ; fi
+		  curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.tar.gz -o scalapack-$COMMIT.tar.gz
+		  # check tar.gz integrity
+		  gzip -t scalapack-$COMMIT.tar.gz >&  /dev/null
+		  if [ $? -eq 0 ]; then break ;  fi
+		  tries=$((tries+1)) ;  done
 fi
 tar xzf scalapack-$COMMIT.tar.gz
 ln -sf scalapack-$COMMIT scalapack
@@ -150,11 +171,6 @@ fi
 #if [[ ! -z "$BUILD_SCALAPACK"   ]] ; then
 #    Fortran_FLAGS+=-I"$NWCHEM_TOP"/src/libext/include
 #fi
-#fix for clang 12 error in implicit-function-declaration
-GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
-if [[ ${GOTCLANG} == "1" ]] ; then
-    C_FLAGS=" -Wno-error=implicit-function-declaration "
-fi
 echo "SCALAPACK_SIZE" is $SCALAPACK_SIZE
 if [[ ${FC} == ftn ]]; then
     if [[ ${PE_ENV} == PGI ]]; then
@@ -189,11 +205,16 @@ if [[  -z "$MPICH_CC"   ]] ; then
     export MPICH_CC="$CC"
 fi
 echo MPICH_CC is "$MPICH_CC"
+echo $(mpicc -show)
 #Intel MPI
 if [[  -z "$I_MPI_F90"   ]] ; then
     export I_MPI_F90="$FC"
 fi
+if [[  -z "$I_MPI_CC"   ]] ; then
+    export I_MPI_CC="$CC"
+fi
 echo I_MPI_F90 is "$I_MPI_F90"
+echo I_MPI_CC is "$I_MPI_CC"
 if [[  -z "$PE_ENV"   ]] ; then
     #check if mpif90 and FC are consistent
     MPIF90_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh `${MPIF90} -show`)
@@ -206,6 +227,11 @@ if [[  -z "$PE_ENV"   ]] ; then
 	exit 1
     fi
 fi
+#fix for clang 12 error in implicit-function-declaration
+GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+if [[ ${GOTCLANG} == "1" ]] ; then
+    C_FLAGS=" -Wno-error=implicit-function-declaration "
+fi
 if [[  "$SCALAPACK_SIZE" == 8 ]] ; then
     if  [[ ${FC} == f95 ]] || [[ ${FC_EXTRA} == gfortran ]] ; then
     Fortran_FLAGS+=" -fdefault-integer-8 -w "
@@ -223,7 +249,7 @@ fi
 #cross-compilation: we set CDEFS
 #https://github.com/Reference-ScaLAPACK/scalapack/commit/1bdf63ec17bf8e827b8c5abd292f0e41bdc2f56e
 CMAKE_EXTRA=" "
-if  [[ ${FC} == frtpx ]] ; then
+if  [[ ${FC} == frtpx ]] ||  [ -x "$(command -v xx-info)" ]; then
     CMAKE_EXTRA="-DCDEFS=Add_"
 fi    
 #skip argument check for gfortran
@@ -242,6 +268,7 @@ if  [[ ${FC_EXTRA} == gfortran ]] || [[ ${FC} == f95 ]]; then
     if [[ "$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)" == 1 ]]; then
 	Fortran_FLAGS+=" -std=legacy "
     fi
+    LDFLAGS+=" -fno-lto "
 fi
 if [[ ${PE_ENV} == NVIDIA ]] || [[ ${FC} == nvfortran ]] ; then
   Fortran_FLAGS+=" -fPIC "
@@ -262,16 +289,17 @@ fi
 echo " $MPIF90 -show is " `$MPIF90 -show`
 echo LDFLAGS is $LDFLAGS
 if [[ ${FC} == nvfortran ]] ; then
-    echo compiling with CC="$MPICC"  FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS"  $CMAKE_EXTRA  -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS"
-    CC="$MPICC"  FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS" $CMAKE_EXTRA -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS"
+    echo compiling with CC="$MPICC"  FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS"  $CMAKE_EXTRA  -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS"
+    CC="$MPICC"  FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS" $CMAKE_EXTRA -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS"
 else
-    echo compiling with CC="$MPICC"  CFLAGS="$C_FLAGS" FC=$MPIF90 FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS"  $CMAKE_EXTRA
-    CC="$MPICC"  FC=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS" $CMAKE_EXTRA
+    echo compiling with CC="$MPICC"  CFLAGS="$C_FLAGS" FC=$MPIF90 FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS"  $CMAKE_EXTRA
+    CC="$MPICC"  FC=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS" $CMAKE_EXTRA
 fi
 if [[ "$?" != "0" ]]; then
     echo " "
     echo "cmake failed"
     echo " "
+    cat $(find . -name *log)
     exit 1
 fi
 make V=0 -j3 scalapack/fast
@@ -282,6 +310,15 @@ if [[ "$?" != "0" ]]; then
     exit 1
 fi
 mkdir -p ../../../lib
+if [[ $(uname -s) == "Linux" ]]; then
+    if [ -x "$(command -v xx-info)" ]; then
+	MYSTRIP=$(xx-info)-strip
+    else
+	MYSTRIP=strip
+    fi
+    echo MYSTRIP is $MYSTRIP
+    $MYSTRIP --strip-debug lib/libscalapack.a
+fi
 cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a
 if [[ "$KNL_SWAP" == "1" ]]; then
     module swap  craype-haswell craype-mic-knl
diff --git a/src/libext/tblite/build_tblite_cmake.sh b/src/libext/tblite/build_tblite_cmake.sh
index d20ff4bb74..bcc713a049 100755
--- a/src/libext/tblite/build_tblite_cmake.sh
+++ b/src/libext/tblite/build_tblite_cmake.sh
@@ -220,4 +220,14 @@ $CMAKE --install _build
 
 cd ..
 
+if [ ! -z "${CONDA_TOOLCHAIN_HOST}" ]; then
+    arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1)
+else
+    arch=$(uname -m)
+fi
+if [[ $(uname -s) == "Linux" ]]; then
+    if [[ "$arch" == "x86_64" ]]; then
+	strip --strip-debug ../lib/libtblite.a
+    fi
+fi
 ln -sf  ../lib/libtblite.a  ../lib/libnwc_tblite.a
diff --git a/src/mp2_grad/mp2_back_transform.F b/src/mp2_grad/mp2_back_transform.F
index 77d6cd2157..89d316b830 100644
--- a/src/mp2_grad/mp2_back_transform.F
+++ b/src/mp2_grad/mp2_back_transform.F
@@ -55,7 +55,8 @@ c
       integer l_c_t, k_c_t
       integer l_act, k_act, l_actsh, k_actsh
       integer twopdmunit
-      integer junk, ninseg, ierr, i, j, ish, ishlo, ishhi, shmax, tdim
+      integer junk(2), ninseg, ierr, i, j, ish, ishlo, ishhi, shmax,
+     t     tdim
       integer nsh, natoms, nactive, nblock
 c
       integer k_scr, l_scr, k_lab, l_lab, k_eri, l_eri, leneri, lenscr
@@ -482,10 +483,6 @@ c
          else
             call ga_copy(g_buf_trans,g_buf)
          endif
-cc      call ga_print(g_buf_trans)
-cc      call ga_print(g_buf)
-c               call ga_sync()
-c         call ga_mask_sync(.true.,.false.)
          call ga_sync()
 c     
 c     Now have locally (a,1:nbfpairlocal).  Loop thru local shell pairs
@@ -524,7 +521,6 @@ c
             ptr = ptr + count*(oseg_hi-oseg_lo+1)
          end do
 c     
-cedo         call ga_mask_sync(.true.,.false.)
          call ga_sync
 c     
       end do                    ! End of i
@@ -1158,27 +1154,12 @@ c     check for boundaries of buff()
                write(6,*) ga_nodeid(),' i_1.gt.ihi ',i_1,ihi
                call errquit(' mp2copybck: i boundary passed ',0,0)
             endif
-#if 0
-            call ga_get(g_a_trans,i_0,i_1,
-     A           jlo,jhi,buff(i_0,jlo),i_ld)
-#else
             call ga_get(g_a_trans,i_0,i_1,
      A           jlo,jhi,buff,i_ld)
             call ga_put(g_a, i_0, i_1, jlo, jhi, buff, i_ld)
-#endif
          enddo
       endif
 c     everybody needs to have the buffer filled
       call ga_sync()
-cold      if(dowork) call ga_put(g_a, ilo, ihi, jlo, jhi, buff, ihi-ilo+1)
-      call ga_sync()
-#if 0
-      call ga_sync()
-      tr=ga_ddot(g_a,g_a)
-      tr_tr=ga_ddot(g_a_trans,g_a_trans)
-      if(abs(tr-tr_tr).gt.1d-6)then
-         if(ga_nodeid().eq.0)write(6,*) 'tr ',tr,' tr_tr ',tr_tr
-      endif
-#endif
       return
       end
diff --git a/src/mp2_grad/mp2_energy.F b/src/mp2_grad/mp2_energy.F
index 309b0cfdf7..1156530570 100644
--- a/src/mp2_grad/mp2_energy.F
+++ b/src/mp2_grad/mp2_energy.F
@@ -717,6 +717,10 @@ c
             endif
          endif
          call pstat_on(ps_laifock)
+         if (doprint) then
+            write(6,111) ' Start laifock', util_wallsec()
+            call util_flush(6)
+         end if
          call mp2_lai_fock_uhf_prepar(
      $        g_p_ab_a,g_p_ab_b,g_p_ij_a,g_p_ij_b,
      $        noa,nob,nva,nvb,g_tmpa, g_tmpb,nmo)
@@ -725,6 +729,10 @@ c
      $        noa,nob,nva,nvb,g_lai_a,g_lai_b,rtdb,tol2e_fock)
          call mp2_lai_fock_uhf_tidy(g_tmpa, g_tmpb)
          call pstat_off(ps_laifock)
+         if (doprint) then
+            write(6,111) ' Done laifock', util_wallsec()
+            call util_flush(6)
+         end if
 c
          if (omatrix) then
             call ga_print(g_lai_a)
@@ -782,11 +790,20 @@ c
          if(.not.ga_create(mt_dbl,nmo,nmo,'tot beta dens',nmo,0,
      $        g_p_tot_b))call errquit(
      $        'mp2_energy: ga_create failed',0, GA_ERR)
-c     
+c
+         if (doprint) then
+            write(6,111) ' Start make_tot_dens', util_wallsec()
+            call util_flush(6)
+         end if
+         
          call mp2_make_tot_dens(g_p_ij_a,g_p_ij_b,g_p_ab_a,g_p_ab_b,
      $        g_rhs,g_p_tot_a,g_p_tot_b,noa,nva,nob,nvb,nbf,nmo,
      $        int_mb(k_map_a), int_mb(k_map_b),
      $        g_vecs_a,g_vecs_b,basis,scftype)
+         if (doprint) then
+            write(6,111) ' Done make_tot_dens', util_wallsec()
+            call util_flush(6)
+         end if
 c
          if (otrace) then
             call mp2_print_trace_norm(g_p_tot_a,'g_p_tot_a',nmo)
@@ -931,6 +948,7 @@ c
       endif
 c     
       call ga_sync
+ 111  format(a,' at ', f10.1,'s')
 c     
       end
       subroutine mp2_print_trace_norm(g, text, n)
diff --git a/src/mp2_grad/mp2_grad_doit.F b/src/mp2_grad/mp2_grad_doit.F
index 429592b83d..7e8d8242ca 100644
--- a/src/mp2_grad/mp2_grad_doit.F
+++ b/src/mp2_grad/mp2_grad_doit.F
@@ -333,7 +333,7 @@ c
 
          end if
          call pstat_on(ps_maket)
-         call mp2_make_tuhf(nbf,noa_lo,noa_hi,nva_lo,nva_hi,
+         call mp2_make_tuhf(rtdb,nbf,noa_lo,noa_hi,nva_lo,nva_hi,
      $        sym_lo_oa,sym_hi_oa,sym_lo_va,sym_hi_va,num_oa,num_va,
      $        nob_lo,nob_hi,nvb_lo,nvb_hi,sym_lo_ob,sym_hi_ob,
      $        sym_lo_vb,sym_hi_vb,num_ob,num_vb,oseg_lo,oseg_hi,
diff --git a/src/mp2_grad/mp2_make_dip_mom.F b/src/mp2_grad/mp2_make_dip_mom.F
index 8d14745cf0..687553b3f0 100644
--- a/src/mp2_grad/mp2_make_dip_mom.F
+++ b/src/mp2_grad/mp2_make_dip_mom.F
@@ -22,6 +22,8 @@ c
       double precision mp2y, scfy
       double precision mp2z, scfz
       double precision ndip(3)
+      logical ga_create_atom_blocked
+      external ga_create_atom_blocked
       integer geom
 c
       if (.not. bas_cando_mpoles(basis)) return
@@ -31,15 +33,9 @@ c
 c
 c     Generate dipole integrals
 c
-*ga:1:0
-      if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs x ',
-     $     0,0,g_x)) call errquit('mp2_dipole: ga',0, GA_ERR)
-*ga:1:0
-      if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs y ',
-     $     0,0,g_y)) call errquit('mp2_dipole: ga',0, GA_ERR)
-*ga:1:0
-      if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs z',
-     $     0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR)
+      g_x = ga_create_atom_blocked(geom, basis,'ao integs x')
+      g_y = ga_create_atom_blocked(geom, basis,'ao integs y')
+      g_z = ga_create_atom_blocked(geom, basis,'ao integs z')
 c
       call int_init(rtdb,1,basis)
       call int_dip_ga(basis, basis, g_x, g_y, g_z)
@@ -48,8 +44,7 @@ c
 c     Generate SCF AO density
 c
 *ga:1:0
-      if(.not.ga_create(mt_dbl, nbf, nbf,' AO density  ',
-     $     0,0,g_dens)) call errquit('mp2_dipole: ga',0, GA_ERR)
+      g_dens = ga_create_atom_blocked(geom, basis,'ao density')
       call ga_dgemm('n', 't', nbf, nbf, noa, 1.0d0, g_vecs_a,
      $     g_vecs_a, 0.0d0, g_dens)
       call ga_dgemm('n', 't', nbf, nbf, nob, 1.0d0, g_vecs_b,
@@ -62,8 +57,7 @@ c
 c     Form the MP2 AO density
 c
 *ga:1:0
-      if(.not.ga_create(mt_dbl,nmo,nbf,'scratch',0,0,g_scratch))
-     $     call errquit('mp2_grad: scratch',1, GA_ERR)
+      g_scratch = ga_create_atom_blocked(geom, basis,'scratch')
       call ga_dgemm('n','t',nmo,nbf,nmo,1.0d0,g_p_tot_a,g_vecs_a,
      $     0.0d0,g_scratch)
       call ga_dgemm('n','n',nbf,nbf,nmo,1.0d0,g_vecs_a,g_scratch,
diff --git a/src/mp2_grad/mp2_make_tot_dens.F b/src/mp2_grad/mp2_make_tot_dens.F
index dcdff3e219..c1f15fc28f 100644
--- a/src/mp2_grad/mp2_make_tot_dens.F
+++ b/src/mp2_grad/mp2_make_tot_dens.F
@@ -26,6 +26,8 @@
       character*256 p_a_ao
       character*256 p_b_ao
       integer base
+      integer l_buf,k_buf
+      integer ilo,ihi,jlo,jhi,dowork
 c     
       call util_file_name('p_a_ao',.true.,.true.,p_a_ao)
       call util_file_name('p_b_ao',.true.,.true.,p_b_ao)
@@ -48,22 +50,48 @@ c$$$  call ga_put(g_p_tot_a,i,i,a+noa,a+noa,temp,1)
 c$$$  end do
 c$$$  end do
 c     
+      call ga_distribution(g_p_tot_a, ga_nodeid(), 
+     T     ilo, ihi, jlo, jhi)
+c     check if distrib by columns
+      if ((ilo.eq.0).and.(ihi.eq.-1))  then
+         dowork=0
+      else
+         if(ilo.ne.1.and.ihi.ne.nmo) call
+     R        errquit(' mp2maketotdens bug ',0,0)
+         dowork=1
+      endif
       ioff = 0
-      do i = 1+ga_nodeid(),noa,ga_nnodes() ! Loop thru SCF order
+      if(dowork.eq.1) then
+      do i = 1,noa
+         ii = map_a(i)
+         if(ii.ge.jlo.and.ii.le.jhi) then
          do a = 1,nva
-            ii = map_a(i)
             aa = map_a(a+noa)-noa
             ia = ioff+a+(i-1)*nva
             call ga_get(g_rhs,ia,ia,1,1,xx,1)
             call ga_put(g_p_tot_a,aa+noa,aa+noa,ii,ii,xx,1)
             call ga_put(g_p_tot_a,ii,ii,aa+noa,aa+noa,xx,1)
          end do
+         endif
       end do
-c     
-      call ga_copy_patch('n',g_p_ij_a,1,noa,1,noa,g_p_tot_a,
-     $     1,noa,1,noa)
-      call ga_copy_patch('n',g_p_ab_a,1,nva,1,nva,g_p_tot_a,
-     $     noa+1,nmo,noa+1,nmo)
+      if (.not. ma_push_get(mt_dbl, nmo, 'mp2: maket',
+     $     l_buf, k_buf)) call errquit
+     $     ('mp2: insufficient memory : bug ', nmo, MA_ERR)
+
+      do i=jlo,jhi
+         if(i.le.noa) then
+            call ga_get(g_p_ij_a,1,noa,i,i,dbl_mb(k_buf),noa)
+            call ga_put(g_p_tot_a,1,noa,i,i,dbl_mb(k_buf),noa)
+         else
+            call ga_get(g_p_ab_a,1,nva,i-noa,i-noa,dbl_mb(k_buf),nva)
+            call ga_put(g_p_tot_a,noa+1,nmo,i,i,dbl_mb(k_buf),nva)
+         endif
+      enddo
+      if (.not. ma_pop_stack(l_buf)) call errquit
+     $     ('mp2: pop_stack failed ', nmo, MA_ERR)
+      endif
+      call ga_mask_sync(.true.,.false.)
+      call ga_sync()
 c     
       if (scftype .eq. 'UHF') then
          base = (nva*noa)
@@ -71,15 +99,18 @@ c
          base = 0               ! Alpha is the same as beta
       end if
       ioff = base
-      do i = 1+ga_nodeid(),nob,ga_nnodes() ! Loop thru SCF order
+      if (dowork.eq.1) then
+      do i = 1,nob
+         ii = map_b(i)
+         if(ii.ge.jlo.and.ii.le.jhi) then
          do a = 1,nvb
-            ii = map_b(i)
             aa = map_b(a+nob)-nob
             ia = ioff+a+(i-1)*nvb
             call ga_get(g_rhs,ia,ia,1,1,xx,1)
             call ga_put(g_p_tot_b,aa+nob,aa+nob,ii,ii,xx,1)
             call ga_put(g_p_tot_b,ii,ii,aa+nob,aa+nob,xx,1)
          end do
+         endif
       end do
 c$$$  call ga_copy_patch('n',g_rhs,base+1,base+(nvb*nob),
 c$$$  $     1,1,g_p_tot_b,nob+1,nmo,1,nob)
@@ -90,11 +121,25 @@ c$$$  call ga_get(g_rhs,indx,indx,1,1,temp,1)
 c$$$  call ga_put(g_p_tot_b,i,i,a+nob,a+nob,temp,1)
 c$$$  end do
 c$$$  end do
-c     
-      call ga_copy_patch('n',g_p_ij_b,1,nob,1,nob,g_p_tot_b,
-     $     1,nob,1,nob)
-      call ga_copy_patch('n',g_p_ab_b,1,nvb,1,nvb,g_p_tot_b,
-     $     nob+1,nmo,nob+1,nmo)
+c
+      if (.not. ma_push_get(mt_dbl, nmo, 'mp2: maket',
+     $     l_buf, k_buf)) call errquit
+     $     ('mp2: insufficient memory : bug ', nmo, MA_ERR)
+
+      do i=jlo,jhi
+         if(i.le.nob) then
+            call ga_get(g_p_ij_b,1,nob,i,i,dbl_mb(k_buf),nob)
+            call ga_put(g_p_tot_b,1,nob,i,i,dbl_mb(k_buf),nob)
+         else
+            call ga_get(g_p_ab_b,1,nvb,i-nob,i-nob,dbl_mb(k_buf),nvb)
+            call ga_put(g_p_tot_b,nob+1,nmo,i,i,dbl_mb(k_buf),nvb)
+         endif
+      enddo
+      if (.not. ma_pop_stack(l_buf)) call errquit
+     $     ('mp2: pop_stack failed ', nmo, MA_ERR)
+      
+      endif
+      call ga_sync()
 c     
 *ga:1:0
       if(.not.ga_create(mt_dbl,nmo,nbf,'scratch',0,0,g_scratch))
diff --git a/src/mp2_grad/mp2_make_tot_wdens.F b/src/mp2_grad/mp2_make_tot_wdens.F
index a59215b2e2..a7a4da599f 100644
--- a/src/mp2_grad/mp2_make_tot_wdens.F
+++ b/src/mp2_grad/mp2_make_tot_wdens.F
@@ -46,7 +46,7 @@ c
       call ga_copy_patch('n',g_w_ai_a,1,noa_hi,1,nva,g_w_tot_a,
      $     1, noa_hi, noa_hi+1, nmo)
 c     
-      call ga_transpose(g_w_ai_a,g_w_ai_a_tr)
+      call mp2_transpwai(g_w_ai_a,g_w_ai_a_tr)
       call ga_copy_patch('n',g_w_ai_a_tr,1,nva,1,noa_hi,g_w_tot_a,
      $     noa_hi+1,nmo,1,noa_hi)
       call ga_copy_patch('n',g_w_ij_a,1,noa_hi,1,noa_hi,g_w_tot_a,
@@ -55,7 +55,7 @@ c
      $     noa_hi+1,nmo,noa_hi+1,nmo)
       call ga_copy_patch('n',g_w_ai_b,1,nob_hi,1,nvb,g_w_tot_b,
      $     1, nob_hi, nob_hi+1,nmo)
-      call ga_transpose(g_w_ai_b,g_w_ai_b_tr)
+      call mp2_transpwai(g_w_ai_b,g_w_ai_b_tr)
       call ga_copy_patch('n',g_w_ai_b_tr,1,nvb,1,nob_hi,g_w_tot_b,
      $     nob_hi+1,nmo,1,nob_hi)
       call ga_copy_patch('n',g_w_ij_b,1,nob_hi,1,nob_hi,g_w_tot_b,
@@ -148,3 +148,44 @@ c
 c
       end
 
+      subroutine mp2_transpwai(g,g_tr)
+      implicit none
+#include "mafdecls.fh"
+#include "global.fh"
+#include "errquit.fh"
+      integer g,g_tr
+c
+      integer ilo,ihi,jlo,jhi
+      integer i,j
+      integer k_buf,l_buf
+      integer n_row,n_col,gtype
+      integer dowork
+c
+      call ga_inquire(g_tr, gtype, n_row, n_col)
+      call ga_distribution(g_tr, ga_nodeid(), 
+     T     ilo, ihi, jlo, jhi)
+      if ((ilo.eq.0).and.(ihi.eq.-1))  then
+         dowork=0
+      else
+c     check if distrib by columns
+         if(ilo.ne.1.and.ihi.ne.n_row) call
+     R        errquit(' mp2transpwai bug ',0,0)
+         dowork=1
+      endif
+      if(dowork.eq.1) then
+         if (.not. ma_push_get(mt_dbl, n_row, 'mp2: wdens',
+     $        l_buf, k_buf)) call errquit
+     $        ('mp2: insufficient memory : bug ', n_row, MA_ERR)
+      do j=jlo,jhi
+         call ga_get(g,j,j,1,n_row,dbl_mb(k_buf),1)
+          if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2b'
+          call ga_put(g_tr,1,n_row,j,j,dbl_mb(k_buf),n_row)
+           if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2b'
+      enddo
+      if (.not. ma_pop_stack(l_buf)) call errquit
+     $     ('mp2transp pop_stack failed ', n_row, MA_ERR)
+       
+      endif
+      call ga_sync()
+      return
+      end
diff --git a/src/mp2_grad/mp2_make_tuhf.F b/src/mp2_grad/mp2_make_tuhf.F
index 3ed99890a5..6c6413e4b7 100644
--- a/src/mp2_grad/mp2_make_tuhf.F
+++ b/src/mp2_grad/mp2_make_tuhf.F
@@ -1,4 +1,4 @@
-      subroutine mp2_make_tuhf(nbf,noa_lo,noa_hi,nva_lo,nva_hi,
+      subroutine mp2_make_tuhf(rtdb,nbf,noa_lo,noa_hi,nva_lo,nva_hi,
      $     sym_lo_oa,sym_hi_oa,sym_lo_va,sym_hi_va,num_oa,num_va,
      $     nob_lo,nob_hi,nvb_lo,nvb_hi, sym_lo_ob,sym_hi_ob,
      $     sym_lo_vb,sym_hi_vb,num_ob,num_vb,   
@@ -16,6 +16,7 @@
 #include "rtdb.fh"
 #include "eaf.fh"
 #include "util.fh"
+      integer rtdb
       character*8 task
       integer nbf,i
       integer noa_lo,noa_hi,nva_lo,nva_hi
@@ -49,6 +50,12 @@ c
       parameter (eps=1d-14)
 c
       logical otdebug
+      logical do_mirra,do_mirrb,do_mirr
+      integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org
+      logical util_mirrmat,tuhfreplicated
+      external util_mirrmat
+      integer util_mirrmem,mem_mirr
+      external util_mirrmem
 c
       integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb
       double precision ddot
@@ -82,6 +89,48 @@ c
 *ga:1:0
       if(.not.ga_create(mt_dbl,nob*nvb,nva,'T_b',(nob*nvb),0,g_t_b))
      $     call errquit('could not alloc ga for T_b',1, GA_ERR)
+      if (.not.rtdb_get(rtdb, 'mp2:tuhfreplicated', mt_log, 1, 
+     T     tuhfreplicated)) tuhfreplicated=.false.
+      do_mirr=.false.
+      do_mirra=.false.
+      do_mirrb=.false.
+      if(tuhfreplicated) then
+         mem_mirr=
+     M        util_mirrmem(1,g_t_a)+
+     M        util_mirrmem(1,g_t_b)
+         if(ga_nodeid().eq.0) then
+            write(6,14) ' needed by mirroring: ', mem_mirr
+            write(6,14) ' ga_memory_avail()  : ', ga_memory_avail()
+         endif
+ 14      format(a,i10,' bytes')
+         if(ga_memory_avail().gt. mem_mirr) then
+            do_mirra=util_mirrmat(1,g_t_a,g_ta_mirr,
+     D           .false., .true.)
+            do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr,
+     D           .false., .true.)
+            else
+               if(ga_nodeid().eq.0)
+     W              write(6,*) ' insuff. memory  for mirroring '
+            endif
+      endif
+      if(do_mirra.and.do_mirrb) then
+         if(ga_nodeid().eq.0)
+     w        write(6,*) 'mp2_make_tuhf mirroring'
+         do_mirr=.true.
+         g_ta_org=g_t_a
+         g_tb_org=g_t_b
+         g_t_a=g_ta_mirr
+         g_t_b=g_tb_mirr
+      else
+         if(do_mirra) then
+            if(.not.ga_destroy(g_ta_mirr))call errquit(
+     $           'could not destroy mirrt_a handle',1, GA_ERR)
+            write(6,10) ga_nodeid(),'destroyed g_ta_mirr',g_ta_mirr
+ 10         format(i5,a,i5)
+         endif
+         g_ta_org=0
+         g_tb_org=0
+      endif
       tunitptra=1
       tunitptrb=1
       do i=oseg_lo,oseg_hi 
@@ -189,6 +238,12 @@ c
             enddo
          enddo
          call ga_sync()
+         if (do_mirr) then
+            call ga_mask_sync(.true.,.false.)
+            call ga_merge_mirrored(g_t_a)
+            call ga_mask_sync(.true.,.false.)
+            call ga_merge_mirrored(g_t_b)
+         endif
          do a_a=nva_lo_local,nva_hi_local
             counta = 0
             do b=nva_lo,nva_hi
@@ -265,8 +320,21 @@ c
       esing = esing + (-4.0d0*eab + eaa)/4.0d0
       etrip = etrip + (-3.0d0*eaa)/4.0d0
 c
-      if(.not.ga_destroy(g_t_b))call errquit(
-     $     'could not destroy t_b handle',1, GA_ERR)
+      if(do_mirr) then
+         if(.not.ga_destroy(g_t_b))call errquit(
+     $        'could not destroy mirr t_b handle',1, GA_ERR)
+         if(.not.ga_destroy(g_t_a))call errquit(
+     $        'could not destroy mirr t_a handle',1, GA_ERR)
+             g_t_a=g_ta_org
+             g_t_b=g_tb_org
+       endif
+
+       if(.not.ga_destroy(g_t_b))then
+          if(ga_nodeid().eq.0) call ga_summarize(1)
+          call ga_sync()
+        call errquit(
+     $         'could not destroy t_b handle',1, GA_ERR)
+        endif
       if(.not.ga_destroy(g_t_a))call errquit(
      $     'could not destroy t_a handle',1, GA_ERR)
 c
diff --git a/src/nwchem.F b/src/nwchem.F
index 3bd2bf0af5..ecc02e1f9b 100644
--- a/src/nwchem.F
+++ b/src/nwchem.F
@@ -30,7 +30,7 @@ c
 c  $Id$
 c
 c  ======================================================================================================
-C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.0.1
+C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.0
 C>
 C> NWChem is an open-source computational chemistry package distributed under the terms of
 C> the Educational Community License (ECL) 2.0
@@ -461,7 +461,7 @@ c
       write(LuOut,*)
       write(LuOut,*)
       call util_print_centered(LuOut,
-     $     'Northwest Computational Chemistry Package (NWChem) 7.0.1',
+     $     'Northwest Computational Chemistry Package (NWChem) 7.2.0',
      $     40, .true.)
       write(LuOut,*)
       write(LuOut,*)
@@ -557,7 +557,7 @@ C
 C  Print version information to ecce.out file
 C
       compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = 
-     $         ' Version 7.0.1'
+     $         ' Version 7.2.0'
       call ecce_print_version(compiled(1:inp_strlen(compiled)))
 C
       If ( Inp_StrLen(BatchID) .gt. 0) then
diff --git a/src/nwdft/grid/grid_acc_def.F b/src/nwdft/grid/grid_acc_def.F
index a3080b34a0..6dfd193d91 100644
--- a/src/nwdft/grid/grid_acc_def.F
+++ b/src/nwdft/grid/grid_acc_def.F
@@ -25,7 +25,8 @@ c
       double precision grid_acc(num_gridtypes)
       double precision job_grid_acc
       character*16 element
-      character*16 tag
+      character*16 tag, tag_mod
+      integer lenb
       double precision eps
       parameter (eps = 1.d-20)
       data gridtypes /'xcoarse', 'coarse', 'medium', 'fine', 'xfine',
@@ -418,7 +419,10 @@ c
 c hack for nbo
             if(tag(3:4).eq.'gh') iptr=5
             if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2
-            if (.not. geom_tag_to_element(tag(iptr:), symbol, 
+            lenb=inp_strlen(tag)
+            tag_mod=' '
+            tag_mod(1:lenb-iptr+1)=tag(iptr:lenb)
+            if (.not. geom_tag_to_element(tag_mod, symbol, 
      &           element, i_atomic_number)) then
                if (inp_compare(.false.,tag(1:2),'bq')) then 
                   i_atomic_number = 0
diff --git a/src/nwdft/grid/grid_atom_type_info.F b/src/nwdft/grid/grid_atom_type_info.F
index 586a8cb726..08e3ba2a16 100644
--- a/src/nwdft/grid/grid_atom_type_info.F
+++ b/src/nwdft/grid/grid_atom_type_info.F
@@ -26,7 +26,8 @@ c
       logical same_atom, same_bq, isbq
 c
       character*16 element
-      character*16 tag
+      character*16 tag,tag_mod
+      integer lenb
       character*2 symbol
 c
       logical lnewtype
@@ -179,7 +180,10 @@ c           Hence they should always have i_atomic_number .eq. 0
 c           no matter what follows the X.
 c
             if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2
-            if (.not. geom_tag_to_element(tag(iptr:), symbol, 
+            lenb=inp_strlen(tag)
+            tag_mod=' '
+            tag_mod(1:lenb-iptr+1)=tag(iptr:lenb)
+            if (.not. geom_tag_to_element(tag_mod, symbol, 
      &           element, i_atomic_number)) then
                if (inp_compare(.false.,tag(1:2),'bq')) then 
                   if(bqdontcare) then
diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F
index bcad136130..0b3cb1d668 100644
--- a/src/nwdft/input_dft/dft_inpana.F
+++ b/src/nwdft/input_dft/dft_inpana.F
@@ -212,7 +212,7 @@ c
 c     
 c     write noc (consistent with definition in ddscf) to rtdb
 c     
-      if (.not. rtdb_put(rtdb, 'dft:noc', mt_int, 2, noc))
+      if (.not. rtdb_put(rtdb, 'dft:noc', mt_int, 2, noc(1)))
      &   call errquit('inpana: rtdb_put of noc failed', 0, RTDB_ERR)
 cHvD
       use_nwxc = util_module_avail("nwxc")
@@ -1049,3 +1049,115 @@ c
       endif
       return
       end
+      subroutine dft_sethfx(rtdb)
+      implicit none
+#include "geom.fh"
+#include "rtdb.fh"
+#include "mafdecls.fh"
+#include "cdft.fh"
+#include "errquit.fh"
+      integer rtdb
+c
+      character*10 pname
+      integer i,nopen
+      double precision thresh,tol2e
+      pname='dft_sethfx'
+c     multiplicity
+      if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then
+         mult=nopen+1
+         ipol=2
+         if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol))
+     &   call errquit(pname//': rtdb_put failed', 0, RTDB_ERR)
+         if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult))
+     &   call errquit(pname//': rtdb_put failed', 1, RTDB_ERR)
+      endif
+      do i = 1, numfunc
+         xfac(i)=0.d0
+         cfac(i)=0.d0
+         lcfac(i)=.false.
+         nlcfac(i)=.false.
+         lxfac(i)=.false.
+         nlxfac(i)=.false.
+         xccomb(i)=.false.
+      enddo
+      lxfac(1) = .true.
+      nlxfac(1) = .true.
+      xfac(1) = 1.0d0
+      if (.not. rtdb_put(rtdb, 'dft:cfac',
+     &     mt_dbl, numfunc, cfac(1)))
+     &     call errquit(pname//': rtdb_put failed', 2, RTDB_ERR)
+      if (.not. rtdb_put(rtdb, 'dft:xfac',
+     &      mt_dbl, numfunc, xfac(1)))
+     &     call errquit(pname//': rtdb_put failed', 3, RTDB_ERR)
+      if (.not. rtdb_put(rtdb, 'dft:lcfac',
+     &     mt_log, numfunc, lcfac(1)))
+     &     call errquit(pname//': rtdb_put failed', 4, RTDB_ERR)
+      if (.not. rtdb_put(rtdb, 'dft:nlcfac',
+     &     mt_log, numfunc, nlcfac(1)))
+     &     call errquit(pname//': rtdb_put failed', 5, RTDB_ERR)
+      if (.not. rtdb_put(rtdb, 'dft:lxfac',
+     &     mt_log, numfunc, lxfac(1)))
+     &     call errquit(pname//': rtdb_put failed', 6, RTDB_ERR)
+      if (.not. rtdb_put(rtdb, 'dft:nlxfac',
+     &    mt_log, numfunc, nlxfac(1)))
+     &     call errquit(pname//': rtdb_put failed', 7, RTDB_ERR)
+      if (.not. rtdb_cput(rtdb, 'dft:theory', 1, 'dft'))
+     $        call errquit('rtdb_cput failed',0, RTDB_ERR)
+      if (.not.rtdb_put(rtdb,'dft:e_conv',mt_dbl,1,1d-8))
+     .     call errquit(pname//': rtdbput econv failed',0, RTDB_ERR)
+      if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh))
+     &     thresh=1d-4
+      d_conv=thresh*thresh
+cdbg      write(6,*) ' d_conv is ',d_conv
+      if(.not. rtdb_put(rtdb, 'dft:d_conv', mt_dbl, 1, d_conv))
+     &      call errquit('dft_rdinput: rtdb_put failed', 106, RTDB_ERR)
+      if (.not. rtdb_get(rtdb, 'scf:tol2e', MT_DBL, 1, tol2e))
+     *     tol2e=1d-12
+      itol2e=-log10(tol2e)
+cdbg      write(6,*) ' itol2e is ',itol2e
+      if (.not. rtdb_put(rtdb, 'dft:itol2e', mt_int, 1, 12))
+     .     call errquit(pname//': rtdbput itol2e failed',0, RTDB_ERR)
+      return
+      end
+      subroutine dft_sethfx_cleanup(rtdb)
+      implicit none
+#include "geom.fh"
+#include "bas.fh"
+#include "rtdb.fh"
+#include "mafdecls.fh"
+#include "cdft.fh"
+#include "errquit.fh"
+      integer level_org
+      common /dftg/ level_org
+      integer rtdb
+      character*18 pname
+      integer i
+      pname='dft_sethfx_cleanup'
+      call util_print_set_level(level_org)
+      return
+      end
+      logical function dft_guesshfx(rtdb)
+      implicit none
+#include "rtdb.fh"
+#include "mafdecls.fh"
+#include "cdft.fh"
+#include "errquit.fh"
+      integer level_org
+      common /dftg/ level_org
+      integer rtdb
+c
+      logical dftguess
+c      
+      dft_guesshfx=.false.
+      if(.not.rtdb_get(rtdb,'dftguess',mt_log,1,dftguess)) 
+     D     dftguess=.false.
+      if(dftguess) then
+         if(.not.rtdb_delete(rtdb,'dftguess'))
+     D        call errquit(' rtdb_delete failed',0,RTDB_ERR)
+         call dft_sethfx(rtdb)
+         dft_guesshfx=.true.
+         call util_print_get_level(level_org)
+         call util_print_set_level(10)
+      endif
+      return
+      end
diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile
index 798180a7f7..7408c3b118 100644
--- a/src/nwdft/libxc/GNUmakefile
+++ b/src/nwdft/libxc/GNUmakefile
@@ -12,12 +12,20 @@ LIBRARY = libnwdft.a
 
 LIB_INCLUDES = -I../include 
 ifdef USE_LIBXC
+LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION ../../libext/libxc/install/include/xc_version.h |cut -d " " -f 3)
+LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh ../../libext/libxc/install/include)
 LIB_INCLUDES += -I../../libext/libxc/install/include
 endif
-ifdef LIBXC_DIR
-LIB_INCLUDES += -I$(LIBXC_DIR)/include
+ifdef LIBXC_INCLUDE
+LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION $(LIBXC_INCLUDE)/xc_version.h |cut -d " " -f 3)
+LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh $(LIBXC_INCLUDE))
+LIB_INCLUDES += -I$(LIBXC_INCLUDE)
+endif
+ifdef LIBXC_MODDIR
+LIB_INCLUDES += -I$(LIBXC_MODDIR)
 endif
 LIB_INCLUDES += -I.
 
+
 include ../../config/makefile.h
 include ../../config/makelib.h
diff --git a/src/nwdft/libxc/libxc.fh b/src/nwdft/libxc/libxc.fh
index f25a9e945e..f55cf8656a 100644
--- a/src/nwdft/libxc/libxc.fh
+++ b/src/nwdft/libxc/libxc.fh
@@ -1,3 +1,8 @@
+#ifdef USE_LIBXC
+#if XC_MAJOR_VERSION < 4
+#error "need libxc version > 3 "
+#endif
+#endif
       integer, parameter :: maxfunc = 100
 
       integer :: libxc_nfuncs
diff --git a/src/nwdft/libxc/libxc_findsizenp.sh b/src/nwdft/libxc/libxc_findsizenp.sh
new file mode 100755
index 0000000000..185d296148
--- /dev/null
+++ b/src/nwdft/libxc/libxc_findsizenp.sh
@@ -0,0 +1,18 @@
+#!/usr/bin/env bash
+npstring=$(egrep np "$1"/xc.h|head -1)
+np_array=($npstring)
+count=-1
+sizenp_string=' '
+for substring in "${np_array[@]}"; do
+    [[ $substring == "np," ]] && sizenp_string=${np_array[$count]} && break
+    ((++count))
+done
+if [[ "$sizenp_string" == 'int' ]]; then
+    size_np=4	       	       
+elif [[ "$sizenp_string" == 'size_t' ]]; then
+    size_np=8
+else
+    echo "unexpected sizenp_string $sizenp_string"
+    exit 1
+fi
+echo $size_np
diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F
index 9d5de75882..f188b98507 100644
--- a/src/nwdft/libxc/nwchem_libxc_compute.F
+++ b/src/nwdft/libxc/nwchem_libxc_compute.F
@@ -57,14 +57,20 @@
       double precision :: Amat3(nq,NCOL_AMAT3)
       double precision :: Cmat3(nq,NCOL_CMAT3)
 
+#ifdef USE_LIBXC
       double precision :: fac 
 
       double precision, external :: ddot
       logical gga,mgga,dolap
       logical,external :: nwchem_libxc_family
 
+#if LIBXC_NP_SIZE == 4
+      integer*4 nqs
+#elif LIBXC_NP_SIZE == 8
       integer(c_size_t) :: nqs
-#ifdef USE_LIBXC      
+#else
+#error "unexpected value for LIBXC_NP_SIZE"
+#endif
       type(xc_f03_func_t) :: xcfunc      
 
       gga = .false.
@@ -154,22 +160,39 @@
 
         call xc_f03_func_init(xcfunc,libxc_funcs(ifunc),polarized)
         call xc_f03_func_set_dens_threshold(xcfunc, tol_rho)
-        call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho**2)
+#if XC_MAJOR_VERSION > 4
+        call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho)
         call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10)
-
+#endif
         select case(libxc_family(ifunc))
+#if XC_MAJOR_VERSION > 4
         case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
-
+#else
+        case (XC_FAMILY_LDA)
+#endif
           if ((.not.do_2nd) .and. (.not.do_3rd)) then
             call xc_f03_lda_exc_vxc(xcfunc,nqs,
      $            dbl_mb(krho),dbl_mb(kexc),dbl_mb(kvrho))
           elseif (.not.do_3rd) then
+#if XC_MAJOR_VERSION > 4
             call xc_f03_lda_exc_vxc_fxc(xcfunc,nqs,dbl_mb(krho),
      $            dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2))
+#else
+            call xc_f03_lda_exc_vxc(xcfunc,nqs,dbl_mb(krho),
+     $                              dbl_mb(kexc),dbl_mb(kvrho))
+            call xc_f03_lda_fxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv2rho2))
+#endif
           else
+#if XC_MAJOR_VERSION > 4
             call xc_f03_lda_exc_vxc_fxc_kxc(xcfunc,nqs,dbl_mb(krho),
      $            dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2),
      $            dbl_mb(kv3rho3))
+#else
+            call xc_f03_lda_exc_vxc(xcfunc,nqs,dbl_mb(krho),
+     $                              dbl_mb(kexc),dbl_mb(kvrho))
+            call xc_f03_lda_fxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv2rho2))
+            call xc_f03_lda_kxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv3rho3))
+#endif
           endif
 
 
@@ -186,17 +209,43 @@
      $                                dbl_mb(kexc),
      $                                dbl_mb(kvrho),dbl_mb(kvsigma))
             elseif (.not.do_3rd) then
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_exc_vxc_fxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2))
+#else
+              call xc_f03_gga_exc_vxc(xcfunc,nqs,
+     $                                dbl_mb(krho),dbl_mb(ksigma),
+     $                                dbl_mb(kexc),
+     $                                dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                                dbl_mb(krho),dbl_mb(ksigma),
+     $                                dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                                dbl_mb(kv2sig2))
+#endif
             else
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_exc_vxc_fxc_kxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2),
      $             dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
      $             dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#else
+              call xc_f03_gga_exc_vxc(xcfunc,nqs,
+     $                                dbl_mb(krho),dbl_mb(ksigma),
+     $                                dbl_mb(kexc),
+     $                                dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                            dbl_mb(kv2sig2))
+              call xc_f03_gga_kxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
+     $                            dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#endif
             endif
           else
             if ((.not.do_2nd).and.(.not.do_3rd)) then
@@ -204,17 +253,41 @@
      $                            dbl_mb(krho),dbl_mb(ksigma),
      $                            dbl_mb(kvrho),dbl_mb(kvsigma))
             elseif (.not.do_3rd) then
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_vxc_fxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2))
+#else
+              call xc_f03_gga_vxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                            dbl_mb(kv2sig2))
+#endif
             else
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_vxc_fxc_kxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2),
      $             dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
      $             dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#else
+              call xc_f03_gga_vxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                            dbl_mb(kv2sig2))
+              call xc_f03_gga_kxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
+     $                            dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#endif
             endif
             call dfill(nq,0d0,dbl_mb(kexc),1)
           endif
@@ -222,8 +295,8 @@
         case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
           gga = .true.
           mgga = .true.
-          dolap = .true.
-
+          dolap = iand(libxc_flags(ifunc),xc_flags_needs_laplacian).eq.
+     $            xc_flags_needs_laplacian
           
           if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq.
      $                                xc_flags_have_exc) then
diff --git a/src/nwdft/libxc/nwchem_libxc_read.F b/src/nwdft/libxc/nwchem_libxc_read.F
index 23028bfe37..18b6ae0156 100644
--- a/src/nwdft/libxc/nwchem_libxc_read.F
+++ b/src/nwdft/libxc/nwchem_libxc_read.F
@@ -41,7 +41,11 @@
       xcfamily = xc_f03_func_info_get_family(xcinfo)
 
       select case(xcfamily)
+#if XC_MAJOR_VERSION > 4
       case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
+#else
+      case (XC_FAMILY_LDA)
+#endif
       case (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA)
       case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
       case default
@@ -50,7 +54,11 @@
       endselect
 
       select case(xcfamily)
+#if XC_MAJOR_VERSION > 4
       case (XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA)
+#else
+      case (XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA)
+#endif
         if (iand(xcflags,xc_flags_hyb_cam).eq.xc_flags_hyb_cam) then
           call xc_f03_hyb_cam_coef(xcfunc,cam_omega,cam_alpha,cam_beta)
 
diff --git a/src/nwdft/libxc/nwchem_libxc_util.F b/src/nwdft/libxc/nwchem_libxc_util.F
index 48e743a096..36b370af18 100644
--- a/src/nwdft/libxc/nwchem_libxc_util.F
+++ b/src/nwdft/libxc/nwchem_libxc_util.F
@@ -73,9 +73,7 @@
       subroutine nwchem_libxc_print
       use,intrinsic :: iso_c_binding
 #ifdef USE_LIBXC
-      use xc_f03_lib_m, only: xc_f03_version_string,
-     $                        xc_f03_reference,
-     $                        xc_f03_functional_get_name
+      use xc_f03_lib_m, only: xc_f03_functional_get_name
 #endif
       implicit none
 
@@ -109,9 +107,7 @@
       subroutine nwchem_libxc_print_header
       use,intrinsic :: iso_c_binding
 #ifdef USE_LIBXC
-      use xc_f03_lib_m, only: xc_f03_version_string,
-     $                        xc_f03_reference,
-     $                        xc_f03_functional_get_name
+      use xc_f03_lib_m, only: xc_f03_version_string
 #endif
       implicit none
 
diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F
index e1ec4d916c..0fe4880fa5 100644
--- a/src/nwdft/lr_tddft/tddft_analysis.F
+++ b/src/nwdft/lr_tddft/tddft_analysis.F
@@ -791,7 +791,7 @@ c
           enddo
           endif ! nov(i) check
         enddo
-        if (pol.lt.1) then
+        if (pol.gt.0) then
            jsym=ieor(isym-1,int_mb(k_irs(pol)+occ-1)-1)+1
            jsym=ieor(jsym-1,int_mb(k_irs(pol)+vir-1)-1)+1
            call sym_irrepname(geom,jsym,oname)
diff --git a/src/nwdft/lr_tddft/tddft_iguess.F b/src/nwdft/lr_tddft/tddft_iguess.F
index a820dbc6a0..2b0d85e745 100644
--- a/src/nwdft/lr_tddft/tddft_iguess.F
+++ b/src/nwdft/lr_tddft/tddft_iguess.F
@@ -371,7 +371,7 @@ c
       else if (lewin) then
        if (nroots.gt.newin) nroots = newin
       else if (nroots.gt.nov(1)+nov(2)) then
-        if (nodezero.and.util_print('initial guess',print_default))
+        if (nodezero.and.util_print('initial guess',print_low))
      1    write(LuOut,9040) nroots,nov(1)+nov(2)
         nroots=nov(1)+nov(2)
         if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots))
diff --git a/src/nwdft/lr_tddft/tddft_prod_v.F b/src/nwdft/lr_tddft/tddft_prod_v.F
index 124c3c3c17..bb6588f6bd 100644
--- a/src/nwdft/lr_tddft/tddft_prod_v.F
+++ b/src/nwdft/lr_tddft/tddft_prod_v.F
@@ -58,7 +58,6 @@ c
       character*4 targetsym    ! Symmetry of target excited state
       double precision cwall   ! Wall timings
       double precision ccpu    ! CPU timings
-      double precision dcpu    ! CPU timings
       integer algorithm        ! =1 multiple fock build; =2: conventional
       integer mult             ! Ground state spin multiplicity
       integer l_irs(2),k_irs(2)! Irreps
@@ -116,6 +115,8 @@ c      double precision, allocatable, dimension(:,:) :: eye
       integer iwhich
 c
       nodezero=(ga_nodeid().eq.0)
+      ccpu=0d0
+      cwall=0d0
 cjb
 c      call ga_print(g_movecs(1))
 c
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F
index ec6fa43c42..bf6b74d0fb 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F
@@ -616,7 +616,7 @@ c
         call tddft_grad_compute_dao(ipol,nao,nocc,g_mo,g_d)
 c DEBUG
 c        call ga_print(g_d)
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'D'
           call tddft_grad_print_array(ipol,1,g_d,dble(ipol))
         endif
@@ -640,7 +640,7 @@ c
         enddo
 c DEBUG
 c        call ga_print(g_p_ao)
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'P'
 c          call tddft_grad_print_array(ipol,1,g_p_ao,dble(ipol))
           call tddft_grad_print_array(ipol,1,g_d(3),dble(ipol))
@@ -798,7 +798,7 @@ c
 c Daniel (11-30-12): Print X+Y and X-Y in the AO basis
 c DEBUG
 c        call ga_print(g_d(5))
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'(X+Y)'
           call tddft_grad_print_array(ipol,1,g_d(5),dble(ipol))
         endif
@@ -818,7 +818,7 @@ c Daniel (11-30-12): Print W (note, this contains the ground state
 c density matrix contribution as well).
 c DEBUG
 c        call ga_print(g_wp_ao)
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'W'
           call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol))
         endif
@@ -1140,7 +1140,7 @@ c Daniel (4-8-13): Need conditional statement here for CAM functionals
 c
 c       Print results if so required
 c
-        if (tddft_grad_util_print('tddft grad terms',print_high)) then
+        if (util_print('tddft grad terms',print_high)) then
           if (oroot) then
             write(LuOut,5)ir
     5       format(' The Excited State Energy Gradient by Terms',
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F
index 15aef30c36..efe230cc89 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F
@@ -102,7 +102,7 @@ c
         call nga_scale_patch(g_tp(ip),blo,bhi,0.5d0)
       enddo
 c
-      if (tddft_grad_util_print(pname,print_debug)) then
+      if (util_print(pname,print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'P'
         call tddft_grad_print_array(ipol,nroots,g_tp,dble(ipol))
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F
index 14daed1c75..880b606789 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F
@@ -120,17 +120,22 @@ c
 c
 c Daniel (2-8-13): This is a local TDA variable, so that we don't need
 c to change the global tda variable.
-      logical tdaloc
+      logical tdaloc, tddft_grad_tdaloc
+      external tddft_grad_tdaloc
+      logical oprint
+      integer g_r_x(2),g_r_org(2)
 c
       double precision Exc(2)    ! Exchange-correlation energy
 c
       pname="tddft_grad_compute_r: "
       iwhich = 0  ! call to tddft_nga_cont()
+c      write(6,*) ' 0 tda ',tda
 c
 c     1. Do the T contributions
 c
 c     1.1. Create global array to hold Tuv
 c
+      oprint=util_print('tddft_grad_r',print_debug)
       idim(1) = nroot*ipol
       idim(2) = nao
       idim(3) = nao
@@ -180,6 +185,7 @@ c fock_xc:triplet here for restricted triplet calculations to work.
 c
       call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_tuv,g_apbt,g_ambt,
      +nao,ipol,tol2e,tda,oskel,kfac,lhashf,.false.,nroot,iwhich,lhascd)
+c      write(6,*) ' 2 tda ',tda
 c Daniel (2-26-13): Reset fock_xc:triplet here for restricted triplet 
 c calculations to work.
       if (otriplet) then
@@ -217,11 +223,11 @@ c
 c
 c     1. Done T contributions
 cDEBUG
-c     if (tddft_grad_util_print('tddft grad r',print_debug)) then
-c       oroot = ga_nodeid().eq.0
-c       if (oroot) write(LuOut,*)'DEBUG A: tddft_grad_comp_r: R'
-c       call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
-c     endif
+      if (oprint) then
+       oroot = ga_nodeid().eq.0
+       if (oroot) write(LuOut,*)'DEBUG A: tddft_grad_comp_r: R_T'
+       call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
+      endif
 cDEBUG
 c
 c     2. Do the (X+Y) and (X-Y) contributions
@@ -278,32 +284,10 @@ c
      +    call errquit(pname//'failed to create g_apby',0,GA_ERR)
       if (.not.nga_create(mt_dbl,3,idim,'vectors (A-B)Y',ichnk,g_amby))
      +    call errquit(pname//'failed to create g_amby',0,GA_ERR)
-c
+      tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf)
+c     
 c     2.5 Compute (A+B)X, (A-B)X, (A+B)Y and (A-B)Y
 c
-c Daniel (1-5-13): We manipulate the code here because the
-c R vector has the same number of terms for RPA and CIS.  This is a
-c consequence of (X-Y) = X.  It might be a good idea to avoid doing this
-c part for the Y vector since Y = 0.  Note that the coupling matrix
-c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't
-c okay to skip the anti-symmetric part in the tddft_nga_cont routine.  
-c What CIS does is makes the Y vector contribution zero in the following
-c routines.
-c Daniel (2-8-13): Set the local TDA variable so that we don't change
-c the global one.
-      if (lhashf) then
-        if (tda) then
-          tdaloc = .false. ! For CIS calculations
-        else
-          tdaloc = .false. ! For RPA calculations
-        endif
-      else 
-        if (tda) then
-          tdaloc = .true.  ! For TDDFT/TDA calculations
-        else
-          tdaloc = .false. ! For TDDFT calculations
-        endif
-      endif
       call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx,
      +nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroot,iwhich,
      +lhascd)
@@ -349,6 +333,21 @@ c     2.10 Transform (A+B)(X+Y) to MO basis occupied-occupied block only
 c
       call tddft_grad_trans_ao2mo(ipol,nao,nfc,naoc,nocc,nav,nfv,
      +     nroot,1.0d0,0.0d0,"ij",g_mo,g_apbx,g_hij,"ij")
+      if(oprint)then
+c     extra ga to keep track of X
+         if (.not. ga_duplicate(g_r(1), g_r_x(1), 'gtmp2'))
+     c        call errquit('tdgcr: gadupl failed',0,0)
+         call ga_zero(g_r_x(1))
+         g_r_org(1)=g_r(1)
+         g_r(1)=g_r_x(1)
+         if(ipol.eq.2) then
+         if (.not. ga_duplicate(g_r(2), g_r_x(2), 'gtmp2'))
+     c           call errquit('tdgcr: gadupl failed',0,0)
+         call ga_zero(g_r_x(2))
+         g_r_org(2)=g_r(2)
+         g_r(2)=g_r_x(2)
+         endif
+      endif
 c
 c     2.11 Add -sum_j (X+Y)ja [(A+B)(X+Y)ji] to Ria
 c
@@ -546,11 +545,21 @@ c
 c     2. Done (X+Y) and (X-Y) contributions
 c
 cDEBUG
-c     if (tddft_grad_util_print('tddft grad r',print_debug)) then
-c       oroot = ga_nodeid().eq.0
-c       if (oroot) write(LuOut,*)'DEBUG B: tddft_grad_comp_r: R'
-c       call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
-c     endif
+      if (oprint) then
+       oroot = ga_nodeid().eq.0
+       if (oroot) write(LuOut,*)'DEBUG B: tddft_grad_comp_r: R_x'
+       call tddft_grad_print_array(ipol,nroot,g_r_x,dble(ipol))
+       call ga_add(1d0,g_r_x(1),1d0,g_r_org(1),g_r_org(1))
+       g_r(1)=g_r_org(1)
+       if (.not.ga_destroy(g_r_x(1))) 
+     +     call errquit(pname//'failed to destroy grx',1,GA_ERR)
+       if(ipol.eq.2) then
+       call ga_add(1d0,g_r_x(2),1d0,g_r_org(2),g_r_org(2))
+       g_r(2)=g_r_org(2)
+       if (.not.ga_destroy(g_r_x(2))) 
+     +     call errquit(pname//'failed to destroy grx',2,GA_ERR)
+       endif
+      endif
 cDEBUG
 c
 c     3. Do the Gxc contributions
@@ -664,14 +673,14 @@ c
         enddo
         call ga_sync()
 cDEBUG
-c     if (tddft_grad_util_print('tddft grad r',print_debug)) then
-c       oroot = ga_nodeid().eq.0
-c       if (oroot) write(LuOut,*)'DEBUG C: tddft_grad_comp_r: den'
-c       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2),
-c    +                              dble(ipol))
-c       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2+1),
-c    +                              dble(ipol))
-c     endif
+        if (oprint) then
+           oroot = ga_nodeid().eq.0
+           if (oroot) write(LuOut,*)'DEBUG C: tddft_grad_comp_r: den'
+       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2),
+     +          dble(ipol))
+       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2+1),
+     +      dble(ipol))
+      endif
 cDEBUG
 c Daniel (1-10-13): For a single restricted root ngxc = 1 and there are 2
 c density matrices fed to fock_xc, the GS density matrix D and the
@@ -689,7 +698,7 @@ c fock_xc.
      +               int_mb(k_gxc), Exc, ipol, .false.)
         call ga_sync()
 c DEBUG
-      if (tddft_grad_util_print('tddft grad r',print_debug)) then
+      if (oprint) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'gxc'
         call tddft_grad_print_array(ipol,nroot,int_mb(k_gxc),
@@ -734,9 +743,9 @@ c
       endif  ! xc_gotxc()
 c
 c     Debug print
-      if (tddft_grad_util_print('tddft grad r',print_debug)) then
+      if (oprint) then
         oroot = ga_nodeid().eq.0
-        if (oroot) write(LuOut,*)'DEBUG: '//pname//'R'
+        if (oroot) write(LuOut,*)'DEBUG: '//pname//'R_all'
         call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
       endif
 c
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F
index 756a133b92..e89ebd5dee 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F
@@ -147,7 +147,7 @@ c (X-Y)ias(X-Y)ibs
 c
       enddo ! ip = 1, ipol
 c
-      if (tddft_grad_util_print('tddft grad t',print_debug)) then
+      if (util_print('tddft grad t',print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'T'
         call tddft_grad_print_array(ipol,nroot,g_tp,dble(ipol))
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
index c411e13e82..026219500b 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
@@ -141,7 +141,8 @@ c
       parameter (oskel=.false.)
       double precision Exc(2)    ! Exchange-correlation energy
 c
-      logical tdaloc
+      logical tdaloc, tddft_grad_tdaloc
+      external tddft_grad_tdaloc
       logical doitw,doitz
       logical doitxpy1,doitxpy2
       logical doitxmy1,doitxmy2
@@ -599,7 +600,7 @@ c Daniel (2-12-13): We need to set triplet here for fock_xc.
      +               int_mb(k_gxc), Exc, ipol, .false.)
         call ga_sync()
 c DEBUG
-      if (tddft_grad_util_print('tddft grad w',print_debug)) then
+      if (util_print('tddft grad w',print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'gxc'
         call tddft_grad_print_array(ipol,nroots,int_mb(k_gxc),
@@ -746,29 +747,7 @@ c
 c
 c     - Compute (A+B)X, (A-B)X, (A+B)Y and (A-B)Y
 c
-c Daniel (1-7-13): We manipulate the code here because the
-c R vector has the same number of terms for RPA and CIS.  This is a
-c consequence of (X-Y) = X.  It might be a good idea to avoid doing this
-c part for the Y vector since Y = 0.  Note that the coupling matrix
-c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't
-c okay to skip the anti-symmetric part in the tddft_nga_cont routine.  
-c What CIS does is makes the Y vector contribution zero in the following
-c routines.
-c Daniel (2-8-13): Set the local TDA variable so that we don't change
-c the global one.
-      if (lhashf) then
-        if (tda) then
-          tdaloc = .false. ! For CIS and TDDFT/TDA (hybrid) calculations
-        else
-          tdaloc = .false. ! For RPA and TDDFT (hybrid) calculations
-        endif
-      else
-        if (tda) then
-          tdaloc = .true.  ! For TDDFT/TDA (pure) calculations
-        else
-          tdaloc = .false. ! For TDDFT (pure) calculations
-        endif
-      endif
+      tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf)
       call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx,
      +   nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroots,iwhich,
      +   lhascd)
@@ -1190,7 +1169,7 @@ c
       enddo
       call ga_sync()
 c
-      if (tddft_grad_util_print('tddft grad w',print_debug)) then
+      if (util_print('tddft grad w',print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'W'
         call tddft_grad_print_array(ipol,nroots,g_w,dble(ipol))
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F
index 258d8c8b78..fc97640fc5 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_solve.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_solve.F
@@ -60,7 +60,6 @@ c
 c
       logical odiff,oprint
       parameter (odiff=.true.)
-      parameter (oprint=.true.)
 c
 c     Input:
 c
@@ -124,35 +123,20 @@ c
       logical oroot
 c
       character*32 pname
-      logical tdaloc
+      logical tdaloc, tddft_grad_tdaloc
+      external tddft_grad_tdaloc
+      logical oprint_debug
 c
       pname= "tddft_grad_solve: "
+      oprint=util_print('tddft_grad_solve',print_medium)
+      oprint_debug=util_print('tddft_grad_solvecphf',print_debug)
 c
 c     Initialize the common block for tddft_grad_solve_product and
 c     tddft_grad_solve_precond
 c
       oroot = ga_nodeid().eq.0
 c
-c Daniel (1-5-13): For a CIS calculation, we still need to solve the
-c full Z vector equation (i.e. we need to have the equation solved when
-c B =/= 0).  This is confirmed by running an RPA calculation with B = 0,
-c since there were no further modifications beyond making B = 0 for
-c that formulation of the linear response equations and you obtain the 
-c correct answer for the CIS gradients that way.
-c
-      if (lhashf) then
-        if (tda) then
-          tdaloc = .false. ! For CIS calculations
-        else
-          tdaloc = .false. ! For RPA calculations
-        endif
-      else 
-        if (tda) then
-          tdaloc = .true.  ! For TDDFT/TDA calculations
-        else
-          tdaloc = .false. ! For TDDFT calculations
-        endif
-      endif
+      tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf)
 c End test
       tdg_tol2e   = tol2e
       tdg_kfac    = kfac
@@ -177,7 +161,6 @@ c End test
       tdg_g_mo(1) = g_mo(1)
       tdg_g_mo(2) = g_mo(2)
       tdg_e_mo    = iptr_mo_e
-c      tdg_tda     = tda
       tdg_tda     = tdaloc
       tdg_oskel   = oskel
       tdg_lhashf  = lhashf
@@ -224,6 +207,14 @@ c
         call ga_copy(g_b,g_x)
         call tddft_grad_solve_precond(g_x,0.0d0)
       endif
+      if(oprint_debug) then
+         if(oroot) write(luout,*) ' LHS'
+         call util_flush(luout)
+         call ga_print(g_x)
+         if(oroot) write(luout,*) ' RHS'
+         call util_flush(luout)
+         call ga_print(g_b)
+      endif
 c
       call ga_lkain(rtdb,g_x,g_b,tddft_grad_solve_product,
      +              tddft_grad_solve_precond,solve_thresh,
@@ -254,7 +245,7 @@ c
       if (.not.ga_destroy(g_x)) 
      +   call errquit(pname//'failed to destroy g_x',0, GA_ERR)
 c
-      if (tddft_grad_util_print('tddft grad z',print_debug)) then
+      if (util_print('tddft grad z',print_debug)) then
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'Z'
         call tddft_grad_print_array(ipol,nroots,g_z,dble(ipol))
       endif
@@ -266,4 +257,41 @@ c     Reset fock_xc:triplet here for restricted triplet calculations
       endif
 c
       end
-c $Id$
+c  We manipulate the code here because the
+c R vector has the same number of terms for RPA and CIS.  This is a
+c consequence of (X-Y) = X.  It might be a good idea to avoid doing this
+c part for the Y vector since Y = 0.  Note that the coupling matrix
+c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't
+c okay to skip the anti-symmetric part in the tddft_nga_cont routine.  
+c What CIS does is makes the Y vector contribution zero in the following
+c routines.
+c Set the local TDA variable so that we don't change
+c the global one.
+      logical function tddft_grad_tdaloc(rtdb,tda,lhashf)
+      implicit none
+#include "rtdb.fh"
+#include "mafdecls.fh"
+      integer rtdb
+      logical tda
+      logical lhashf
+c
+      logical tdaloc_rtdb
+c      
+      if (lhashf) then
+        if (tda) then
+          tddft_grad_tdaloc = .false. ! For CIS calculations
+        else
+          tddft_grad_tdaloc = .false. ! For RPA calculations
+        endif
+      else 
+        if (tda) then
+cold          tddft_grad_tdaloc = .true.  ! For TDDFT/TDA calculations
+          tddft_grad_tdaloc = .false.  ! For TDDFT/TDA calculations
+        else
+          tddft_grad_tdaloc = .false. ! For TDDFT calculations
+        endif
+      endif
+      if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb))
+     +     tddft_grad_tdaloc=tdaloc_rtdb
+      return
+      end
diff --git a/src/nwdft/lr_tddft_grad/tddft_gradient.F b/src/nwdft/lr_tddft_grad/tddft_gradient.F
index 928688ab70..2794d8211b 100644
--- a/src/nwdft/lr_tddft_grad/tddft_gradient.F
+++ b/src/nwdft/lr_tddft_grad/tddft_gradient.F
@@ -168,6 +168,9 @@ c     Get the start times
 c
 c     Init pstat
       call dft_pstat_init(rtdb)
+c      
+      call util_print_push
+      call util_print_rtdb_load(rtdb,'tddft')
 c
 c     Print header
       if (oroot) call tddft_grad_print_header(luout)
@@ -225,7 +228,7 @@ c     Print calculation information
 c
 c     Print start times
       if (oroot) then
-        if (tddft_grad_util_print('tddft grad time',print_default)) then
+        if (util_print('tddft grad time',print_default)) then
           write(luout,*)
           write(luout,"(' Start at time  cpu:',f11.1,'s  wall:',f11.1,
      +                  's')")-tddft_grad_cpu,-tddft_grad_wall
@@ -435,7 +438,7 @@ c     Print end times and wrap up
       tddft_grad_cpu  = tddft_grad_cpu  + util_cpusec()
       tddft_grad_wall = tddft_grad_wall + util_wallsec()
       if (oroot) then
-        if (tddft_grad_util_print('tddft grad time',print_default)) then
+        if (util_print('tddft grad time',print_default)) then
           write(LuOut,*)
           write(LuOut,"(' TDDFT Gradient time  cpu:',f11.1,'s  wall:',
      +                  f11.1,'s')")tddft_grad_cpu,tddft_grad_wall
@@ -496,6 +499,7 @@ c
 c <-- MN solvation models 
 c
       call dft_pstat_print
+      call util_print_pop
       return
       end
 c $Id$
diff --git a/src/nwdft/scf_dft/dft_diagn.F b/src/nwdft/scf_dft/dft_diagn.F
index d128e278e9..24dbea820b 100644
--- a/src/nwdft/scf_dft/dft_diagn.F
+++ b/src/nwdft/scf_dft/dft_diagn.F
@@ -268,6 +268,7 @@ c     patching non computed eigenvectors with identity
          nmoout=0
          call ga_evp_real(g_s, g_svecs, evals,nb,nmoout)
       elseif(yev.eq.'l') then
+         call errquit('yev=l disabled ',0,0)
          nmoout=nocc
          call ga_evp_real(g_s, g_svecs, evals,nb,nmoout)
          call dft_idtyvecs(g_svecs,nmoout+1)
diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F
index 819e45a58c..0ff9eea384 100644
--- a/src/nwdft/scf_dft/dft_scf.F
+++ b/src/nwdft/scf_dft/dft_scf.F
@@ -248,6 +248,7 @@ C     RTDB flag for printing out all matrices
       logical lprint_mats  !print matrices to stdout?
       logical lsave_mats   !save matrices to file?
       logical molden, forceatguess, save_evals, densmat
+      integer back_to_atguess
       character*256 file_mat1,movecs_in_org
       integer ma_type, no_sflip,l_at_flip,k_at_flip
       character*26 date
@@ -301,7 +302,7 @@ c
       oprint_info = util_print('common', print_debug)
       oprint_parm = util_print('parameters', print_default)
       oprint_3c2e = util_print('3c 2e integrals', print_default)
-      oprint_conv = util_print('convergence', print_default)
+      oprint_conv = util_print('convergence', print_low)
       oprint_conv_details = util_print('convergence details', 
      &                                 print_high)
       oprint_vecs = util_print('intermediate vectors', print_high)
@@ -862,9 +863,13 @@ c       optionally, g_x2c_c2u is also allocated and kept.
       end if                    ! do_x2c
 c
 c     == determine guess ==
+      if(.not.rtdb_get(rtdb,'back_to_atguess',mt_int,1,
+     N     back_to_atguess)) 
+     .     back_to_atguess=0
       if(.not.rtdb_get(rtdb,'forceatguess',mt_log,1,forceatguess)) 
      .     forceatguess=.false.
-      if(forceatguess) movecs_in='atomic'
+ 1993 if(forceatguess) movecs_in='atomic'
+      if(movecs_in.eq.'atomic') back_to_atguess=0
       call dft_guessin(movecs_in,ldmix,ncanorg,fon,
      ,     vecs_or_dens,
      ,     ipol,nbf_ao,g_movecs,g_gmovecs,
@@ -1820,8 +1825,21 @@ c
       call dft_scfcvg(rms, derr, Etold, Etnew,
      &                e_conv, d_conv, g_conv, ipol, 
      &                iter, iterations, idone, rtdb,
-     &                converged, diising)
+     &     converged, diising,
+     B     back_to_atguess)
 c
+      if(movecs_in.ne.'atomic'.and.back_to_atguess.lt.0) then
+         movecs_in='atomic'
+         if(ga_nodeid().eq.0)
+     W        write(luout,*) ' restart from atomic guess'
+         if (.not. ga_destroy(g_denso(1))) call errquit
+     &        ('dft_scf: could not destroy g_denso', 0, GA_ERR)
+         if(ipol.eq.2) then
+            if (.not. ga_destroy(g_denso(2))) call errquit
+     &           ('dft_scf: could not destroy g_dens2', 0, GA_ERR)
+         endif
+         goto 1993
+      endif
       if (oprint_time)
      &     call dft_tstamp(' called scfcvg ')
 c
diff --git a/src/nwdft/scf_dft/dft_scfcvg.F b/src/nwdft/scf_dft/dft_scfcvg.F
index c5028312b0..993ea4a42e 100644
--- a/src/nwdft/scf_dft/dft_scfcvg.F
+++ b/src/nwdft/scf_dft/dft_scfcvg.F
@@ -1,6 +1,7 @@
       subroutine dft_scfcvg(rms, derr, etold, etnew, e_conv, 
      &                      d_conv, g_conv, ipol, iter, iterations, 
-     &                      idone, rtdb, converged, diising)
+     &     idone, rtdb, converged, diising,
+     B     back_to_atguess)
 c
 c     $Id$
 c
@@ -21,6 +22,7 @@ c
       integer rtdb              ! [input]
       logical converged         ! [output]
       logical diising           ! [input]
+      integer back_to_atguess   ! [in/out]
 c
 #include "mafdecls.fh"
 #include "rtdb.fh"
@@ -89,6 +91,13 @@ c     Check over-all convergence.
 c
       converged = e_conv_logical.and.d_conv_logical.and.g_conv_logical
       if (converged)idone = 1
+c
+c     try at guess if d_e > 1d-1 after back_to_atguess iterations
+c
+      if(.not.converged.and.back_to_atguess.gt.0) then
+         if(abde.gt.1d-1.and.iter.gt.back_to_atguess)
+     B        back_to_atguess=-1
+      endif
 c     
 c     Check iteration value.
 c     
diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F
index 6b81a1a0a6..0faeb153e9 100644
--- a/src/nwdft/so_dft/dft_scf_so.F
+++ b/src/nwdft/so_dft/dft_scf_so.F
@@ -1945,7 +1945,7 @@ c
       call dft_scfcvg(rms, derr, Etold, Etnew, 
      &     e_conv, d_conv, g_conv, ipol, 
      &     iter, iterations, idone, rtdb,
-     &     converged, diising)
+     &     converged, diising, 0)
 c
 #ifdef LOOSE_START
       if (delta.lt.1.d-3)then
diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile
index 9e096124fc..b4c5ef7a5a 100644
--- a/src/nwdft/xc/GNUmakefile
+++ b/src/nwdft/xc/GNUmakefile
@@ -48,7 +48,6 @@ HEADERS = xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh
 	xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o \
 	xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o \
 	xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o \
-	xc_vdw_main.o xc_vdw_util.o \
 	xc_xsogga.o xc_xmvs15.o \
 	xc_xm11.o xc_xmn12.o xc_xmn15.o \
 	xc_csogga.o\
@@ -61,6 +60,8 @@ HEADERS = xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh
 	xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o \
 	xc_rhogen_adft.o xc_tabcd_adft.o
 
+	VDW_OBJ= xc_vdw_main.o xc_vdw_util.o
+
      LIBRARY = libnwdft.a
 
 # LIB_DEFINES = -DQUADV0_REVERT
@@ -76,6 +77,11 @@ LIB_INCLUDES = -I../include
 	       xc_tabcd_adft.F xc_rhogen_adft.F
 
 include ../../config/makefile.h
+	ifeq ($(_FC),ifort)
+	   OBJ += $(VDW_OBJ)
+	else
+	   OBJ_OPTIMIZE += $(VDW_OBJ)
+	endif
 include ../../config/makelib.h
 ifdef EXTERNAL_GA_PATH
   GA_WAPI.H=${EXTERNAL_GA_PATH}/include/ga-wapi.h
diff --git a/src/nwdft/xc/xc_vdw_util.F b/src/nwdft/xc/xc_vdw_util.F
index 7c6443e03d..29f76bc1d4 100644
--- a/src/nwdft/xc/xc_vdw_util.F
+++ b/src/nwdft/xc/xc_vdw_util.F
@@ -42,6 +42,7 @@ C>
       double precision cnj !< [Input] \f$\mathrm{CN}^B(R)\f$
       double precision top,bottom,dist,c6_ref
       double precision cna,cnb
+      double precision c6_mem,dist_save
       integer i,j
       double precision eps
       parameter (eps=1d-90)
@@ -49,6 +50,8 @@ c
       c6cn=0.0d0
       top=0.0d0
       bottom=0.0d0
+      c6_mem=-1.d+99
+      dist_save=1.0d99
       do i=1,maxcn(iat)
          do j=1,maxcn(jat)
             c6_ref=c6ab(iat,jat,i,j,1)
@@ -56,6 +59,10 @@ c
                cna=c6ab(iat,jat,i,j,2)
                cnb=c6ab(iat,jat,i,j,3)
                dist=(cna-cni)**2+(cnb-cnj)**2
+               if (dist.lt.dist_save) then
+                  dist_save=dist
+                  c6_mem=c6_ref
+               endif
                top=top+dexp(k3*dist)*c6_ref
                bottom=bottom+dexp(k3*dist)
             endif
@@ -65,8 +72,7 @@ c
       if (bottom.gt.eps) then
          c6cn=top/bottom
       else
-         c6cn=0.0d0
-         call errquit(' c6cn returning zero ',0,0)
+         c6cn=c6_mem
       endif
       return
       end
diff --git a/src/nwpw/GNUmakefile b/src/nwpw/GNUmakefile
index 250fa4e2af..3a625efe79 100644
--- a/src/nwpw/GNUmakefile
+++ b/src/nwpw/GNUmakefile
@@ -11,7 +11,14 @@
 
 
       LIBRARY = libnwpw.a
+$(info USE_OPENMP $(origin USE_OPENMP))
 
+ifdef USE_OPENMP
+# QA issues
+override undefine USE_OPENMP
+endif
+
+$(info USE_OPENMP $(origin USE_OPENMP))
 
   LIB_DEFINES =
 
diff --git a/src/nwpw/nwpwlib/C1dB/GNUmakefile b/src/nwpw/nwpwlib/C1dB/GNUmakefile
index 873a336ca3..dcd4031f11 100644
--- a/src/nwpw/nwpwlib/C1dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/C1dB/GNUmakefile
@@ -42,9 +42,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif
diff --git a/src/nwpw/nwpwlib/C3dB/GNUmakefile b/src/nwpw/nwpwlib/C3dB/GNUmakefile
index 8b9a97da9a..b726a41d8e 100644
--- a/src/nwpw/nwpwlib/C3dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/C3dB/GNUmakefile
@@ -47,9 +47,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif
diff --git a/src/nwpw/nwpwlib/CMatrix/GNUmakefile b/src/nwpw/nwpwlib/CMatrix/GNUmakefile
index a86fd78952..03b7831948 100644
--- a/src/nwpw/nwpwlib/CMatrix/GNUmakefile
+++ b/src/nwpw/nwpwlib/CMatrix/GNUmakefile
@@ -43,9 +43,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif
diff --git a/src/nwpw/nwpwlib/D1dB/GNUmakefile b/src/nwpw/nwpwlib/D1dB/GNUmakefile
index 262bdf965f..b64c49033b 100644
--- a/src/nwpw/nwpwlib/D1dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/D1dB/GNUmakefile
@@ -43,9 +43,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif
diff --git a/src/nwpw/nwpwlib/D3dB/GNUmakefile b/src/nwpw/nwpwlib/D3dB/GNUmakefile
index 068b424ded..df7b8b7068 100644
--- a/src/nwpw/nwpwlib/D3dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/D3dB/GNUmakefile
@@ -41,9 +41,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   USES_BLAS += D3dB-tcgmsg.F
   LIB_DEFINES += -DTCGMSG
diff --git a/src/nwpw/nwpwlib/DMatrix/GNUmakefile b/src/nwpw/nwpwlib/DMatrix/GNUmakefile
index 6e6183b30c..6a058e68d5 100644
--- a/src/nwpw/nwpwlib/DMatrix/GNUmakefile
+++ b/src/nwpw/nwpwlib/DMatrix/GNUmakefile
@@ -43,9 +43,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif
diff --git a/src/nwpw/nwpwlib/K1dB/GNUmakefile b/src/nwpw/nwpwlib/K1dB/GNUmakefile
index 5b511d48bf..6273f7eed3 100644
--- a/src/nwpw/nwpwlib/K1dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/K1dB/GNUmakefile
@@ -41,9 +41,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif
diff --git a/src/nwpw/nwpwlib/Parallel/GNUmakefile b/src/nwpw/nwpwlib/Parallel/GNUmakefile
index 0ea5874712..87ea159c00 100644
--- a/src/nwpw/nwpwlib/Parallel/GNUmakefile
+++ b/src/nwpw/nwpwlib/Parallel/GNUmakefile
@@ -40,9 +40,6 @@ include ../../../config/makelib.h
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
   ifeq ($(DEV_GA),y)
     LIB_DEFINES += -DGA_DEV
   endif
diff --git a/src/nwpw/nwpwlib/nwpwxc/GNUmakefile b/src/nwpw/nwpwlib/nwpwxc/GNUmakefile
index b887b9278c..6281ab145c 100644
--- a/src/nwpw/nwpwlib/nwpwxc/GNUmakefile
+++ b/src/nwpw/nwpwlib/nwpwxc/GNUmakefile
@@ -13,18 +13,26 @@
                    nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o \
                    nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o \
                    nwpwxc_c_vwn5.o nwpwxc_c_op.o \
-                   nwpwxc_cs00.o nwpwxc_vdw3a.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \
+                   nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \
                    nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o \
                    nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o \
                    nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o \
                    nwpwxc_x_scan.o nwpwxc_c_scan.o
+ifdef NO_NWPWXC_VDW3A
+             OBJ_OPTIMIZE += nwpwxc_vdw3a_stub.o
+else
+             OBJ_OPTIMIZE += nwpwxc_vdw3a.o
+endif
 
              OBJ = nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o \
                    nwpwxc_vdw3d.o
 
       LIBRARY = libnwpwlib.a
 
-    USES_BLAS = nwpwxc_vdw3a.F nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh
+    USES_BLAS = nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh
+ifndef NO_NWPWXC_VDW3A
+    USES_BLAS += nwpwxc_vdw3a.F 
+endif
 
       HEADERS = nwpwxc.fh nwpwxc_param.fh
 
@@ -32,7 +40,9 @@
 
 include ../../../config/makefile.h
 include ../../../config/makelib.h
+ifndef NO_NWPWXC_VDW3A
 nwpwxc_vdw3a.F:
-	./build_dftd3a.sh 
+	./build_dftd3a.sh
+endif
 
 
diff --git a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
index 2b5126db16..3d20760ad2 100755
--- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
+++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
@@ -5,14 +5,24 @@ do_exit(){
 	echo ' '
 	exit 1
     }
-rm -f dftd3.f nwpwxc_vdw3a.F
-export PATH=`pwd`:$PATH
+check_patch(){
 if [[ ! -x "$(command -v patch)" ]]; then
     #try to download busybox for x86_64 linux
-    if [[ $(uname -s) == "Linux" ]]  && [[ $(uname -m) == "x86_64" ]] ; then
+    if [[ $(uname -s) == "Linux" ]] ; then
 	echo "patch command missing"
 	echo "downloading busybox to use patch command"
-	wget https://www.busybox.net/downloads/binaries/1.31.0-defconfig-multiarch-musl/busybox-x86_64 -O patch
+	if [[ $(uname -m) == "x86_64" ]] ; then
+	    barch=x86_64
+	elif [[ $(uname -m) == "aarch64" ]] ; then
+	    barch=armv8l
+	elif [[ $(uname -m) == "ppc64" ]] ; then
+	    barch=powerpc64
+	elif [[ $(echo armv6l| awk ' /arm*/ { print "arm"}') == "arm" ]] ; then
+	    barch=armv5l
+	else
+	    do_exit
+	fi
+	wget https://www.busybox.net/downloads/binaries/1.31.0-defconfig-multiarch-musl/busybox-$barch -O patch
 	if [ "$?" != 0 ]; then
 	    do_exit
 	else
@@ -22,7 +32,18 @@ if [[ ! -x "$(command -v patch)" ]]; then
 	do_exit
     fi
 fi
-URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+}
+
+if [[ ! -z "${NO_NWPWXC_VDW3A}" ]]; then
+    rm -f nwpwxc_vdw3a.F
+    echo ' removed nwpwxc_vdw3a.F source'
+    exit 0
+fi
+check_patch
+rm -f dftd3.f nwpwxc_vdw3a.F
+export PATH=`pwd`:$PATH
+#URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
 URL2="https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
 declare -a urls=("$URL1" "$URL1" "$URL1" "$URL2" "$URL2")
 TGZ=dftd3.tgz
@@ -47,10 +68,12 @@ else
     echo chchc ${COM1} ${urls[$tries]}/"$TGZ" ${COM2}
     tries=1 ; until [ "$tries" -ge 5 ] ; do
     ${COM1} ${urls[$tries]}/"$TGZ" ${COM2} && break
-    tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 5 ;  done
+    tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 9 ;  done
 fi
 if [[ ! -f "$TGZ" ]]; then
     echo "download failed"
+    echo "if internet connectivity is missing"
+    echo "set NO_NWPWXC_VDW3A=1"
     exit 1
 fi
 tar xzf dftd3.tgz dftd3.f
diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F
new file mode 100644
index 0000000000..d622b10f02
--- /dev/null
+++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F
@@ -0,0 +1,28 @@
+      subroutine  nwpwxc_vdw3_dftd3()
+      call errquit(' dft-d3 functionality missing',0,0)
+      end subroutine
+#if 0      
+      subroutine nwpwxc_printoptions
+      end subroutine nwpwxc_printoptions
+      subroutine nwpwxc_setfuncpar(func,version,TZ,s6,rs6,s18,rs18,alp)
+      end subroutine nwpwxc_setfuncpar
+      subroutine nwpwxc_rdpar(dtmp,version,s6,s18,rs6,rs18,alp)
+      end subroutine nwpwxc_rdpar
+      subroutine nwpwxc_edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,
+      end subroutine nwpwxc_edisp
+      subroutine nwpwxc_adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,
+      end subroutine nwpwxc_adisp
+c      subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov,
+      subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,
+      end subroutine nwpwxc_gdisp
+      subroutine nwpwxc_get_dC6_dCNij(maxc,max_elem,c6ab,mxci,mxcj,
+      end subroutine nwpwxc_get_dC6_dCNij
+      subroutine nwpwxc_getc6(maxc,max_elem,c6ab,mxc,iat,jat,nci,ncj,c6)
+      end subroutine nwpwxc_getc6
+      subroutine nwpwxc_ncoord(natoms,rcov,iz,xyz,cn,cn_thr)
+      end subroutine nwpwxc_ncoord
+      subroutine nwpwxc_loadc6(fname,maxc,max_elem,c6ab,maxci)
+      end subroutine nwpwxc_loadc6
+      subroutine nwpwxc_limit(iat,jat,iadr,jadr)
+      end subroutine nwpwxc_limit
+#endif
diff --git a/src/peigs/doc/GNUmakefile b/src/peigs/doc/GNUmakefile
index 1b6dc9d751..5d64cb8efe 100644
--- a/src/peigs/doc/GNUmakefile
+++ b/src/peigs/doc/GNUmakefile
@@ -1,12 +1,8 @@
-#
-# $Id$
-#
 
 
-all:	; texi2dvi peigs.texi
-	  dvips peigs.dvi
+all:	; texi2pdf peigs.texi
 
-#.EXPORT_ALL_VARIABLES:
+.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/doc/peigs.pdf b/src/peigs/doc/peigs.pdf
index 09c7aef75d..8bec107a73 100644
Binary files a/src/peigs/doc/peigs.pdf and b/src/peigs/doc/peigs.pdf differ
diff --git a/src/peigs/doc/peigs.ps b/src/peigs/doc/peigs.ps
deleted file mode 100644
index e636649dfc..0000000000
--- a/src/peigs/doc/peigs.ps
+++ /dev/null
@@ -1,5819 +0,0 @@
-%!PS-Adobe-2.0
-%%Creator: dvipsk 5.86 p1.5d Copyright 1996-2001 ASCII Corp.(www-ptex@ascii.co.jp)
-%%based on dvipsk 5.86 Copyright 1999 Radical Eye Software (www.radicaleye.com)
-%%Title: peigs.dvi
-%%Pages: 75
-%%PageOrder: Ascend
-%%BoundingBox: 0 0 596 842
-%%EndComments
-%DVIPSWebPage: (www.radicaleye.com)
-%DVIPSCommandLine: dvips peigs.dvi -o peigs.ps
-%DVIPSParameters: dpi=600, compressed
-%DVIPSSource:  TeX output 2001.06.19:1128
-%%BeginProcSet: texc.pro
-%!
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-0 0]concat}if 72 Resolution div 72 VResolution div neg scale isls{
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-mul 0}ifelse TR}if Resolution VResolution vsize -72 div 1 add mul TR[
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-(13) p Fo 1470 2542 a(pro) s(c0) p Fs 26 w(:) p Fo 25
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-b(data) j(for) f(a) g(column) f(distributed) e(symmetric) i(matrix) h
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-2915 y(part.) p Fk 1917 3035 a(1) 1917 3139 y(5) 143
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-y(con) m(ten) m(ts) 32 b(of) f(the) f(arra) m(y) p Fo
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-4082 y(is) p Fo 1042 4318 a(pro) s(c0) p Fs 25 w(:) p
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-f(1) g(is) p Fo 1042 4708 a(pro) s(c1) p Fs 25 w(:) p
-Fo 26 w(ptr) p Fs 25 w(:) p Fo 25 w(mem) p Fq 21 w(\000) p
-Fo 20 w(addr) p Fs(\() p Fo(6) p Fs(\)) p Fo 60 w(mem) p
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-(exp) s(ected) h(as) g(input) e(b) m(y) 150 4971 y(the) i(C) g
-(subroutines.) 38 b(In) 28 b(particular,) f(the) i(matrix) p
-Fo 27 w(A) p Fs 28 w(and) p Fo 28 w(B) p Fs 28 w(in) e(the) h(general) g
-(symmetric) g(and) g(regular) 150 5080 y(symmetric) i(eigensolv) m(ers)
-g(\() p Fo 31 w(PDSPEV) p Fs 29 w(and) p Fo 29 w(PDSPGV) p
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-(input.) p Fl 3675 5047 a(4) p 150 5149 1200 4 v 199
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-90 rotate dyy eop
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-13 13 bop Fs 150 -116 a(Chapter) 30 b(3:) 41 b(Con) m(ten) m(t:) h(Co) s
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-845 y(puters,) h(but) f(DOES) h(supp) s(ort) p Fo 29
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-b(MPI) f(cannot) h(correctly) g(deal) f(with) f(di\013eren) m(t) h
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-150 1174 y(computers.) 275 1308 y(P) m(eIGS) 48 b(do) s(es) f(not) i
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-5 v 33 w(Comm) p 635 1637 V 33 w(W) -8 b(orld) p Fs 34
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-(e) e(part) h(of) g(a) g(comm) m(unicator) h(other) f(than) p
-Fo 27 w(MPI) p 3155 1747 V 33 w(Comm) p 3451 1747 V 32
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-(unication) h(to) h(only) e(those) 150 2185 y(pro) s(cessors) 30
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-90 rotate dyy eop
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-dyy eop
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-(solution) e(of) i(dense,) i(real) e(symmetric) 150 991
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-(algorithm,) g(from) g(the) h(general) g(symmetric) g(eigensystem) g
-(problem) e(to) i(the) h(stan-) 150 1460 y(dard) h(eigensystem) h(used)
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-(Choleski) e(factor) p Fo 34 w(L) p Fs 33 w(of) p Fo
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-(tries) h(across) g(the) 150 1819 y(pro) s(cessors) c(P) m(eIGS) h(pro)
-m(vides) f(a) h(subroutine,) e(FMEMREQ) i(in) e(F) -8
-b(ortran) 32 b(and) e(memreq) p 3234 1819 28 4 v 63 w(in) g(C,) g(whic)
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-(ys) i(that) g(are) f(nec-) 150 2039 y(essary) c(for) g(the) g
-(computation.) 51 b(The) 33 b(solv) m(er) p Fo 34 w(PDSPEV) p
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-Fs(,) p Fo 34 w(PDSPGV) p Fs(,) h(and) p Fo 150 2148
-a(PDSPGVX) p Fs 30 w(are) c(curren) m(tly) g(supp) s(orted.) p
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-(is) f(returned) g(to) h(the) g(user) f(in) g(the) h(follo) m(wing) e
-(manner.) 59 b(Let's) 37 b(sa) m(y) 150 2398 y(that) 42
-b(the) f(dimension) d(of) j(the) g(matrix) f(is) p Fo
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-(an) f(arra) m(y) p Fo 36 w(mapZ) p Fs 34 w(for) g(the) i(distribution)
-150 2617 y(of) h(the) h(eigen) m(v) m(ectors) h(across) f(the) g(pro) s
-(cessors.) 60 b(P) m(eIGS) 38 b(returns) e(all) g(the) i(requested) f
-(eigen) m(v) -5 b(alues) 37 b(to) 150 2727 y(all) j(the) h(pro) s
-(cessors) g(in) f(the) h(list) p Fo 40 w(mapZ) p Fs(.) f(P) m(eIGS) h
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-(lik) m(ely) f(to) i(b) s(e) 150 2836 y(di\013eren) m(t) 27
-b(than) g(the) h(input) d(list,) i(whic) m(h) f(informs) f(the) j
-(calling) e(routine) g(whic) m(h) g(pro) s(cessor) h(stores) h(whic) m
-(h) 150 2946 y(eigen) m(v) m(ector.) 55 b(Supp) s(ose) 33
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-(j-th) h(eigen) m(v) m(ector) h(of) f(A) f(stored) h(on) 150
-3056 y(the) j(curren) m(t) f(pro) s(cessor.) 61 b(Then,) 38
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-(replace) p Fo 29 w(matrixZ) p Fs 28 w(ab) s(o) m(v) m(e) h(as) f(a) h
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-Fo 29 w(double) p Fs(,) 150 3415 y(sa) m(y) p Fo 31 w(v) m(ecZ) p
-Fs(.) k(Then) f(the) g(i-th) g(eigenpair) f(\(in) g(C) h(indexing\)) e
-(is) i(returned) f(as) p Fo 30 w(\(ev) -5 b(al[i],) 33
-b(v) m(ecZ[j]\)) p Fs 32 w(where) d(the) 150 3525 y(i-th) g(eigen) m(v)
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-(eigen) m(v) m(ector) j(that) e(is) e(stored) i(on) f(this) f(pro) s
-(cessor.) 275 3665 y(P) m(eIGS) e(pro) m(vides) f(a) i(utilit) m(y) e
-(FIL) p 1409 3665 V 32 w(MAPVEC) i(\() f(F77) i(\)) e(and) g(\014l) p
-2431 3665 V 31 w(map) m(v) m(ec) p 2756 3665 V 34 w(\() h(C) f(\)) g
-(whic) m(h) f(returns) g(the) i(i) 150 3775 y(and) h(j) g(corresp) s
-(ondence) g(b) s(et) m(w) m(een) h(the) f(global) g(matrix) g(index) f
-(i) h(and) f(the) i(lo) s(cal) f(matrix) f(storage) j(index) 150
-3884 y(j.) 275 4025 y(Here's) i(an) h(example) e(of) i(ho) m(w) p
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-32 w(can) g(b) s(e) e(called) h(in) f(F) -8 b(ortran) 34
-b(to) g(solv) m(e) 150 4134 y(the) d(standard) e(symmetric) h
-(eigensystem) g(problem) p Fo 29 w(Ax) p Fs 25 w(=) p
-Fn 25 w(\025) p Fo(x) p Fs 30 w(.) 275 4275 y(Let) p
-Fo 22 w(mapA) p Fs 22 w(and) p Fo 22 w(mapZ) p Fs 21
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-Fo 19 w(n) p Fs 22 w(whic) m(h) e(con) m(tain) i(the) g(data) g
-(distribution) 150 4384 y(information.) 39 b(Let) p Fo
-30 w(isize) p Fs 30 w(b) s(e) 29 b(the) g(parameter) h(holding) e(the) h
-(in) m(teger) h(scratc) m(h) g(arra) m(y) g(size.) 41
-b(Let) p Fo 29 w(rsize) p Fs 31 w(b) s(e) 150 4494 y(the) 24
-b(parameter) g(holding) e(the) i(double) f(precision) f(scratc) m(h) j
-(arra) m(y) f(size.) 38 b(Let) p Fo 25 w(ptr) p 2883
-4494 28 5 v 32 w(size) p Fs 25 w(b) s(e) 23 b(the) h(parameter) 150
-4604 y(holding) 32 b(the) i(size) g(of) h(the) f(1) h(dimensional,) d
-(double) h(precision) f(arra) m(y) j(whic) m(h) p Fo
-33 w(PDSPEV) p Fs 33 w(will) c(con) m(v) m(ert) 150 4713
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-%%Page: 18 19
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-2790 y(*) 572 b(vecZ[i],) 46 b(i) h(=) h(0) f(to) g(nvecsZ-1,) f
-(points) g(to) h(the) g(i-th) f(eigenvector) 438 2893
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-3205 y(*) g(The) 47 b(eigenvectors) e(are) h(normalized) f(such) i
-(that:) f(Z'*Z) h(=) h(I.) 438 3412 y(*) 95 b(mapZ) 190
-b(\(input/output\)) 44 b(INTEGER) h(array,) i(dimension) e(\(N\)) 438
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-(for) g(the) 438 3827 y(*) 954 b(i-th) 47 b(eigenvector,) d(i) k(=) f
-(0) g(to) h(n-1.) 438 3931 y(*) 477 b(On) 47 b(exit:) 438
-4035 y(*) 572 b(mapZ\(i\)) 46 b(=) h(the) g(id) h(of) f(the) g
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-4139 y(th) 438 4242 y(*) 1049 b(eigenvector,) 45 b(i) i(=) h(0) f(to) g
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-90 rotate dyy eop
-%%Page: 22 23
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-(elements) f(in) i(array) g("scratch".) 438 2063 y(*) 524
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-(memreq_) 438 2271 y(*) 95 b(INFO) 190 b(\(output\)) 45
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-(-INFOth) f(argument) f(had) i(an) g(illegal) f(value.) 438
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-(all) g(processors) 438 3101 y(*) 1288 b(in) 47 b(mapZ.) 438
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-(eigenvalues) d(of) k(the) 438 3412 y(*) 1288 b(tridiagonal) 45
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-y(*) 1288 b('pstebz_') 45 b(returned) h(a) h(non-zero) f(info,) g
-(whose) 438 3620 y(*) 1288 b(value) 46 b(was) h(printed) f(to) h
-(stderr.) 438 3827 y(*) 477 b(=) 47 b(2,) 620 b(Error) 46
-b(computing) g(the) h(eigenvectors) d(of) j(the) 438
-3931 y(*) 1288 b(tridiagonal) 45 b(eigenproblem.) 92
-b(In) 47 b(this) g(case) 438 4035 y(*) 1288 b('pstein') 46
-b(returned) f(a) j(non-zero) d(info,) i(whose) 438 4139
-y(*) 1288 b(value) 46 b(was) h(printed) f(to) h(stderr.) 438
-4346 y(*) 477 b(Any) 47 b(processor) e(with) i(a) g(negative) f(INFO) g
-(stops) h(program) e(execution.) 438 4554 y(*) 477 b(If) 47
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-4761 y(*) 1431 b(INFO) 47 b(is) g(the) g(same) g(on) g(all) g
-(processors.) 438 4969 y(*) 477 b(All) 47 b(other) f(INFO) 285
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-(in) 438 5073 y(*) 1431 b(mapA,Z.) 94 b(If) 47 b(this) g(routine) e
-(calls) i(a) g(routine) 438 5176 y(*) 1431 b(which) 47
-b(returns) e(a) j(negative) d(info,) i(then) f(info) 438
-5280 y(*) 1431 b(may) 47 b(not) g(be) g(the) g(same) g(on) g(all) g
-(processors.) p 90 rotate dyy eop
-%%Page: 23 24
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-b(however,) e(should) h(never) h(happen.) 438 403 y
-(*----------------------) o(----) o(----) o(---) o(----) o(----) o(---)
-o(----) o(----) o(---) o(----) o(----) o(---) o(---) 438
-610 y(*/) p 90 rotate dyy eop
-%%Page: 24 25
-24 24 bop Fs 150 -116 a(24) 3256 b(P) m(eIGS) 275 299
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-566 y(meigval,) g(vecZ,) g(mapZ,) h(eval,) f(iscratch,) f(iscsize,) 676
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-(*ilb,) g(*iub,) h(*meigval;) 629 878 y(Integer) 475
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-(*info;) 629 981 y(DoublePrecision) 91 b(*lb,) 47 b(*ub,) f(*abstol,) g
-(*eval,) g(*scratch;) 629 1085 y(DoublePrecision) 91
-b(**vecA,) 46 b(**vecZ,) g(**dblptr;) 390 1293 y(/*) 438
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-(dspevx.) 438 1812 y(*) 95 b(Purpose) 438 1915 y(*) g(=======) 438
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-(eigenvalues) e(and,) h(optionally,) 438 2227 y(*) 95
-b(eigenvectors) 44 b(of) k(a) f(real) g(symmetric) e(eigenproblem,) f
-(of) j(the) g(form) 438 2434 y(*) 95 b(A*x=\(lambda\)) 44
-b(*) k(x.) 438 2642 y(*) 95 b(Here) 47 b(A) g(is) g(assumed) f(to) h
-(be) g(symmetric.) 438 2746 y(*) 95 b(A) 47 b(uses) g(packed) f
-(storage.) 438 2953 y(*) 95 b(Arguments) 438 3057 y(*) g(=========) 438
-3264 y(*) 47 b(The) g(current) f(code) h(assumes) e(mapA) i(and) g
-(mapZ) g(each) f(contain) 438 3368 y(*) h(exactly) f(the) h(same) g
-(set) f(of) i(processor) d(id's,) h(though) g(not) h(necessarily) 438
-3472 y(*) g(in) g(the) g(same) g(order.) 438 3680 y(*) g(All) g
-(arguments) e(are) i(POINTERS) f(to) h(date) g(of) g(the) g(specified) e
-(type) i(unless) 438 3783 y(*) g(otherwise) e(mentioned.) 93
-b(In) 47 b(particular,) e(INTEGER) h(=) h(\(Integer) f(*\)) h(and) 438
-3887 y(*) g(DOUBLE) f(PRECISION) g(=) h(\(DoublePrecision) c(*\)) 438
-4198 y(*) k(In) g(the) g(following) f(let:) 438 4302
-y(*) 190 b(n) 286 b(=) 48 b(dimension) d(of) i(matrix) f(A) 438
-4406 y(*) 190 b(me) 238 b(=) 48 b(this) f(processors) e(id) i(\(=) g
-(mxmynd_\(\)\)) 438 4510 y(*) 190 b(nprocs) 46 b(=) i(number) e(of) h
-(allocated) e(processors) g(\() j(=) f(mxnprc_\(\)\)) 438
-4614 y(*) 190 b(nvecsA) 46 b(=) i(number) e(of) h(entries) f(in) h
-(mapA) g(equal) f(to) h(me) 438 4717 y(*) 620 b(\(=) 47
-b(count_list\() e(me,) i(mapA,) f(n) i(\)\)) 438 4821
-y(*) 190 b(nvecsZ) 46 b(=) i(number) e(of) h(entries) f(in) h(mapZ) g
-(equal) f(to) h(me) 438 4925 y(*) 620 b(\(=) 47 b(count_list\() e(me,) i
-(mapZ,) f(n) i(\)\)) 438 5132 y(*----------------------) o(----) o
-(----) o(---) o(----) o(----) o(---) o(----) o(----) o(---) o(----) o
-(----) o(--) 438 5236 y(*) 95 b(ivector) 46 b(\(input\)) g(INTEGER) 438
-5340 y(*) 477 b(=) 47 b(0:) 191 b(Compute) 45 b(eigenvalues) g(only;) p
-90 rotate dyy eop
-%%Page: 25 26
-25 25 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28
-b(Syn) m(tax) 2456 b(25) p Fk 438 299 a(*) 477 b(=) 47
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-506 y(*) 95 b(irange) f(\(input\)) 46 b(INTEGER) 438
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-(found;) 438 714 y(*) 477 b(=) 47 b(2:) 143 b(all) 47
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-b(=) 47 b(3:) 143 b(the) 47 b(ilb-th) f(through) g(iub-th) g
-(eigenvalues) e(will) j(be) g(found.) 438 1233 y(*) 95
-b(n) 334 b(\(input\)) 46 b(INTEGER) 438 1337 y(*) 477
-b(The) 47 b(number) f(of) h(rows) g(and) f(columns) g(of) h(the) g
-(matrices) f(A) h(and) g(B.) 438 1440 y(*) 477 b(N) 47
-b(>=) g(0.) 438 1648 y(*) 95 b(vecA) 190 b(\(input/workspace\)) 43
-b(array) j(of) h(pointers) f(to) h(DoublePrecision) d(\(Dou-) 390
-1752 y(blePrecision) g(**\)) 438 1856 y(*) 1336 b(dimension) 45
-b(\() j(nvecsA) e(\)) 438 1959 y(*) 477 b(On) 47 b(entry,) f(vecA[i],) g
-(i) h(=) g(0) h(to) f(nvecsA-1,) e(points) h(to) i(an) 438
-2063 y(*) 477 b(array) 46 b(containing) f(the) i(lower) f(triangular) f
-(part) i(of) g(the) g(i-th) 438 2167 y(*) 477 b(column) 46
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-b(The) 438 2271 y(*) 477 b(columns) 46 b(of) h(A) g(owned) g(by) g
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-2374 y(*) 477 b(\(See) 46 b(below\).) 438 2582 y(*) 477
-b(On) 47 b(exit,) f(the) h(contents) f(of) h(matrixA) f(are) h
-(destroyed.) 438 2790 y(*) 95 b(mapA) 190 b(\(input\)) 46
-b(INTEGER) f(array,) h(dimension) g(\(N\)) 438 2893 y(*) 477
-b(mapA\(i\)) 46 b(=) h(the) g(id) g(of) g(the) g(processor) e(which) i
-(owns) f(column) h(i) 438 2997 y(*) 954 b(of) 47 b(the) g(A) h(matrix,)
-d(i) j(=) f(0) h(to) f(n-1.) 438 3205 y(*) 95 b(lb) 286
-b(\(input\)) 46 b(DOUBLE) g(PRECISION) 438 3308 y(*) 477
-b(If) 47 b(IRANGE=2,) 93 b(the) 47 b(lower) f(bound) h(of) g(the) g
-(interval) e(to) i(be) h(searched) 438 3412 y(*) 477
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-(=) h(1) h(or) f(3,) g(but) 438 3516 y(*) 477 b(must) 46
-b(not) h(be) g(a) h(pointer) e(to) h(NULL.) 438 3724
-y(*) 95 b(ub) 286 b(\(input\)) 46 b(DOUBLE) g(PRECISION) 438
-3827 y(*) 477 b(If) 47 b(IRANGE=2,) 93 b(the) 47 b(upper) f(bound) h
-(of) g(the) g(interval) e(to) i(be) h(searched) 438 3931
-y(*) 477 b(for) 47 b(eigenvalues.) 92 b(Not) 47 b(referenced) e(if) i
-(IRANGE) f(=) h(1) h(or) f(3,) g(but) 438 4035 y(*) 477
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-(smallest) e(to) i(largest\)) f(of) h(the) 438 4450 y(*) 477
-b(smallest) 45 b(eigenvalue) g(to) i(be) h(returned.) 93
-b(ilb) 47 b(>=) g(1.) 438 4554 y(*) 477 b(Not) 47 b(referenced) e(if) i
-(IRANGE) f(=) h(1) h(or) f(2,) g(but) 438 4658 y(*) 477
-b(must) 46 b(not) h(be) g(a) h(pointer) e(to) h(NULL.) 438
-4865 y(*) 95 b(iub) 238 b(\(input\)) 46 b(INTEGER) 438
-4969 y(*) 477 b(If) 47 b(RANGE=3,) e(the) i(index) g(\(from) f
-(smallest) g(to) h(largest\)) e(of) j(the) 438 5073 y(*) 477
-b(largest) 46 b(eigenvalue) f(to) i(be) g(returned.) 93
-b(min\(ilb,N\)) 45 b(<=) i(iub) g(<=) g(N.) 438 5176
-y(*) 477 b(Not) 47 b(referenced) e(if) i(IRANGE) f(=) h(1) h(or) f(2,) g
-(but) 438 5280 y(*) 477 b(must) 46 b(not) h(be) g(a) h(pointer) e(to) h
-(NULL.) p 90 rotate dyy eop
-%%Page: 26 27
-26 26 bop Fs 150 -116 a(26) 3256 b(P) m(eIGS) p Fk 438
-403 a(*) 95 b(abstol) f(\(input\)) 46 b(DOUBLE) g(PRECISION) 438
-506 y(*) 477 b(The) 47 b(absolute) e(error) i(tolerance) e(for) i(the) g
-(eigenvalues.) 438 610 y(*) 477 b(An) 47 b(approximate) e(eigenvalue) g
-(is) i(accepted) e(as) j(converged) 438 714 y(*) 477
-b(when) 46 b(it) i(is) f(determined) e(to) i(lie) g(in) g(an) g
-(interval) f([a,b]) 438 818 y(*) 477 b(of) 47 b(width) f(less) h(than) g
-(or) g(equal) f(to) 438 1025 y(*) 859 b(ABSTOL) 46 b(+) h(EPS) g(*) 143
-b(max\() 47 b(|a|,|b|) e(\)) j(,) 438 1233 y(*) 477 b(where) 46
-b(EPS) h(is) g(the) g(machine) f(precision.) 93 b(If) 47
-b(ABSTOL) f(is) h(less) g(than) 438 1337 y(*) 477 b(or) 47
-b(equal) f(to) h(zero,) g(then) 94 b(EPS*|T|) g(will) 46
-b(be) i(used) e(in) h(its) g(place,) 438 1440 y(*) 477
-b(where) 46 b(|T|) h(is) g(the) g(1-norm) f(of) h(the) g(tridiagonal) e
-(matrix) h(obtained) 438 1544 y(*) 477 b(by) 47 b(reducing) e(matrix) i
-(A) g(to) g(tridiagonal) e(form.) 438 1752 y(*) 477 b(See) 47
-b("Computing) e(Small) h(Singular) g(Values) g(of) h(Bidiagonal) e
-(Matrices) 438 1856 y(*) 477 b(with) 46 b(Guaranteed) f(High) i
-(Relative) f(Accuracy,") f(by) i(Demmel) f(and) 438 1959
-y(*) 477 b(Kahan,) 46 b(LAPACK) g(Working) g(Note) g(#3.) 438
-2167 y(*) 95 b(meigval) 46 b(\(output\)) f(INTEGER) 438
-2271 y(*) 477 b(The) 47 b(total) f(number) g(of) h(eigenvalues) e
-(found.) 94 b(0) 47 b(<=) g(meigval) f(<=) h(N.) 438
-2374 y(*) 477 b(If) 47 b(IRANGE) f(=) h(1,) 143 b(M) 48
-b(=) f(N,) g(and) g(if) g(RANGE) g(=) g(3,) 143 b(M) 47
-b(=) h(IUB-ILB+1.) 438 2582 y(*) 95 b(vecZ) 190 b(\(output\)) 45
-b(array) i(of) g(pointers) e(to) j(DoublePrecision) 43
-b(\(DoublePreci-) 390 2686 y(sion) k(**\)) 438 2790 y(*) 906
-b(dimension) 46 b(\() h(nvecsZ) f(\)) 438 2893 y(*) 477
-b(On) 47 b(entry,) f(vecZ[i],) g(i) h(=) g(0) h(to) f(nvecsZ-1,) e
-(should) h(point) h(to) g(an) 438 2997 y(*) 477 b(array) 46
-b(of) h(length) f(n.) 438 3205 y(*) 477 b(On) 47 b(exit:) 438
-3412 y(*) 572 b(vecZ[i],) 46 b(i) h(=) h(0) f(to) g(nvecsZ-1,) f
-(points) g(to) h(the) g(i-th) f(eigenvector) 438 3516
-y(*) 572 b(\(as) 47 b(determined) e(by) i(the) g(exit) g(values) f(in) h
-(mapZ\)) f(owned) h(by) g(this) 438 3620 y(*) 572 b(processor.) 438
-3827 y(*) g(The) 47 b(eigenvectors) e(are) h(normalized) f(such) i
-(that:) f(Z'*Z) h(=) h(I.) 438 4035 y(*) 95 b(mapZ) 190
-b(\(input/output\)) 44 b(INTEGER) h(array,) i(dimension) e(\(N\)) 438
-4139 y(*) 477 b(On) 47 b(entry:) 438 4346 y(*) 477 b(mapZ\(i\)) 46
-b(=) h(the) g(id) g(of) g(a) h(processor) d(which) h(has) h(room) g
-(for) g(the) 438 4450 y(*) 954 b(i-th) 47 b(eigenvector,) d(i) k(=) f
-(0) g(to) h(n-1) f(\(current) e(code) 438 4554 y(*) 954
-b(requires) 46 b(this) g(even) h(when) f(computing) g(only) g(some) h
-(eigenvalues.) 438 4658 y(*) 477 b(On) 47 b(exit:) 438
-4761 y(*) 572 b(mapZ\(i\)) 46 b(=) h(the) g(id) h(of) f(the) g
-(processor) e(which) h(actually) g(owns) g(the) h(i-) 390
-4865 y(th) 438 4969 y(*) 1049 b(eigenvector,) 45 b(i) i(=) h(0) f(to) g
-(n-1.) 438 5176 y(*) 95 b(eval) 190 b(\(output\)) 45
-b(DOUBLE) h(PRECISION) g(array,) g(dimension) f(\(N\)) 438
-5280 y(*) 477 b(If) 47 b(INFO) g(=) g(0,) g(the) g(eigenvalues) 93
-b(of) 47 b(the) g(matrix) p 90 rotate dyy eop
-%%Page: 27 28
-27 27 bop Fs 150 -116 a(Chapter) 30 b(4:) 41 b(Calling) 28
-b(Syn) m(tax) 2456 b(27) p Fk 438 299 a(*) 477 b(in) 47
-b(no) g(particular) e(order.) 438 506 y(*) 95 b(iscratch) 45
-b(\(workspace\)) g(INTEGER) h(array,) g(dimension) 438
-610 y(*) 524 b(Must) 47 b(be) g(>=) g(that) g(returned) f(from) g
-(utility) g(routine) g(memreq_) 438 818 y(*) 95 b(iscsize) e(\(input\))
-46 b(INTEGER) 438 922 y(*) 524 b(The) 47 b(number) f(of) i(usable) e
-(elements) f(in) i(array) g("iscratch".) 438 1025 y(*) 524
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-%%Page: 28 29
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-%%Page: 29 30
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-(use) f(the) g(standard) f(algorithm) p Fm 32 w(\(c.f.) 50
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-3402 1136 a(\000) p Fd(T) p Fn 3506 1169 a(:) p Fo 34
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-(erse) h(computations) f(\() i(for) e(parallel) f(\).) 43
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-(for) f(PDSPGV) g(and) g(PDSPGVX) h(are:) p Fk 581 1997
-a(subroutine) 45 b(pdspgv) h(\(ifact,) g(n,) h(matrixA,) f(mapA,) 1488
-2101 y(matrixB,) f(mapB,) i(matZ,) f(mapZ,) g(eval,) 1488
-2204 y(iscratch,) f(iscsize,) h(dblptr,) f(ibuffsz,) 1488
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-(changes) f(the) h(arguments) e(of) i(type) 390 3346
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-(DoublePrecision",) c(i.e.,) 390 3450 y(c) k(vecA,) g(vecB,) f(vecZ) h
-(and) g(dblptr,) f(to) h(type) 390 3553 y(c) g("1-D) g(array) f(of) i
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-(scratch\(*\);) 581 5236 y(double) g(precision) 93 b(dblptr\(*\)) p
-90 rotate dyy eop
-%%Page: 30 31
-30 30 bop Fs 150 -116 a(30) 3256 b(P) m(eIGS) p Fk 390
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-(DoublePrecision",) c(i.e.,) 390 610 y(c) k(vecA,) g(vecB,) f(vecZ) h
-(and) g(dblptr,) f(to) h(type) 390 714 y(c) g("1-D) g(array) f(of) i
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-%%Page: 31 32
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-dyy eop
-%%Page: 32 33
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-%%Page: 34 35
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-(==========================) o(===) o(====) o(====) o(===) o(====) o
-(====) o(===) o(====) o(====) o(===) o(====) 533 4821
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-%%Page: 35 36
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-dyy eop
-%%Page: 36 37
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-dyy eop
-%%Page: 37 38
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-dyy eop
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-90 rotate dyy eop
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-dyy eop
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-(es) g(a) h(\014xed) f(n) m(um) m(b) s(er) f(of) 330
-1350 y(com) m(bined) h(iterations.) 50 b(This) 32 b(pro) s(cess) h(can)
-h(theoretically) f(fail) g(to) h(con) m(v) m(erge) i(to) e(an) g(eigen)
-m(v) m(ector) 330 1460 y(on) c(a) h(degenerate) h(eigen-sub-space.) 330
-1594 y(3\)) c(The) f(error) g(rep) s(orting) f(is) h(b) s(eing) f(done)
-h(on) h(all) e(pro) s(cessors.) 39 b(One) 27 b(should) f(just) h(mak) m
-(e) h(pro) s(cessor) 330 1704 y(0) j(rep) s(ort) f(errors.) 330
-1838 y(4\)) f(The) f(C) g(co) s(des) h(calling) e(C) h(co) s(de) g
-(needs) g(a) h(fortran) f(driv) m(er) f(so) i(that) g(the) g
-(mxsubs.cpp) d(co) s(des) j(get) 330 1948 y(initialized) e(correctly) -8
-b(...SUN) 32 b(common) f(blo) s(c) m(k) f(is) f(...) 330
-2082 y(5\)) 37 b(When) f(solving) f(a) h(tridiagonal) f(problem) f
-(with) h(n) g(=) h(2053) i(on) e(four) f(pro) s(cessors) h(of) g(an) g
-(In) m(tel) 330 2192 y(P) -8 b(ARA) m(GON) 34 b(w) m(e) e(sp) s
-(oradically) e(get) j(large) g(residuals.) 44 b(The) 32
-b(problem) e(is) i(in) f(mxm25,) i(the) g(eigen-) 330
-2301 y(v) m(ector) 43 b(bac) m(k-transformation.) 75
-b(W) -8 b(e) 43 b(ha) m(v) m(e) g(not) f(b) s(een) f(able) g(to) h
-(\014nd) e(an) m(y) i(problems) e(with) h(the) 330 2411
-y(P) m(eIGS) 29 b(co) s(de,) g(and) f(b) s(eliev) m(e) g(that) h(the) g
-(errors) f(o) s(ccuring) f(here) i(are) g(caused) f(b) m(y) h(a) g
-(system) g(problem) 330 2521 y(ha) m(ving) f(to) g(do) g(with) f(the) i
-(use) e(of) p Fk 29 w(") p Fs(virtual) p Fk(") p Fs 25
-w(memory) h(on) g(the) h(no) s(des) e(\(this) g(problem) g(exceeds) i
-(the) 330 2630 y(ph) m(ysical) g(memory) h(a) m(v) -5
-b(ailable) 30 b(on) g(a) h(no) s(de\).) 330 2765 y(W) -8
-b(e) 36 b(appreciate) f(an) m(y) g(advice) f(and) g(rep) s(orts) g(of) h
-(bugs.) 53 b(W) -8 b(e) 35 b(ask) g(the) g(user) f(to) h(mail) f(us) f
-(all) h(of) h(the) 330 2874 y(input) i(parameters) j(and) e(the) h
-(parallel) f(\() h(or) g(serial) f(\)) h(en) m(vironmen) m(t) g(\() g
-(as) h(w) m(ell) e(as) h(\)) g(op) s(erating) 330 2984
-y(system) 31 b(v) m(ersion) e(n) m(um) m(b) s(er.) 330
-3118 y(There) 40 b(are) h(lik) m(ely) e(to) i(b) s(e) f(unkno) m(wn) f
-(bugs) h(in) g(the) g(co) s(de) h(and) f(w) m(e) h(strongly) f
-(recommend) g(that) 330 3228 y(the) d(user) f(run) f(the) h(residual) f
-(and) h(orthogonalit) m(y) h(c) m(hec) m(king) g(routines) e(to) j(c) m
-(hec) m(k) g(the) e(results) g(of) 330 3337 y(computations) 30
-b(whenev) m(er) g(practical.) p 90 rotate dyy eop
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-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) p Fj 46 w(69) p Fr 150 980
-a(C) p Fj 330 1102 a(C) 26 b(co) r(de:) 35 b(b) p 666
-1102 24 4 v 27 w(ortho) p Fc 23 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) g(.) h(.) p Fj 48 w(57) 330 1193 y(C) 26 b(co) r(de:) 35
-b(c) n(holeski) p Fc 17 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) g(.)
-h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) p Fj 43 w(34) 330 1285 y(C) 26 b(co) r(de:) 35 b(ci) p
-678 1285 V 28 w(en) n(try) p Fc 18 w(.) 12 b(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f
-(.) g(.) h(.) f(.) p Fj 44 w(63) 330 1376 y(C) 26 b(co) r(de:) 35
-b(ci) p 678 1376 V 28 w(size) p 825 1376 V Fc 43 w(.) 12
-b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) p Fj
-40 w(64) 330 1468 y(C) 26 b(co) r(de:) 35 b(\014l) p
-687 1468 V 28 w(map) n(v) n(ec) p 966 1468 V Fc 43 w(.) 13
-b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) p Fj 43 w(65) 330 1559 y(C) 26
-b(co) r(de:) 35 b(in) n(v) n(erseL) p Fc 9 w(.) 12 b(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) p Fj 35 w(36) 330 1650 y(C) 26
-b(co) r(de:) 35 b(memreq) p 892 1650 V Fc 44 w(.) 12
-b(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 44 w(62) 330
-1742 y(C) 26 b(co) r(de:) 35 b(mxm25) p Fc 7 w(.) 10
-b(.) j(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p Fj
-32 w(37) 330 1833 y(C) 26 b(co) r(de:) 35 b(mxm5x) p
-Fc 21 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p
-Fj 49 w(39) 330 1925 y(C) 26 b(co) r(de:) 35 b(mxm88) p
-Fc 7 w(.) 10 b(.) j(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p
-Fj 32 w(41) 330 2016 y(C) 26 b(co) r(de:) 35 b(ortho) p
-Fc 22 w(.) 12 b(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 47 w(56) 330 2107 y(C) 26 b(co) r(de:) 35 b(p) r(dsp) r(ev) p
-Fc 21 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p Fj 48 w(18,) 26
-b(20) 330 2199 y(C) g(co) r(de:) 35 b(p) r(dsp) r(evx) p
-Fc 9 w(.) 11 b(.) h(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 34 w(24) 330 2290 y(C) 26 b(co) r(de:) 35 b(p) r(dspgv) p
-Fc 10 w(.) 11 b(.) i(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p
-Fj 35 w(30) 330 2382 y(C) 26 b(co) r(de:) 35 b(pstebz) p
-Fc 22 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 48 w(44) 330 2473 y(C) 26 b(co) r(de:) 35 b(pstein) p
-Fc 11 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) p
-Fj 36 w(47) 330 2564 y(C) 26 b(co) r(de:) 35 b(resid) p
-Fc 14 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) p Fj 39 w(52) 330 2656 y(C) 26 b(co) r(de:) 35 b(residual) p
-Fc 17 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p
-Fj 43 w(54) 330 2747 y(C) 26 b(co) r(de:) 35 b(sfnorm) p
-Fc 15 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p
-Fj 40 w(66) 330 2839 y(C) 26 b(co) r(de:) 35 b(tred2) p
-Fc 24 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 49 w(42) 330 2930 y(C) 26 b(co) r(de:) 35 b(tresid) p
-Fc 17 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) p
-Fj 43 w(50) 330 3021 y(C) 26 b(input) p Fc 16 w(.) 12
-b(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) p Fj 42 w(11) 330 3113 y(C) 26 b(routine) g(c) n(holeski)
-p Fc 6 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 32 w(34) 330 3204 y(c) n(holeski) 26 b(factorization) p
-Fc 11 w(.) 15 b(.) d(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p Fj 36 w(34) p
-Fr 150 3449 a(E) p Fj 330 3570 a(eigensystem:regular) 27
-b(symmetric) p Fc 13 w(.) 10 b(.) i(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) p Fj 38 w(18) 330 3662 y(error) 26 b(handling) p
-Fc 16 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) p
-Fj 42 w(67) p Fr 150 3919 a(F) p Fj 330 4040 a(F77) 27
-b(co) r(de:) 34 b(b) r(ortho) p Fc 18 w(.) 13 b(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) p Fj 43 w(50) 330 4132 y(F77) 27 b(co) r(de:) 34
-b(CI) p 777 4132 V 28 w(ENTR) -6 b(Y) p Fc 11 w(.) 11
-b(.) i(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) g(.) h(.) p Fj 36 w(63) 330 4223 y(F77) 27 b(co) r(de:) 34
-b(ci) p 749 4223 V 29 w(size) p Fc 10 w(.) 13 b(.) f(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) p Fj 36 w(64) 330 4315 y(F77) 27 b(co) r(de:) 34
-b(FIL) p 820 4315 V 28 w(MAPVEC) p Fc 8 w(.) 12 b(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 33 w(64) 330 4406 y(F77) 27 b(co) r(de:) 34 b(FMEMREQ) p
-Fc 15 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) p Fj 40 w(61) 330 4497 y(F77) 27
-b(co) r(de:) 34 b(mxm25) p Fc 7 w(.) 11 b(.) i(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) p Fj 33 w(37) 330 4589 y(F77) 27 b(co) r(de:) 34
-b(mxm5x) p Fc 6 w(.) 10 b(.) j(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p
-Fj 32 w(37) 330 4680 y(F77) 27 b(co) r(de:) 34 b(mxm88) p
-Fc 7 w(.) 11 b(.) i(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p
-Fj 33 w(37) 2205 614 y(F77) 26 b(co) r(de:) 35 b(ortho) p
-Fc 23 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p
-Fj 48 w(50) 2205 707 y(F77) 26 b(co) r(de:) 35 b(PDSPEV) p
-Fc 8 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) p Fj 34 w(18) 2205
-799 y(F77) 26 b(co) r(de:) 35 b(p) r(dsp) r(evx) p Fc
-9 w(.) 12 b(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 35 w(18) 2205
-891 y(F77) 26 b(co) r(de:) 35 b(p) r(dspgv) p Fc 10 w(.) 12
-b(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 36 w(29) 2205
-983 y(F77) 26 b(co) r(de:) 35 b(PDSPGVX) p Fc 12 w(.) 12
-b(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) p Fj 38 w(29) 2205 1075 y(F77) 26
-b(co) r(de:) 35 b(PSTEBZ) p Fc 14 w(.) 14 b(.) e(.) g(.) h(.) f(.) g(.)
-h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 40 w(43) 2205 1167 y(F77) 26 b(co) r(de:) 35 b(resid) p
-Fc 14 w(.) 13 b(.) g(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 40 w(49) 2205 1260 y(F77) 26 b(co) r(de:) 35 b(residual) p
-Fc 18 w(.) 13 b(.) f(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p Fj
-43 w(49) 2205 1352 y(F77) 26 b(co) r(de:) 35 b(tresid) p
-Fc 18 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) p
-Fj 43 w(49) 2205 1444 y(fortran) 26 b(input) p Fc 18
-w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 44 w(10) p Fr 2025 1705 a(G) p Fj 2205 1829 a(generalized) 27
-b(symmetrix) c(eigensolv) n(er) p Fc 12 w(.) 14 b(.) e(.) g(.) h(.) f
-(.) g(.) h(.) p Fj 37 w(29) p Fr 2025 2090 a(I) p Fj
-2205 2213 a(in) n(v) n(erse) 25 b(of) i(lo) n(w) n(er) f(triangular) h
-(matrix) p Fc 19 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f(.) p
-Fj 45 w(36) p Fr 2025 2475 a(M) p Fj 2205 2598 a(matrix) 25
-b(m) n(ultiplication) p Fc 24 w(.) 12 b(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p
-Fj 50 w(37) 2205 2690 y(MPI) 26 b(Use) p Fc 15 w(.) 13
-b(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) p Fj 41 w(13) p Fr 2025 2939 a(O) p Fj 2205
-3062 a(o) n(v) n(erview) p Fc 20 w(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) p
-Fj 47 w(3) p Fr 2025 3311 a(P) p Fj 2205 3434 a(pstebz) p
-Fc 21 w(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) p Fj 47 w(43) 2205 3526
-y(pstein) p Fc 9 w(.) h(.) f(.) g(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.)
-h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g
-(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p Fj 35 w(47) p
-Fr 2025 3788 a(R) p Fj 2205 3911 a(residual) 26 b(and) g(orthogonalit) n
-(y) g(c) n(hec) n(ks) p Fc 21 w(.) 13 b(.) f(.) g(.) h(.) f(.) g(.) h
-(.) p Fj 47 w(49) p Fr 2025 4172 a(S) p Fj 2205 4296
-a(symmetric) 24 b(input) p Fc 15 w(.) 11 b(.) i(.) f(.) g(.) g(.) h(.) f
-(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h
-(.) f(.) g(.) p Fj 41 w(11) p Fr 2025 4557 a(T) p Fj
-2205 4680 a(tred2) p Fc 22 w(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.)
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-(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) g(.) h(.) f(.) p
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-dyy eop
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-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g
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-Fs 56 w(29) 449 3474 y(4.4) 92 b(Lev) m(el) 31 b(I) s(I) e(Subroutines)
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-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) p Fs
-45 w(34) 748 3583 y(4.4.1) 93 b(Choleski) 28 b(F) -8
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-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p
-Fs 55 w(34) 748 3802 y(4.4.2) 93 b(In) m(v) m(erse) 30
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-(.) p Fs 58 w(36) 748 3912 y(4.4.3) 93 b(Matrix) 30 b(Multiplication) p
-Fa 17 w(.) 12 b(.) j(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) p
-Fs 46 w(37) 748 4022 y(4.4.4) 93 b(TRED2:) 41 b(Householder) 29
-b(reduction) g(of) i(a) g(symmetric) 930 4131 y(matrix) e(to) i
-(tridiagonal) e(form) p Fa 16 w(.) 14 b(.) i(.) f(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) p Fs 45 w(42) 748 4241 y(4.4.5) 93 b(PSTEBZ) 29
-b(eigen) m(v) -5 b(alues) 30 b(of) g(real) g(symmetric) g(tridiagonal)
-930 4350 y(matrix) p Fa 21 w(.) 14 b(.) h(.) g(.) g(.) g(.) g(.) g(.) g
-(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) p Fs 51 w(43) 748 4460 y(4.4.6) 93
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-(tridiagonal) 930 4570 y(matrix) p Fa 21 w(.) 14 b(.) h(.) g(.) g(.) g
-(.) g(.) g(.) g(.) h(.) f(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g
-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p Fs 51 w(47) 748
-4679 y(4.4.7) 93 b(Residual) 28 b(and) i(Orthogonalit) m(y) g(c) m(hec)
-m(ks) p Fa 16 w(.) 17 b(.) e(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.)
-g(.) g(.) g(.) p Fs 46 w(49) p Fr 330 4922 a(5) 135 b(Utilites) p
-Fb 13 w(.) 22 b(.) d(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h
-(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h
-(.) f(.) h(.) f(.) g(.) h(.) p Fr 58 w(61) p Fs 449 5059
-a(5.1) 92 b(FMEMREQ) 31 b(and) e(memreq) p 1671 5059
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-(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) g(.) p
-Fs 44 w(63) p 90 rotate dyy eop
-%%Page: -2 75
--2 74 bop Fs 150 -116 a(ii) 3294 b(P) m(eIGS) p Fr 330
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-(.) f(.) h(.) f(.) h(.) f(.) g(.) h(.) f(.) h(.) f(.) h(.) f(.) g(.) h
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-Fr 85 w(71) p 90 rotate dyy eop
-%%Trailer
-end
-userdict /end-hook known{end-hook}if
-%%EOF
diff --git a/src/peigs/doc/peigs.texi b/src/peigs/doc/peigs.texi
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--- /dev/null
+++ b/src/peigs/doc/peigs.texi
@@ -0,0 +1,3943 @@
+\input texinfo               @c             -*- Texinfo -*-
+@finalout
+@setfilename peig.info
+@c
+@c This file documents the parallel code ``PeIGS''
+@c
+@c Copyright (c) 1993, 1994, 1995 Battelle Memorial Institute
+@c
+@c
+
+@ifinfo
+@format
+START-INFO-DIR-ENTRY
+* PeIGS.
+END-INFO-DIR-ENTRY
+@end format
+@end ifinfo
+
+@syncodeindex ky cp
+@syncodeindex fn cp
+
+@setchapternewpage odd
+@settitle PeIGS
+@titlepage
+@title Parallel Eigensystem Solver
+@subtitle PeIGS Version 2.1, rev. 0.0
+@sp 1
+@subtitle July 28, 1995
+@author David Elwood, George Fann and Richard Littlefield
+@author Pacific Northwest Laboratory
+@end titlepage
+@tex
+% {\parskip=0pt \hfill CMG \par
+% \hfill edited by George Fann\par}
+@end tex
+
+@page
+@vskip 0pt plus 1filll
+@noindent
+Copyright @copyright{} 1993, 1994, 1995 Battelle Memorial Institute.
+
+@noindent
+DISCLAIMER
+ 
+@noindent
+This material was prepared as an account of work sponsored by an
+agency of the United States Government.  Neither the United States
+Government nor the United States Department of Energy, nor Battelle,
+nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR
+ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY,
+COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
+SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT
+INFRINGE PRIVATELY OWNED RIGHTS.
+
+
+@noindent
+ACKNOWLEDGMENT
+ 
+@noindent
+This software and its documentation were produced with Government
+support under Contract Number DE-AC06-76RLO-1830 awarded by the United
+States Department of Energy.  The Government retains a paid-up
+non-exclusive, irrevocable worldwide license to reproduce, prepare
+derivative works, perform publicly and display publicly by or for the
+Government, including the right to distribute to other Government
+contractors.
+
+@ifinfo
+
+@node Top
+@top PeIGS
+
+This file describes version 2.0 of PeIGS.
+
+@menu
+* Overview::                    What is PeIGS?
+* Installing PeIGS::            Installing PeIGS
+* Content of PeIGS::            Using PeIGS.
+* Syntax::                      PeIGS Calls
+* Utilities::                   PeIGS Utilities
+* Error Handling                Error Handling
+* Index::                       Index
+@end menu
+@end ifinfo
+
+@node Overview
+@chapter  PeIGS: an overview
+@cindex overview
+
+PeIGS is a collection of commonly used linear algebra subroutines 
+for computing the eigensystem of
+the real standard symmetric eigensystem problem
+@tex
+$
+{\bf Ax = \lambda x}
+$
+@end tex 
+and the general
+symmetric eigensystem problem
+@tex
+$
+{\bf Ax = \lambda B x}
+$
+@end tex
+where @b{A} and @b{B} are dense and real matrices with @b{B} positive definite
+and
+@tex
+$
+\lambda
+$
+@end tex 
+is an eigenvalue corresponding to eigenvector @b{x}.  The intended
+computer architecture is a parallel message passing computer or
+a @b{homogeneous} network of workstations.  The current code is written in C and Fortran
+77 with message passing.  Subroutine calls are supported in Fortran 77
+and in C.  The PeIGS program is in the public domain.
+
+@section Problems that PeIGS can Solve
+
+PeIGS can solve problems in linear algebra that are associated with the
+general symmetric and the standard symmetric eigensystem problems.
+PeIGS can also handle associated computations such as the Choleski
+factorization of positive definite matrices in packed storage format and
+linear matrix equations involving lower and upper triangular matrices in
+distributed packed row/column storage.
+
+Dense and real matrices are assumed throughout in the computation.  Only
+double precision is currently supported.
+
+@section Computers for which PeIGS is Suitable
+
+PeIGS is designed for parallel and distributed memory computers with a
+high startup time for communication.  The Intel Paragon and the IBM
+SP-1 are examples of such parallel computers.  Workstations linked
+together using network message passing software, such as Robert
+Harrison's @cite{TCGMSG} @footnote{Harrison, R.J., "Portable tools and
+applications for parallel computers," Int. J. Quantum Chem., 40(1991),
+pp.847-863. TCGMSG can be obtained via anonymous ftp from
+@b{ftp.tcg.anl.gov} in the directory @b{/pub/tcgmsg}}, are also examples
+of such "parallel computers." PeIGS can be also be used on shared memory
+computers and on vector computers using the software TCGMSG.  PeIGS also runs
+using MPI.
+
+The programming model used by PeIGS is single program multiple data
+(SPMD).
+
+@section BLAS and Floating Point Computations
+
+PeIGS has been written so that most of the floating point
+computations are performed by calls to the Basic Linear Algebra
+Subprograms(BLAS) library @footnote{Dongarra J. et. al. A proposal
+for an Extended Set of Fortran Basic Linear Algebra Subprograms, NAG
+report TR3/86, NAG Limited, Oxford, 1986.  The BLAS library is
+available from netlib at @b{netlib2.ornl.gov}}.  Extremely efficient
+machine specific BLAS are available for many of today's computers.  Such
+a machine specific BLAS library is necessary for achieving high
+performance for floating point computations on many of today's RISC
+processors.
+
+
+@section Algorithms
+
+The numerical algorithms implemented are standard with the exception of a
+subspace inverse iteration and reorthogonalization scheme for finding
+basis vectors for degenerate eigen-subspaces@footnote{Fann, G. and
+Littlefield, R., "Parallel Inverse Iteration with Reorthogonalization",
+Proceeding of the 6th SIAM Conference on Parallel Processing for
+Scientific Computing, SIAM, 1993} @footnote{Fann, G., R. Littlefield, and
+D. Elwood, "Performance of a Fully Parallel Dense Real Symmetric Eigensolver
+in Quantum Chemistry Applications", in High Performance Computing Symposium
+1995, Proceedings of the 1995 Simulation Multiconference, The Computer
+ Simulation Society}. 
+In particular, inverse iteration to convergence is performed on all of the
+eigenpairs in a cluster in a perfectly parallel fashion.
+Orthogonalization is then performed in
+parallel using all the processors storing the unconverged eigenvectors
+of the cluster.  Exactly two iterations of "inverse iteration followed by 
+orthogonalization" are always done.  The key here is that two iterations of
+modified Gram-Schmidt are used in the first orthogonalization.
+This algorithm usually yields highly orthogonal
+eigenvectors, but this is not guaranteed to always be the case since a
+convergence test is not currently done.
+
+One feature of PeIGS is that only
+processors holding some matrix elements participate in the computation.
+Other processors are free to work on other problems.  The PeIGS data
+layout is a column/row wrapping according to a list of processors
+marking the processors that own the columns/rows.  Most of the algorithms
+are based on panel-blocked computation strategies with the exception
+of the choleski factorization and the lower triangular inverse computations.
+
+All the algorithms coded are described in
+
+@itemize
+
+@item
+Anderson, E. et. al. "LAPACK User's Guide,", SIAM, 1992.
+
+@item
+Dahlquist, G. et. al.,"Numerical Methods," Prentice Hall, 1974.
+
+@item
+Golub, G. and Charles Van Loan, "Matrix Computations,", Johns Hopkins, 1993.
+
+@item
+Isaacson, E. and H.B. Keller, "Analysis of Numerical Methods," Wiley, 1966.
+
+@item
+Parlett, B., "Symmetric Eigenvalue Problem," Prentice Hall, 1980.
+
+@item
+Wilkinson, J.H., "Algebraic Eigenvalue Problem," Oxford, 1988.
+
+@end itemize
+
+@section Portability
+
+This package is self-contained with the exception of the processor
+specific libraries for the BLAS.  We provide Fortran versions of
+the BLAS and LAPACK routines that are used by PeIGS.  It is currently
+intended for cross development and cross compilation using Unix
+as the host environment and GNU utilites.
+
+The communication calls are made through a set of code wrappers over
+the basic message passing provided by some of the distributed
+memory parallel computers and TCGMSG.  For the distributed
+memory computers we do support native message passing provided
+by the Intel iPSC_860, and Touchstone DELTA.  We also support
+an interface to TCGMSG and to MPI.
+
+The installation procedure creates a BLAS library and a LAPACK
+library.  The user can replace these libraries with a more efficient
+optimized library or perhaps newer versions of the BLAS and LAPACK
+libraries.  The user should be aware that there may be changes in the
+calling syntax of the latest LAPACK that may be incompatible with the
+LAPACK included here.  The LAPACK codes that are included here are dated
+( Sept. 30, 1994 ). The subdirectory @b{/src/f77}
+contains a number of "fixed" codes originating from LAPACK.  These
+"fixed" codes have the same LAPACK name with a number after their file
+name (as is the case with their subroutine name) to distinguish them
+from the original LAPACK codes.  @b{The INSTALL file in the top level of
+the PeIGS directory supersede the following installation procedure}.
+
+@section Support
+
+We currently support the PeIGS library routines that are documented in
+the next chapter.  All of the communication subroutines are supported
+in the context of providing communication calls used by the linear
+algebra subroutines.  We support the package in  the sense that reports
+of bugs, errors or poor performance will get our immediate attention. 
+We will try to solve your problems and will provide bug fixes.
+
+@section Thanks
+
+Our thanks go out to all who helped to improve this work.  In particular,
+we thank Robert Harrison and Eduardo Apra for assisting us in
+understanding the chemistry problems and their associated spectra. We
+thank Jaroslaw Nieplocha for his patience in recording and observing
+various mistakes and obscurities in the manual.  We thank Elizabeth
+Jessup and Ken Bube for advice and strategies.  All mistakes are our own.
+
+We thank the Free Software Foundation for developing software tools that
+made our work easier.
+
+We thank the Concurrent Supercomputing Consortium for providing access
+to the Intel Touchstone DELTA and Intel Paragon. This work is
+deliverable 263100AA24 of the WBS 2.6.3.1 EMSL construction subtask at
+the Battelle Pacific Northwest Laboratory.
+
+@chapter Installation
+
+This is a short synopsis of how to install PeIGS on a target system.
+@b{The user should consult the INSTALL file in the top level PeIGS
+directory for up to date information regarding the installation
+procedure.}  We currently only support installation on Unix systems with
+the resources listed below for installing PeIGS.  The library codes and
+the test programs are created using @b{Makefile}s.  All machine specific
+data is contained in the @b{DEFS} file in the main PeIGS directory. 
+Each subdirectory has a @b{Makefile} which "includes" the @b{DEFS} file. 
+Because the @b{Makefile}s use @b{ifeq} conditionals,
+the GNU make version 3.68 or higher from the Free Software Foundation is
+required as the @b{make} utility.  If this is not available to the
+installer then the installer needs to edit @b{DEFS} and the various
+@b{Makefiles}
+and comment out the @b{ifeq} and @b{endif} statements and leave the appropriate
+lines for the intended system.  @footnote{GNU make is available via
+anonymous ftp from @b{prep.ai.mit.edu:18.71.0.38} in the directory
+@b{/pub/gnu} as @b{make###.tar.gz}.}
+The @b{DEFS} file currently has
+a list of workstations and parallel computers and their corresponding
+compilation switches.  Most of the currently available distributed
+memory parallel computers are on this list: Cray T3D, IBM SP-1/2, Intel
+DELTA, Intel Paragon, SGI PowerChallange, Kendall Square Research KSR-2.
+@b{Homogeneous} networks of workstations are also support via TCGMSG or MPI.
+
+
+Thus, the following software resources are needed to make the library:
+
+@itemize
+
+@item   1. ANSI-C compatible C compiler
+
+@item   2. Fortran 77 compiler
+
+@item   3. GNU make utility,  version 3.68 and higher.
+
+@end itemize
+
+We assume that all Fortran callable subroutines have a trailing
+underscore at the end of their name in the name-space.  Thus, we assume
+that C subroutines call Fortran subroutines using subroutine names with
+a trailing underscore added to the end of their name, e.g. @b{f77name_}.
+We also assume that a Fortran subroutine calls a C subroutine using a
+subroutine name with a trailing underscore added to the end of their
+name, e.g. @b{call cname_}.  Users of IBM AIX RS6000 version 3 systems
+must add the @b{-qextname} or @b{-qEXTNAME} options to the @b{xlf}
+compiler or to the @b{f77} compiler.  Users of HP9000 HP-UX version 9.0
+or higher must add @b{+ppu} as an option to the HP @b{f77} compiler.  Users
+of other dialects of Unix should consult their language manuals or
+system gurus for the appropriate options.  A separate makefile has been
+added for the users of the IBM RS6000 without an installed GNU.  The
+user is advised to read the INSTALL file and the DEFS files in the PeIGS
+directory.
+
+In many of the calls to C subroutines from Fortran we assume that the C
+@b{double} is the same size as the Fortran @b{double
+precision}.  This is not a serious obstacle since many Fortran
+compilers and C compilers have @b{8} byte switches for @b{real*8}
+computataions.  Also, we assume that the address to double precision
+numbers is less than or equal to the size of a double precision number.
+In many of the Fortran to C interface codes we recast some of the double
+precision scratch spaces as pointers to double precision numbers.  
+The user should also check whether the intended "C" and
+Fortran compilers are compatible in integer and integer pointers sizes.
+For example, on machines with 8 bytes for both @b{int} and @b{long int}
+it is important that the Fortran integer also be 8 bytes.  This is a
+common problem when installing PeIGS.  
+
+In h/blas_lapack.h we have tried to deal with some of the computers, for
+example, Cray T3D and the KSR2 where the single precision computation is
+performed in 64 bits of precision.  
+
+PeIGS uses machine specific arithmetic constants 
+( obtained from LAPACK's @b{dlamach} and @b{slamch} )
+in a number of places.  These constants are defined in h/blas_lapack.h.
+
+You will probably obtain this library as a compressed tar file named
+@b{peigsXY.tar.Z}, where X.Y is the version number.
+
+To build PeIGS on a Unix system using @b{csh}:
+
+@itemize @minus
+
+@item type @b{make -v} to make sure that you are using the GNU make utility.
+
+@item uncompress the file @b{peigsXY.tar.Z} by typing @b{uncompress peigsXY.tar.Z} which will create a tar file called @b{peigsXY.tar}.
+
+@item untar the file peigsXY.tar by typing @b{tar xvf peigsXY.tar}.  This will create a directory called
+@b{peigsX.Y} with a number of subdirectories and a file called @b{DEFS}.
+
+@item scan through the file @b{DEFS} using your favorite editor to see if your
+target parallel computer is supported.  Make the appropriate changes, if
+necessary, for the compilers, directory paths, compiler options and
+library options.  If you want to use MPI, rather than the default of TCGMSG
+or Intel NX, then follow the directions in @b{DEFS} about MPI use.
+
+@item save the corrected file @b{DEFS}.
+
+@item set the environment variable @b{TARGET}.  For example, for the iPSC_860, the
+installer would type @b{ setenv TARGET iPSC_860}.
+
+@item Check the file @b{PEIGSDIR/h/blas_lapack.h} to see if the machine
+parameters are defined for the target computer.  If not, then the user must
+define his own parameters.  To do this go to the @b{example} directory and
+type "make teslamach" to generate the executable code teslamch.  
+Run teslamch on one node of the intended
+parallel machine.  The code reports the machine arithmetic parameters
+that need to be inserted into @b{PEIGSDIR/h/blas_lapack.h}.  On
+machines that use 8 bytes for single precision calculations,
+e.g. Cray T3D, the user must also insert @b{CODEOBJ= SINGLE} in the
+@b{DEFS} file so that @b{make} can build the single precision fortran
+codes in @b{PEIGSDIR/src/f77}.  On other machines the user must set
+@b{CODEOBJ= DBLE}.
+
+@item type the command @b{make}.  The libraries @b{libblas.a}, @b{liblapack.a}
+and @b{libpeigs.a} will now be built.
+
+@end itemize
+
+Compiler optimization can cause errors and unexpected results in certain
+situations.  We handle this in the @b{Makefile}s by having the files that
+we know do not optimize well compile without optimization.  The user is
+advised that much of our C utility codes fail to function with the GNU
+@b{gcc} compiler with the @b{-O2} optimization.  Some of the utility
+codes also failed to function correctly with the Portland Group's
+@b{icc} compiler with the @b{-O3} optimization option.  We are currently
+trying to remedy this situation.  @b{The user is advised that the latest
+installation instruction is located in the INSTALL file at the top of
+the peigs directory.}
+
+@chapter Content: Code Functionalities and Data Structure
+
+This section lists the subroutines in PeIGS and their functionalities.
+PeIGS is designed using the bottom up approach.  Each subroutine is
+built up on more basic routines.  At the top level are drivers to solve
+the symmetric eigensystem problems.  The second level contains
+factorization and linear algebra subroutines that are required by the
+eigensystem solvers.  The last level contains internal PeIGS routines
+and utilites for managing communications, list processing, and error
+checking.  In terms of data structure, the C routines are the most
+flexible since all the procedure arguments are pointers or one
+dimensional arrays of pointers.  Thus, in many applications, minimal data
+movements are required to use these subroutines since no copying or data
+movements are needed.  One only needs to set the address to the correct
+data positions.
+
+This chapter is organized in terms of subroutine and data
+structure.  Section 3.1 summarizes the routines that are supported in
+this version of PeIGS.  Section 3.2. describes how the input data are
+expected in Fortran and in C.  We assume that the reader is familiar
+with column distribution of data@footnote{Golub, Gene H. and Charles F.
+Van Loan, "Matrix Computations," 2nd ed, Johns Hopkins University Press,
+1989.}.
+
+@section Summary
+
+Let us summarize the subroutines and their functions. The following is a
+short list of the supported routines in PeIGS.  These subroutines are
+protected from possible communication deadlock by enforcing the following
+rules.  In the generalized eigenproblem the set of processors storing the
+matrix @b{A}, the matrix @b{B} and the eigenvectors @b{Z} 
+must be the same set of processors.  In the standard eigenproblem the set
+of processors storing the matrix @b{A} and the eigenvectors @b{Z} 
+must be the same set of processors.  This is not the same
+as the data distribution being the same.  It means that the @b{set} of
+processors holding one matrix must be the same as the set of processors
+holding any other matrix.
+
+If you are solving
+the real symmetric eigensystem problem
+@tex
+$ {\bf Ax = \lambda x} $
+@end tex
+the processors holding the columns of
+matrix @b{A}, and the processors holding the eigenvectors @b{X} are
+required to be the same set or the processors holding eigenvectors of
+@b{X} must be a subset of those holding columns of @b{A}.  This mild
+restriction is currently necessary to avoid possible race conditions.
+Using such input restriction and no buffering assumptions PeIGS can be
+used on strong message typing message passing software (e.g.  TCGMSG) --
+with no message queues or buffers. The user can, of course, use other
+routines in PeIGS but at their own risk. Some of the unsupported and
+internal PeIGS routines, with certain data distributions and
+insufficient message buffer space, may encounter communication deadlock.
+In this release, we assume that all the matrices @b{A} and @b{B} for the
+general eigensystem problems and the standard symmetric eigensystem
+problems with matrix of eigenvectors @b{Z} share the same set of
+processors for their data distributions.  @footnote{For those wanting a
+subset of the eigenvalues and the eigenvectors, the user is asked to use
+@b{FMEMREQ} and @b{memreq_} to allocate storage space.  This is not good
+if the user only wants a small fraction of the eigenpairs. We are
+current working on removing this bug.}
+
+Level 1 drivers:
+
+@itemize @minus
+@item
+PDSPGV : General real symmetric eigensystem solver
+@item
+PDSPGVX: General real symmetric eigensystem solver
+         w/selected eigenvectors and eigenvalues
+
+@item
+PDSPEV: Standard real symmetric eigensystem solver
+@item
+PDSPEVX: Standard real symmetric eigensystem solver
+        w/selected eigenvectors and eigenvalues
+
+@item
+PDSPTRI: Symmetric tri-diagonal eigensystem solver
+
+@end itemize
+
+Level 2 drivers:
+
+@itemize @minus
+@item
+CHOLESKI: submatrix Choleski factorization@footnote{Geist, G.A. and M.T. Heath, "Matrix Factorization on
+a Hypercube Multiprocessor", in Hypercube Multiprocessors 1986, SIAM, Philadelphia, 1986, pp. 161-180}.
+
+@item
+INVERSEL: the inverse of a lower triangular matrix in column distributed format.
+
+@item
+MXM*: a variety of matrix multiplication routines for matrices with different
+        shapes and column/row distributions.
+
+@item
+TRED2: column distributed Householder reduction of a symmetric
+       matrix to tri-diagonal form ( only the C version).
+
+@item
+PSTEBZ: a parallel version of LAPACK's DSTEBZ routine for computing
+        the eigenvalues of real tridiagonal matrices using bisection.
+
+@item
+PSTEIN: a parallel subspace iteration method for finding eigenvectors
+	of symmetric tridiagonal matrices.  Computations
+        involving clusters are statically scheduled.
+
+@item
+TRESID: a parallel routine for computing the residual of the tridiagonal
+        eigenproblem.
+
+@item
+RESID: a parallel routine for computing the residual of the standard 
+       eigenproblem.
+
+@item
+RESIDUAL: a parallel routine for computing the residual of the generalized
+          eigenproblem.
+
+@item
+ORTHO: a parallel routine for testing the orthogonality of eigenvectors
+
+@item
+BORTHO: a parallel routine for testing the B-orthogonality of eigenvectors
+        for the generalized eigenproblem
+
+@end itemize
+
+@section Data Layout
+
+From the user's point of view PeIGS' data structure is essentially
+column(row) wrapping according to a list.  By this we mean that
+a matrix is partitioned into columns (rows) with an integer array
+@b{map} describing which processor holds column ( row ) @b{i}.  For
+example, @b{map(i) = p} means that processor @b{p} stores column ( row )
+@b{i}.  When using MPI this definition is changed slightly.  See the
+subsection on using MPI for more details on this case.
+
+The data layout is used in a compatible way in the PeIGS subroutines.
+The data structure for each routine can also be used as input to another
+PeIGS subroutine without remapping.  Of course, for optimal performance
+the user is advised to minimize communication.
+
+The follow subsections describes how to input data from a given
+processor's point of view.  We hope that the examples are informative.
+
+@subsection Fortran Data Structure
+@cindex fortran input
+
+Let us show how the following 4 by 4 matrix can be @b{row mapped} on 2 processors
+(processor 0 and processor 1) in Fortran using our structure.  Let @b{mapA} be
+the integer array describing processor numbers for the distribution of the matrix.
+
+@example
+                                1   2   3   4 
+                                5   6   7   8
+                                9  10  11  12
+                                13 14  15  16
+@end example
+
+
+If we put row 1 and row 4 on processor 0 and row 2 and row 3
+on processor 1, the contents of the array @b{mapA} on both processors is
+
+@tex
+{\bf mapA } : 0 \  1 \ 1 \ 0
+@end tex
+
+The content of the one dimensional storage array for @b{matrixA} on processor 0 is
+
+@tex
+{\bf proc 0: matrixA}: 1 \ 2 \ 3 \ 4 \ 13 \ 14 \ 15 \ 16
+@end tex
+
+The content of the one dimensional storage array for @b{matrixA} on processor 1 is
+
+@tex
+{\bf proc 1: matrixA}: 5 \ 6 \ 7 \ 8 \ 9 \ 10 \ 11 \ 12 
+@end tex
+
+This is the array storage that is expected as input by the Fortran drivers.
+
+@cindex symmetric input
+
+For symmetric matrices , we use the packed storage format.  Here is an
+example of a symmetric matrix @b{A} column decomposed and stored using
+its lower triangular part.
+
+@example
+                                1
+                                5   6
+                                9  10  11
+                                13 14  15  16
+@end example
+
+If we put columns 1 and 4 on processor 0 and columns 2 and 3
+on processor 1, the contents of the array @b{mapA} on both processors are
+
+@tex
+{\bf mapA } : 0 \  1 \ 1 \ 0
+@end tex
+
+The content of the one dimensional storage array for @b{matrixA} on processor 0 is
+
+@tex
+{\bf proc 0: matrixA}: 1 \ 5 \ 9 \ 13 \ 16
+@end tex
+
+The content of the one dimensional storage array for @b{matrixA} on processor 1 is
+
+@tex
+{\bf proc 1: matrixA}: 6 \ 10 \ 14 \ 11 \ 15
+@end tex
+
+This is the array storage format and the mapping format that is expected
+as input for the symmetric matrices @b{A} and @b{B} in the the
+symmetric eigensystem solvers @b{PDSPEV}, @b{PDSPGV}, @b{PDSPEVX} and @b{PDSPGVX}.
+
+@subsection C Data Structure
+@cindex C input
+
+The reader can disregard this section if Fortran is the language
+of choice.  Since the C user can call Fortran or C subroutines
+the information in the last section may be useful to the C programmer.
+
+All of the input parameters for C subroutines in PeIGS are pointers.  For
+the matrix @b{A} above, the input for the C subroutine requires that
+the matrix be presented as a one dimenesional array of pointers @b{ptr}.
+Each pointer @b{ptr[i]} points to the storage address of the first element
+of the i-th column owned by the processor.  An example is given below.
+
+Again consider the following matrix.
+@example
+                                1   2   3   4 
+                                5   6   7   8
+                                9  10  11  12
+                                13 14  15  16
+@end example
+
+If we distribute columns 1 and 4 on processor 0 and columns 2 and 3
+on processor 1, the contents of the array @b{mapA} on both processors are
+
+@tex
+$$
+{\bf mapA } : 0 \  1 \ 1 \ 0
+$$
+@end tex
+
+Let us use the notation @b{mem-address(i)} to denote the memory location of
+the first element in column i.  @b{We assume that the data for column i are stored
+in consecutive memory locations.}
+
+The content of the one dimensional array of pointers @b{ptr} on processor 0 is
+@tex
+$$
+{\bf proc 0: ptr: mem-addr(1) \  \  mem-addr(4) }
+$$
+@end tex
+and,
+the content of the one dimensional array of pointers @b{ptr} on processor 1 is
+is
+@tex
+$$
+{\bf proc 1: ptr: mem-addr(2) \ \  mem-addr(3) }
+$$
+@end tex
+
+Notice that @b{ptr[0]} stores the starting address of column 1 and @b{ptr[1]} stores the
+starting address of column 4.  This is because column 4 is the second column of @b{A} that
+processor 0 owns.
+
+
+If we regard @b{ptr[0]} and @b{ptr[1]} as a C array then the contents of
+these arrays on processor 0 will be
+
+@tex
+$$
+{\bf proc 0: ptr[0]}: 1 \ 5 \ 9 \ 13
+$$
+@end tex
+@tex
+$$
+{\bf proc 0: ptr[1]}: 4 \ 8 \ 12 \ 16
+$$
+@end tex
+
+For symmetric matrices , we use the packed storage format.
+Here is an example of the input data for a column distributed symmetric matrix stored
+using only its lower triangular part.
+
+@example
+                                1
+                                5   6
+                                9  10  11
+                                13 14  15  16
+@end example
+
+If we put columns 1 and 4 on processor 0 and columns 2 and 3
+on processor 1, the contents of the array @b{mapA} on both processors are
+
+@tex
+$$
+{\bf mapA } : 0 \  1 \ 1 \ 0
+$$
+@end tex
+
+The content of the one dimensional pointer array @b{ptr} array for @b{matrixA} on processor 0 is
+
+@tex
+$$
+{\bf proc 0: ptr: mem-addr(1) \  \ mem-addr(16) }
+$$
+@end tex
+
+The content of the one-dimensional pointer array @b{ptr} on processor 1 is
+
+@tex
+$$
+{\bf proc 1: ptr: mem-addr(6) \  \ mem-addr(11) }
+$$
+@end tex
+
+This is the content of the one-dimensional array of pointers that is
+expected as input by the C subroutines.  In particular, the matrix @b{A}
+and @b{B} in the general symmetric and regular symmetric eigensolvers (
+@b{PDSPEV} and @b{PDSPGV} ) are expected in this format as input.
+@footnote{@b{Note:} In the header files of our code we use the term
+"double pointer."  This term is confusing and the user should substitute
+this with a " 1-D array of pointers to double precision numbers."}
+
+@subsection MPI Use
+@cindex MPI Use
+
+The reader can disregard this section if they are using TCGMSG or Intel NX
+for communication.
+
+The PeIGS implementation of MPI does NOT support @b{heterogeneous} networks
+of computers, but DOES support @b{homogeneous} networks of computers.  In
+particular, MPI never knows the real data type of the message, a generic
+MPI_BYTE type is used by PeIGS, hence MPI cannot correctly deal with different
+binary representations of data on different computers.
+
+PeIGS does not use MPI communicators explicitly.  Instead, to use MPI one
+simply changes the definition of the @b{map} arrays slightly.  In particular,
+when using MPI @b{map(i) = p} means that column (row) @b{i} is stored
+on the processor which has @b{rank p} in the @b{MPI_Comm_World}
+communicator.  Everything else is identical to the non-MPI case.
+The processors owning a matrix may be part of a communicator other
+than @b{MPI_Comm_World}, but the ranks stored in the @b{map} arrays MUST
+be the ranks of the processors in the @b{MPI_Comm_World} communicator.
+The PeIGS routines then do all communication using the 
+@b{MPI_Comm_World} communicator, but restricting communication to only those
+processors listed in one of the @b{map} arrays passed to the PeIGS routines.
+
+
+
+@chapter Calling Syntax
+
+@section Level I Subroutines
+
+The PeIGS package has three main routines: @b{PDSPGVX}, @b{PDSPEVX}, and
+ @b{PDSPTRI}, for the generalized, standard, and tridiagonal,
+respectively, eigenproblems.  These
+are the most general solvers for the symmetric eigensystem problem --
+they solve for selected eigenvalues and eigenvectors.
+If the user wants all the eigenvectors and all the eigenvectors
+we supply the interface codes @b{PDSPGV} and @b{PDSPEV} over @b{PDSPGVX} and
+@b{PDSPEVX}, respectively.  All of these routines can be called from either
+fortran or C and do extensive checking of input data.  See section 6 for more
+about error handling.
+
+The reduction algorithm, from the general symmetric eigensystem problem
+to the standard eigensystem used in this section, is to invert
+the Choleski factor @b{L} of @b{B} and perform panel blocked matrix conjugation
+to arrive at
+@tex
+$
+{\bf L^{-1} A L^{-t}}.
+$
+@end tex
+
+Since the scratch arrays are dependent on the distribution of matrix
+entries across the processors PeIGS provides a subroutine, FMEMREQ in
+Fortran and memreq_ in C, which returns the dimensions of the integer,
+double precision, and pointer arrays that are necessary for the
+computation.  The solver @b{PDSPEV}, @b{PDSPEVX}, @b{PDSPTRI}, @b{PDSPGV}, and
+@b{PDSPGVX} are currently supported.@footnote{We are currently working
+on reducing the memory requirements for the selected eigensystem
+problem(see section 7 Bug 1 ).}
+
+The requested eigensystem is returned to the user in the following
+manner.  Let's say that the dimension of the matrix is @b{n} and that
+the user allocates an array @b{eval} for the eigenvalues, an array
+@b{matrixZ} for the eigenvector and an array @b{mapZ} for the
+distribution of the eigenvectors across the processors.  PeIGS returns
+all the requested eigenvalues to all the processors in the list @b{mapZ}
+-- including the dummy processors if one uses the selected eigen-pair
+subroutines.  PeIGS also returns the list @b{mapZ}, very likely to be
+different than the input list, which informs the calling routine which
+processor stores which eigenvector.  Suppose that the i-th eigenvector
+of A is the j-th eigenvector of A stored on the current processor.
+Then, the eigenpair for the i-th eigenvalue is given by @b{( eval(i), (
+matrixZ(j*n+1), matrixZ(j*n+2), ..., matrixZ((j+1)*n)))}.
+
+The C user can replace @b{matrixZ} above as a one-dimensional array of
+pointers to @b{double}, say @b{vecZ}.  Then the i-th eigenpair
+(in C indexing) is returned as @b{(eval[i], vecZ[j])} where the i-th
+eigenvector of @b{A} is again the j-th eigenvector that is stored on
+this processor.
+
+PeIGS provides a utility FIL_MAPVEC ( F77 ) and fil_mapvec_( C ) which returns
+the i and j correspondence between the global matrix index i and the local
+matrix storage index j.
+
+Here's an example of how @b{FMEMREQ} and @b{PDSPEV} can be called in Fortran 
+to solve the standard symmetric eigensystem problem
+@tex
+$
+{\bf A x } = \lambda {\bf x}
+$
+@end tex
+.
+
+Let @b{mapA} and @b{mapZ} be integer arrays of dimension @b{n} which contain the
+data distribution information.  Let @b{isize} be the parameter holding
+the integer scratch array size.  Let @b{rsize} be the parameter holding
+the double precision scratch array size.  Let @b{ptr_size} be the
+parameter holding the size of the 1 dimensional, double precision array which
+@b{PDSPEV} will convert to a scratch array of pointers to
+double precision numbers.  For this example, @b{mapB} can be empty or
+just a dummy variable.  An integer array @b{iscratch(1:3*n)} is used for
+integer scratch space.  On output, @b{FMEMREQ} returns the dimensions of
+the scratch memory necessary for the calculations in the variables
+@b{isize}, @b{rsize}, @b{ptr_size}.  The parameter @b{itype = 0}
+indicates that @b{PDSPGV} or @b{PDSPGVX} is to be called, @b{itype} = 1 
+indicates that @b{PDSPEV} or @b{PDSPEVX} is to be called, and @b{itype} = 2 
+indicates that @b{PDSPTRI} is to be called.
+
+The eigenvalues are returned in an array @b{eval} on all the
+participating processors (those in @b{mapA} or @b{mapZ}) with the eigenvectors
+returned using a one-dimensional array in the same manner as the input
+matrices except that it is not in a symmetric format.  It is important to
+note that @b{mapZ} on exit from the various PeIGS routines will generally
+be different than it was
+on entry (i.e., the output array will be a permutation of the input array).
+
+@example
+        integer isize, rsize, ptrsize, itype, info
+        integer iscratch(n)
+        integer iscrat(*)
+        integer mapA(*), mapZ(*)
+        double precision matrixA(*), matrixZ(*), eval(*)
+        double precision dblptr(*)
+c
+c see note on portability
+c
+        itype = 1
+        call memreq( itype, n, mapA, mapB, mapZ, isize, rsize,
+     $       ptr_size, iscratch)
+c
+c make sure enough memory was allocated for the scratch space;
+c at least as much as requested in isize, rsize, and ptr_size
+c       
+        call pdspev( n, matrixA, mapA, matrixZ, mapZ, eval, iscrat,
+      1   isize, dblptr, ptr_size, scratch, rsize, info )
+c       
+c
+c
+@end example
+
+Here's an example of how @b{PDSPGV} can be called in C.  Assume that
+@b{mapA[0:n-1]}, @b{mapB[0:n-1]} and @b{mapZ[0:n-1]} have been
+allocated and assigned values.
+
+@example
+
+        int itype, indx, info;
+        int n, isize, rsize, ptr_size;
+        int *mapA, *mapZ, *mapB;
+        int *iscratch;
+
+        double **matrixA, **matrixB, **matrixZ;
+        double *iptr, *scratch;
+
+        extern void memreq_(), pdspgv();
+
+...
+        /*
+          input matrixA, matrixB, matrixZ in the manner cited
+          in the C input section
+        */
+...
+
+        
+/*      
+        allocate scratch space for the memory routine
+*/      
+        
+   if ((itemp = (int *) malloc( n * sizeof(int))) == NULL ) @{
+        fprintf(stderr, " ERROR in memory allocation,
+               not enough memory for integer scratch space for memreq \n");
+       exit(-1);                        
+        @}
+        
+
+/*
+   itype = 0 specifies memory for the general symmetric eigensystem problem
+*/
+
+   itype = 0;
+   memreq_ (&itype, &n, mapA, mapB, mapZ, &isize, &rsize, &ptr_size, itemp);
+   free(itemp);
+
+   if ( (iscratch = (int *) malloc( isize * sizeof(int))) == NULL )@{
+      fprintf(stderr, " ERROR in memory allocation,
+              not enough memory for integer scratch space \n");
+      exit(-1);
+   @}
+
+        
+   if ( (scratch = (double *) malloc( rsize * sizeof(double))) == NULL )@{
+      fprintf(stderr, " ERROR in memory allocation,
+              not enough memory for double scratch space \n");
+      exit(-1);
+   @}
+
+  if ( (iptr = (double **) malloc( ptr_size * sizeof(double *))) == NULL )@{
+      fprintf(stderr, " ERROR in memory allocation,
+              not enough memory for pointer scratch space \n");
+    exit(-1);
+  @}
+
+/*
+  ifact = 1 specifies that matrix B contains B and should be Choleski factored
+*/      
+    ifact = 1;
+    pdspgv (&ifact, &n, matrixA, mapA, matrixB, mapB, matrixZ, mapZ, eval,
+                  iscratch, &isize, iptr, &ptr_size ,scratch, &rsize, &info);
+
+...
+
+@end example
+
+
+@section PDSPEV: Real Symmetric Eigensystem Solver
+@cindex C code: pdspev
+@cindex F77 code: PDSPEV
+@cindex eigensystem:regular symmetric
+
+@b{PDSPEV} solves the standard real symmetric eigensystem problem: Given
+a real symmetric matrix @b{A}, find all its eigen-pairs
+@tex
+$
+( \lambda , {\bf x} )
+$
+@end tex
+such that
+@tex
+$
+{\bf A x = \lambda x}
+$
+@end tex
+.
+
+In Fortran 77 the calling sequences for PDSPEV and PDSPEVX are:
+@cindex F77 code: PDSPEV
+@example
+        subroutine pdspev( n, vecA, mapA, vecZ, mapZ, eval, iscratch, iscsize,
+     $                     dblptr, ibuffsize, scratch, ssize, info)
+     
+       integer      n, mapA, mapZ, iscratch, iscsize, ibuffsize, ssize, info
+     
+       double precision  eval(*), scratch(*), vecA(*), vecZ(*), dblptr(*)
+c
+c	The input arguments are the same as in the C code
+c	pdspev except that one changes the arguments of type
+c       "1-D array of pointers to DoublePrecision", i.e., 
+c	vecA, vecZ and dblptr, to type
+c	"1-D array of double precision numbers" and store the data in
+c       these arrays using the packed storage format described previously.
+c       Also, when calling from fortran use FMEMREQ, rather than memreq_,
+c       to get the required size of workspace arrays.
+c       Finally, the C code describes arrays of length n with indices
+c       of 0 to n-1, for fortran usage the indices should be 1 to n.
+c
+@end example
+
+@cindex F77 code: pdspevx
+@example
+        subroutine pdspevx( ivector, irange, n, vecA, mapA,
+     $   lb, ub, ilb, iub, abstol,
+     $   meigval, vecZ, mapZ, eval, iscratch, iscsize,
+     $   dblptr, ibuffsize, scratch, ssize, info)
+     
+       integer      ivector, irange, n, mapA, ilb, iub, meigval,
+     $              mapZ, iscratch, iscsize, ibuffsize,
+     $              ssize, info
+     
+       double precision         lb, ub, abstol, eval(*), scratch(*)
+     $                          vecA(*), vecZ(*), dblptr(*)
+
+c
+c	The input arguments are the same as in the C code
+c	pdspevx except that one changes the arguments of type
+c       "1-D array of pointers to DoublePrecision", i.e., 
+c	vecA, vecZ and dblptr, to type
+c	"1-D array of double precision numbers" and store the data in
+c       these arrays using the packed storage format described previously.
+c       Also, when calling from fortran use FMEMREQ, rather than memreq_,
+c       to get the required size of workspace arrays.
+c       Finally, the C code describes arrays of length n with indices
+c       of 0 to n-1, for fortran usage the indices should be 1 to n.
+c
+@end example
+
+@cindex F77 code: pdspevx
+@example
+        subroutine pdspevx( ivector, irange, n, vecA, mapA,
+     $   lb, ub, ilb, iub, abstol,
+     $   meigval, vecZ, mapZ, eval, iscratch, iscsize,
+     $   dblptr, ibuffsize, scratch, ssize, info)
+     
+       integer      ivector, irange, n, mapA, ilb, iub, meigval,
+     $              mapZ, iscratch, iscsize, ibuffsize,
+     $              ssize, info
+     
+       double precision         lb, ub, abstol, eval(*), scratch(*)
+     $                          vecA(*), vecZ(*), dblptr(*)
+
+c
+c	The input arguments are the same as in the C code
+c	pdspevx except that one changes the arguments of type
+c
+@end example
+
+@page
+
+The calling sequence for PDSPEV in C is:
+
+@cindex C code:  pdspev
+@example
+void pdspev(n, vecA, mapA, vecZ, mapZ, eval, iscratch, iscsize,
+            dblptr, ibuffsize, scratch, ssize, info)
+     
+     Integer            *n, *mapA, *mapZ, *iscratch, *iscsize,
+                        *ibuffsize, *ssize, *info;
+     DoublePrecision   **vecA, **vecZ, *eval, **dblptr, *scratch;
+  
+/*
+  
+ *  Our parallel version of LAPACK's dspev.
+  
+  
+ *  Purpose
+ *  =======
+  
+ *  pdspev computes all of the eigenvalues and eigenvectors of a
+ *  real symmetric eigenproblem, of the form
+  
+ *  A*x=(lambda) * x.
+  
+ *  Here A is assumed to be symmetric.
+ *  A uses packed storage.
+  
+ *  Arguments
+ *  =========
+  
+ * The current code assumes mapA and mapZ each contain
+ * exactly the same set of processor id's, though not necessarily
+ * in the same order.
+  
+ * All arguments are POINTERS to date of the specified type unless
+ * otherwise mentioned.  In particular, INTEGER = (Integer *) and
+ * DOUBLE PRECISION = (DoublePrecision *)
+  
+  
+ * In the following let:
+ *    n      = dimension of matrix A
+ *    me     = this processors id (= mxmynd_())
+ *    nprocs = number of allocated processors ( = mxnprc_())
+ *    nvecsA = number of entries in mapA equal to me
+ *             (= count_list( me, mapA, n ))
+ *    nvecsZ = number of entries in mapZ equal to me
+ *             (= count_list( me, mapZ, n ))
+  
+ *-----------------------------------------------------------------
+  
+ *  n       (input) INTEGER
+ *          The number of rows and columns of the matrices A and B.
+ *          N >= 0.
+  
+ *  vecA    (input/workspace) array of pointers to DoublePrecision
+ *                            = (DoublePrecision **) dimension ( nvecsA )
+ *          On entry, vecA[i], i = 0 to nvecsA-1, points to an
+ *          array containing the lower triangular part of the i-th
+ *          column of A which is owned by this processor.  The
+ *          columns of A owned by this processer are determined by mapA
+ *          (See below).
+  
+ *          On exit, the contents of matrixA are destroyed.
+  
+ *  mapA    (input) INTEGER array, dimension (N)
+ *          mapA(i) = the id of the processor which owns column i
+ *                    of the A matrix, i = 0 to n-1.
+  
+ *  vecZ    (output) array of pointers to DoublePrecision (DoublePrecision **)
+ *                   dimension ( nvecsZ )
+ *          On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an
+ *          array of length n.
+  
+ *          On exit:
+  
+ *            vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector
+ *            (as determined by the exit values in mapZ) owned by this
+ *            processor.
+  
+ *            The eigenvectors are normalized such that: Z'*Z = I.
+  
+ *  mapZ    (input/output) INTEGER array, dimension (N)
+ *          On entry:
+  
+ *          mapZ(i) = the id of a processor which has room for the
+ *                    i-th eigenvector, i = 0 to n-1.
+ *          On exit:
+ *            mapZ(i) = the id of the processor which actually owns the i-th
+ *                      eigenvector, i = 0 to n-1.
+  
+ *  eval    (output) DOUBLE PRECISION array, dimension (N)
+ *          If INFO = 0, the eigenvalues  of the matrix
+ *          in no particular order.
+  
+ *  iscratch (workspace) INTEGER array, dimension
+ *           Must be >= that returned from utility routine memreq_
+  
+ *  iscsize  (input) INTEGER
+ *           The number of usable elements in array "iscratch".
+ *           Must be >= that returned from utility routine memreq_
+  
+ *  dblptr   (workspace) DoublePrecision pointer to 
+ *           DoublePrecision (DoublePrecision **),
+ *           dblprt[0] must point to the start of an array consising of
+ *           pointers to DoublePrecision (DoublePrecision *).
+ *           Must be >= that returned from utility routine memreq_
+  
+ *  ibuffsize(input) INTEGER
+ *           The number of usable elements in array "dblptr".
+ *           Must be >= that returned from utility routine memreq_
+  
+ *  scratch  (workspace) DOUBLE PRECISION array, dimension
+ *           Must be >= that returned from utility routine memreq_
+  
+ *  ssize    (input) INTEGER
+ *           The number of usable elements in array "scratch".
+ *           Must be >= that returned in utility routine memreq_
+  
+ *  INFO    (output) INTEGER
+  
+ *          = 0:  successful exit.
+  
+ *          -50 <= INFO < 0, the -INFOth argument had an illegal value.
+  
+ *          INFO = -51,      Input data which must be the same on all
+ *                           processors is NOT the same on all processors
+ *                           in mapZ.
+  
+ *          = 1,             Error computing the eigenvalues of the
+ *                           tridiagonal eigenproblem.  In this case
+ *                           'pstebz_' returned a non-zero info, whose
+ *                           value was printed to stderr.
+  
+ *          = 2,             Error computing the eigenvectors of the
+ *                           tridiagonal eigenproblem.  In this case
+ *                           'pstein' returned a non-zero info, whose
+ *                           value was printed to stderr.
+  
+ *          Any processor with a negative INFO stops program execution.
+  
+ *          If -50 <= INFO < 0, then bad data was passed to this routine
+ *                              and no attempt is made to make sure that
+ *                              INFO is the same on all processors.
+  
+ *          All other INFO      INFO should be the same on all processors in
+ *                              mapA,Z.  If this routine calls a routine
+ *                              which returns a negative info, then info
+ *                              may not be the same on all processors.
+ *                              This, however, should never happen.
+ *---------------------------------------------------------------------
+ */
+@end example
+
+@page
+
+The calling sequence for PDSPEVX in C is:
+@cindex C code:  pdspevx
+
+@example
+void pdspevx ( ivector, irange, n, vecA, mapA, lb, ub, ilb, iub, abstol,
+	      meigval, vecZ, mapZ, eval, iscratch, iscsize,
+	      dblptr, ibuffsize, scratch, ssize, info)
+     Integer          *ivector, *irange, *n, *mapA, *ilb, *iub, *meigval;
+     Integer          *mapZ, *iscratch, *iscsize, *ibuffsize, *ssize, *info;
+     DoublePrecision  *lb, *ub, *abstol, *eval, *scratch;
+     DoublePrecision  **vecA, **vecZ, **dblptr;
+  
+/*
+ 
+ *  Our parallel version of LAPACK's dspevx.
+ 
+ 
+ *  Purpose
+ *  =======
+ 
+ *  pdspevx computes some or all of the eigenvalues and, optionally,
+ *  eigenvectors of a real symmetric eigenproblem, of the form
+ 
+ *  A*x=(lambda) * x.
+ 
+ *  Here A is assumed to be symmetric.
+ *  A uses packed storage.
+ 
+ *  Arguments
+ *  =========
+ 
+ * The current code assumes mapA and mapZ each contain
+ * exactly the same set of processor id's, though not necessarily
+ * in the same order.
+ 
+ * All arguments are POINTERS to date of the specified type unless
+ * otherwise mentioned.  In particular, INTEGER = (Integer *) and
+ * DOUBLE PRECISION = (DoublePrecision *)
+ 
+ 
+ * In the following let:
+ *    n      = dimension of matrix A
+ *    me     = this processors id (= mxmynd_())
+ *    nprocs = number of allocated processors ( = mxnprc_())
+ *    nvecsA = number of entries in mapA equal to me
+ *             (= count_list( me, mapA, n ))
+ *    nvecsZ = number of entries in mapZ equal to me
+ *             (= count_list( me, mapZ, n ))
+ 
+ *-----------------------------------------------------------------
+ *  ivector (input) INTEGER
+ *          = 0:    Compute eigenvalues only;
+ *          = 1:    Compute eigenvalues and eigenvectors.
+ 
+ *  irange  (input) INTEGER
+ *          = 1:   all eigenvalues will be found;
+ *          = 2:   all eigenvalues in the half-open interval (lb, ub]
+ *                 will be found;
+ *          = 3:   the ilb-th through iub-th eigenvalues will be found.
+ 
+ 
+ *  n       (input) INTEGER
+ *          The number of rows and columns of the matrices A and B.
+ *          N >= 0.
+ 
+ *  vecA    (input/workspace) array of pointers to DoublePrecision (DoublePrecision **)
+ *                            dimension ( nvecsA )
+ *          On entry, vecA[i], i = 0 to nvecsA-1, points to an
+ *          array containing the lower triangular part of the i-th
+ *          column of A which is owned by this processor.  The
+ *          columns of A owned by this processer are determined by mapA
+ *          (See below).
+ 
+ *          On exit, the contents of matrixA are destroyed.
+ 
+ *  mapA    (input) INTEGER array, dimension (N)
+ *          mapA(i) = the id of the processor which owns column i
+ *                    of the A matrix, i = 0 to n-1.
+ 
+ *  lb      (input) DOUBLE PRECISION
+ *          If IRANGE=2,  the lower bound of the interval to be searched
+ *          for eigenvalues.  Not referenced if IRANGE = 1 or 3, but
+ *          must not be a pointer to NULL.
+ 
+ *  ub      (input) DOUBLE PRECISION
+ *          If IRANGE=2,  the upper bound of the interval to be searched
+ *          for eigenvalues.  Not referenced if IRANGE = 1 or 3, but
+ *          must not be a pointer to NULL.
+ 
+ *  ilb     (input) INTEGER
+ *          If IRANGE=3,  the index (from smallest to largest) of the
+ *          smallest eigenvalue to be returned.  ilb >= 1.
+ *          Not referenced if IRANGE = 1 or 2, but
+ *          must not be a pointer to NULL.
+ 
+ *  iub     (input) INTEGER
+ *          If RANGE=3, the index (from smallest to largest) of the
+ *          largest eigenvalue to be returned.  min(ilb,N) <= iub <= N.
+ *          Not referenced if IRANGE = 1 or 2, but
+ *          must not be a pointer to NULL.
+ 
+ *  abstol  (input) DOUBLE PRECISION
+ *          The absolute error tolerance for the eigenvalues.
+ *          An approximate eigenvalue is accepted as converged
+ *          when it is determined to lie in an interval [a,b]
+ *          of width less than or equal to
+ 
+ *                  ABSTOL + EPS *   max( |a|,|b| ) ,
+ 
+ *          where EPS is the machine precision.  If ABSTOL is less than
+ *          or equal to zero, then  EPS*|T|  will be used in its place,
+ *          where |T| is the 1-norm of the tridiagonal matrix obtained
+ *          by reducing matrix A to tridiagonal form.
+ 
+ *          See "Computing Small Singular Values of Bidiagonal Matrices
+ *          with Guaranteed High Relative Accuracy," by Demmel and
+ *          Kahan, LAPACK Working Note #3.
+ 
+ *  meigval (output) INTEGER
+ *          The total number of eigenvalues found.  0 <= meigval <= N.
+ *          If IRANGE = 1,   M = N, and if RANGE = 3,   M = IUB-ILB+1.
+ 
+ *  vecZ    (output) array of pointers to DoublePrecision (DoublePrecision **)
+ *                   dimension ( nvecsZ )
+ *          On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an
+ *          array of length n.
+ 
+ *          On exit:
+ 
+ *            vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector
+ *            (as determined by the exit values in mapZ) owned by this
+ *            processor.
+ 
+ *            The eigenvectors are normalized such that: Z'*Z = I.
+ 
+ *  mapZ    (input/output) INTEGER array, dimension (N)
+ *          On entry:
+ 
+ *          mapZ(i) = the id of a processor which has room for the
+ *                    i-th eigenvector, i = 0 to n-1 (current code
+ *                    requires this even when computing only some eigenvalues.
+ *          On exit:
+ *            mapZ(i) = the id of the processor which actually owns the i-th
+ *                      eigenvector, i = 0 to n-1.
+ 
+ *  eval    (output) DOUBLE PRECISION array, dimension (N)
+ *          If INFO = 0, the eigenvalues  of the matrix
+ *          in no particular order.
+ 
+ *  iscratch (workspace) INTEGER array, dimension
+ *           Must be >= that returned from utility routine memreq_
+ 
+ *  iscsize  (input) INTEGER
+ *           The number of usable elements in array "iscratch".
+ *           Must be >= that returned from utility routine memreq_
+ 
+ *  dblptr   (workspace) DoublePrecision pointer to 
+ *                       DoublePrecision (DoublePrecision **),
+ *           dblprt[0] must point to the start of an array consising of
+ *           pointers to DoublePrecision (DoublePrecision *).
+ *           Must be >= that returned from utility routine memreq_
+ 
+ *  ibuffsize(input) INTEGER
+ *           The number of usable elements in array "dblptr".
+ *           Must be >= that returned from utility routine memreq_
+ 
+ *  scratch  (workspace) DOUBLE PRECISION array, dimension
+ *           Must be >= that returned from utility routine memreq_
+ 
+ *  ssize    (input) INTEGER
+ *           The number of usable elements in array "scratch".
+ *           Must be >= that returned in utility routine memreq_
+ 
+ *  INFO    (output) INTEGER
+ 
+ *          = 0:  successful exit.
+ 
+ *          -50 <= INFO < 0, the -INFOth argument had an illegal value.
+ 
+ *          INFO = -51,      Input data which must be the same on all
+ *                           processors is NOT the same on all processors
+ *                           in mapZ.
+ 
+ *          = 1,             Error computing the eigenvalues of the
+ *                           tridiagonal eigenproblem.  In this case
+ *                           'pstebz_' returned a non-zero info, whose
+ *                           value was printed to stderr.
+ 
+ *          = 2,             Error computing the eigenvectors of the
+ *                           tridiagonal eigenproblem.  In this case
+ *                           'pstein' returned a non-zero info, whose
+ *                           value was printed to stderr.
+ 
+ *          Any processor with a negative INFO stops program execution.
+ 
+ *          If -50 <= INFO < 0, then bad data was passed to this routine
+ *                              and no attempt is made to make sure that
+ *                              INFO is the same on all processors.
+ 
+ *          All other INFO      INFO should be the same on all processors in
+ *                              mapA,Z.  If this routine calls a routine
+ *                              which returns a negative info, then info
+ *                              may not be the same on all processors.
+ *                              This, however, should never happen.
+ *---------------------------------------------------------------------
+ */
+@end example
+
+@page
+@section PDSPGV and PDSPGVX: Generalized Symmetric Eigensystem Solver
+@cindex generalized symmetrix eigensolver
+
+
+This is the real general symmetric eigensystem problem: Given
+a real symmetric matrix @b{A} and a positive definite real symmetric
+matrix @b{B}, find all its eigen-pairs
+@tex
+$
+( \lambda , {\bf x} )
+$
+@end tex
+such that
+@tex
+$
+{\bf A x } = \lambda {\bf B x}
+$
+@end tex
+.
+
+For one processor we use the standard algorithm @cite{(c.f. Wilkinson,
+J. H., The Algebraic Eigenvalue Problem, page 337-339)}.  For
+multi-processors we perform the reduction to the standard eigensystem
+problem by computing the inverse of the lower triangular matrix from the
+Choleski factorization, and then perform matrix conjugation to obtain
+@tex
+$
+{\bf L}^{T} {\bf A} {\bf L}^{-T}.
+$
+@end tex
+  @b{Currently, the multi-processor reduction algorithm is used even when
+using only one processor}.
+
+In some applications, the matrix @b{B} may already have been factored
+and the inverse of the choleski factor is stored in @b{B}.  A parameter
+@b{ifact = 0} is used as an input to @b{pdspgv} to skip the choleski
+factorization ( for serial ) and its inverse computations ( for parallel ).
+A value @b{ifact = 1} is used to specify that @b{B} is not the Choleski factor
+of @b{B} or its inverse.
+
+In Fortran 77 the calling sequences for PDSPGV and PDSPGVX are:
+@cindex F77 code: pdspgv
+@example
+    subroutine pdspgv (ifact, n, matrixA, mapA,
+                       matrixB, mapB, matZ, mapZ, eval,
+                       iscratch, iscsize, dblptr, ibuffsz,
+                       scratch, rsize, info)
+
+    integer  ifact, n, mapA(*), mapB(*), mapZ(*), iscratch(*), iscsize,
+                 ibuffsz, rsize, info;
+
+    double precision  matrixA(*), matrixB(*), matZ(*), eval(*), scratch(*);
+    double precision  dblptr(*)
+
+c	The input arguments are the same as in the C code
+c	pdspgv except that one changes the arguments of type
+c       "1-D array of pointers to DoublePrecision", i.e., 
+c	vecA, vecB, vecZ and dblptr, to type
+c	"1-D array of double precision numbers" and store the data in
+c       these arrays using the packed storage format described previously.
+c       Also, when calling from fortran use FMEMREQ, rather than memreq_,
+c       to get the required size of workspace arrays.
+c       Finally, the C code describes arrays of length n with indices
+c       of 0 to n-1, for fortran usage the indices should be 1 to n.
+c
+@end example
+
+@cindex F77 code: PDSPGVX
+@example
+    subroutine pdspgvx (ifact, ivector, irange, n, matrixA, mapA,
+                       matrixB, mapB, matZ, mapZ, eval,
+                       iscratch, iscsize, dblptr, ibuffsz,
+                       scratch, rsize, info)
+
+    integer  ifact, n, mapA(*), mapB(*), mapZ(*), iscratch(*), iscsize,
+                 ibuffsz, rsize, info;
+
+    double precision  matrixA(*), matrixB(*), matZ(*), eval(*), scratch(*);
+    double precision  dblptr(*)
+
+c	The input arguments are the same as in the C code
+c	pdspgvx except that one changes the arguments of type
+c       "1-D array of pointers to DoublePrecision", i.e., 
+c	vecA, vecB, vecZ and dblptr, to type
+c	"1-D array of double precision numbers" and store the data in
+c       these arrays using the packed storage format described previously.
+c       Also, when calling from fortran use FMEMREQ, rather than memreq_,
+c       to get the required size of workspace arrays.
+c       Finally, the C code describes arrays of length n with indices
+c       of 0 to n-1, for fortran usage the indices should be 1 to n.
+c
+@end example
+
+In C the calling sequence for PDSPGV is:
+@cindex C code: pdspgv
+@example
+void pdspgv( ifact, n, vecA, mapA, vecB, mapB, vecZ, mapZ,
+	    eval, iscratch, iscsize, dblptr, ibuffsize, scratch, ssize, info)
+     Integer          *ifact, *n, *mapA, *mapB, *mapZ, *iscratch,
+                      *iscsize, *ibuffsize, *ssize, *info;
+     DoublePrecision  **vecA, **vecB, **vecZ, *eval, **dblptr, *scratch;
+  
+  /*
+
+   *  Our parallel version of LAPACK's dspgv.
+
+
+   *  Purpose
+   *  =======
+
+   *  pdspgv computes all of the eigenvalues and eigenvectors of a
+   *  real generalized symmetric-definite eigenproblem, of the form
+
+   *  A*x=(lambda)*B*x.
+
+   *  Here A and B are assumed to be symmetric and B is also
+   *  positive definite. The matrices A and B use packed storage.
+
+   *  Arguments
+   *  =========
+
+   * NOTE: The current code assumes mapA, mapB and mapZ each contain
+   *       exactly the same set of processor id's, though not necessarily
+   *       in the same order.
+
+   * All arguments are POINTERS to date of the specified type unless
+   * otherwise mentioned.  In particular, INTEGER = (Integer *) and
+   * DOUBLE PRECISION = (DoublePrecision *)
+
+
+   * In the following let:
+   *    n      = dimension of matrices A and B
+   *    me     = this processors id (= mxmynd_())
+   *    nprocs = number of allocated processors ( = mxnprc_())
+   *    nvecsA = number of entries in mapA equal to me
+   *             (= count_list( me, mapA, n ))
+   *             number of columns of A this processor has
+   *    nvecsB = number of entries in mapB equal to me
+   *             (= count_list( me, mapB, n ))
+   *             number of vectors this processor has
+   *    nvecsZ = number of entries in mapZ equal to me
+   *             (= count_list( me, mapZ, n ))
+
+   *-----------------------------------------------------------------
+
+   *  ifact   (input) INTEGER
+   *          Specifies whether or not to factor the B matrix.
+   *          = 0:  Don't factor B, vecB is already the L in B = L*L'.
+   *                (for serial ) or L**(-1) for parallel
+   *                which was computed on a previous call to pdspgv.
+
+   *          = 1:  Factor B
+
+   *  n       (input) INTEGER
+   *          The number of rows and columns of the matrices A and B.
+   *          N >= 0.
+
+   *  vecA    (input/workspace) array of pointers to DoublePrecision (DoublePrecision **)
+   *                            dimension ( nvecsA )
+   *          On entry, vecA[i], i = 0 to nvecsA-1, points to an
+   *          array containing the lower triangular part of the i-th
+   *          column of A which is owned by this processor.  The
+   *          columns of A owned by this processer are determined by mapA
+   *          (See below).
+
+   *          On exit, the contents of matrixA are destroyed.
+
+   *  mapA    (input) INTEGER array, dimension (N)
+   *          mapA(i) = the id of the processor which owns column i
+   *                    of the A matrix, i = 0 to n-1.
+
+   *  vecB    (input/output) array of pointers to DoublePrecision (DoublePrecision **)
+   *                            dimension ( nvecsB )
+   *          On entry, vecB[i], i = 0 to nvecsB-1, points to an
+   *          array containing the lower triangular part of the i-th
+   *          column of B which is owned by this processor.  The
+   *          columns of B owned by this processer are determined by mapB
+   *          (See below).
+
+   *          On exit
+   *            Let L be the triangular factor L from the Choleski
+   *            factorization B = L*L', then
+
+   *            if (nprocs = 1): vecB contains  L,          same storage as B
+   *            else           : vecB contains (L inverse), same storage as B
+
+
+   *  mapB    (input) INTEGER array, dimension (N)
+   *          mapB(i) = the id of the processor which owns column i
+   *                    of the B matrix, i = 0 to n-1.
+
+   *  vecZ    (output) array of pointers to DoublePrecision (DoublePrecision **)
+   *                   dimension ( nvecsZ )
+   *          On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an
+   *          array of length n.
+
+   *          On exit:
+
+   *            vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector
+   *            (as determined by the exit values in mapZ) owned by this
+   *            processor.
+
+   *            The eigenvectors are normalized such that: Z'*B*Z = I.
+
+   *  mapZ    (input/output) INTEGER array, dimension (N)
+   *          On entry:
+
+   *          mapZ(i) = the id of a processor which has room for the
+   *                    i-th eigenvector, i = 0 to n-1.
+   *          On exit:
+   *            mapZ(i) = the id of the processor which actually owns the i-th
+   *                      eigenvector, i = 0 to n-1.
+
+   *  eval    (output) DOUBLE PRECISION array, dimension (N)
+   *          If INFO = 0, the eigenvalues  of the matrix
+   *          in no particular order.
+
+   *  iscratch (workspace) INTEGER array, dimension (??)
+
+   *  iscsize  (input) INTEGER
+   *           The number of usable elements in array "iscratch".
+   *           Must be >= ???.
+
+   *  dblptr   (workspace) DoublePrecision pointer to DoublePrecision (DoublePrecision **),
+   *           dblprt[0] must point to the start of an array consising of
+   *           ??? pointers to DoublePrecision.
+
+   *  ibuffsize(input) INTEGER
+   *           The number of usable elements in array "dblptr".
+   *           Must be >= ???.
+
+   *  scratch  (workspace) DOUBLE PRECISION array, dimension (??)
+
+   *  ssize    (input) INTEGER
+   *           The number of usable elements in array "scratch".
+   *           Must be >= ???.
+
+   *  INFO    (output) INTEGER
+
+   *          = 0:  successful exit.
+
+   *          -50 <= INFO < 0, the -INFOth argument had an illegal value.
+
+   *          INFO = -51,      Input data which must be the same on all
+   *                           processors is NOT the same on all processors
+   *                           in mapZ.
+
+   *          = 1,             Error choleski factoring B.  In this case
+   *                           'choleski' returned a non-zero info, whose
+   *                           value was printed to stderr.
+
+   *          = 2,             Error computing inverse of L, the choleski
+   *                           factor of B.  In this case
+   *                           'inverseL' returned a non-zero info, whose
+   *                           value was printed to stderr.
+
+   *          = 3,             Error solving the standard eigenproblem.
+   *                           In this case
+   *                           'pdspevx' returned a non-zero info, whose
+   *                           value was printed to stderr.
+
+   *          Any processor with a negative INFO stops program execution.
+
+   *          If -50 <= INFO < 0, then bad data was passed to this routine
+   *                              and no attempt is made to make sure that
+   *                              INFO is the same on all processors.
+
+   *          All other INFO      INFO should be the same on all processors in
+   *                              mapA,B,Z.  If this routine calls a routine
+   *                              which returns a negative info, then info
+   *                              may not be the same on all processors.
+   *                              This, however, should never happen.
+   *     ---------------------------------------------------------------------
+   */
+@end example
+
+In C the calling sequence for PDSPGVX is:
+@cindex C code: pdspgvx
+@example
+void pdspgvx( ifact, ivector, irange, n, vecA, mapA, vecB, mapB,
+	     lb, ub, ilb, iub, abstol, meigval, vecZ, mapZ, eval,
+	     iscratch, iscsize, dblptr, ibuffsize, scratch, ssize, info)
+     
+     Integer            *ifact, *ivector, *irange, *n, *mapA, *mapB, *ilb,
+                        *iub, *meigval, *mapZ, *iscratch, *iscsize,
+                        *ibuffsize, *ssize, *info;
+     
+     DoublePrecision         *lb, *ub, *abstol, *eval, *scratch;
+     DoublePrecision         **vecA, **vecB, **vecZ, **dblptr;
+
+
+/*
+ 
+ *  A parallel version of LAPACK's dspgv, but extended to allow for
+ *  the computation of selected eigenvalues and, optionally, eigenvectors.
+ 
+ 
+ *  Purpose
+ *  =======
+ 
+ *  pdspgvx computes some or all of the eigenvalues and, optionally,
+ *  eigenvectors of a real generalized symmetric-definite eigenproblem,
+ *  of the form
+ 
+ *  A*x=(lambda)*B*x.
+ 
+ *  Here A and B are assumed to be symmetric and B is also
+ *  positive definite. The matrices A and B use packed storage.
+ 
+ *  Arguments
+ *  =========
+ 
+ * NOTE: The current code assumes mapA, mapB and mapZ each contain
+ *       exactly the same set of processor id's, though not necessarily
+ *       in the same order.
+ 
+ * All arguments are POINTERS to date of the specified type unless
+ * otherwise mentioned.  In particular, INTEGER = (Integer *) and
+ * DOUBLE PRECISION = (DoublePrecision *)
+ 
+ 
+ * In the following let:
+ *    n      = dimension of matrices A and B
+ *    me     = this processors id (= mxmynd_())
+ *    nprocs = number of allocated processors ( = mxnprc_())
+ *    nvecsA = number of entries in mapA equal to me
+ *             (= count_list( me, mapA, n ))
+ *             number of columns of A this processor has
+ *    nvecsB = number of entries in mapB equal to me
+ *             (= count_list( me, mapB, n ))
+ *             number of vectors this processor has
+ *    nvecsZ = number of entries in mapZ equal to me
+ *             (= count_list( me, mapZ, n ))
+ 
+ *-----------------------------------------------------------------
+ 
+ *  ifact   (input) INTEGER
+ *          Specifies whether or not to factor the B matrix.
+ *          = 0:  Don't factor B, vecB is already the L in B = L*L'.
+ *                (for serial ) or L**(-1) for parallel
+ *                which was computed on a previous call to pdspgvx.
+ 
+ *          = 1:  Factor B
+ 
+ *  ivector (input) INTEGER
+ *          = 0:    Compute eigenvalues only;
+ *          = 1:    Compute eigenvalues and eigenvectors.
+ 
+ *  irange  (input) INTEGER
+ *          = 1:   all eigenvalues will be found;
+ *          = 2:   all eigenvalues in the half-open interval (lb, ub]
+ *                 will be found;
+ *          = 3:   the ilb-th through iub-th eigenvalues will be found.
+ 
+ *  n       (input) INTEGER
+ *          The number of rows and columns of the matrices A and B.
+ *          N >= 0.
+ 
+ *  vecA    (input/workspace) array of pointers to DoublePrecision (DoublePrecision **)
+ *                            dimension ( nvecsA )
+ *          On entry, vecA[i], i = 0 to nvecsA-1, points to an
+ *          array containing the lower triangular part of the i-th
+ *          column of A which is owned by this processor.  The
+ *          columns of A owned by this processer are determined by mapA
+ *          (See below).
+ 
+ *          On exit, the contents of matrixA are destroyed.
+ 
+ *  mapA    (input) INTEGER array, dimension (N)
+ *          mapA(i) = the id of the processor which owns column i
+ *                    of the A matrix, i = 0 to n-1.
+ 
+ *  vecB    (input/output) array of pointers to DoublePrecision (DoublePrecision **)
+ *                            dimension ( nvecsB )
+ *          On entry, vecB[i], i = 0 to nvecsB-1, points to an
+ *          array containing the lower triangular part of the i-th
+ *          column of B which is owned by this processor.  The
+ *          columns of B owned by this processer are determined by mapB
+ *          (See below).
+ 
+ *          On exit
+ *            Let L be the triangular factor L from the Cholesky
+ *            factorization B = L*L', then
+ 
+ *            if (nprocs = 1): vecB contains  L,          same storage as B
+ *            else           : vecB contains (L inverse), same storage as B
+ 
+ 
+ *  mapB    (input) INTEGER array, dimension (N)
+ *          mapB(i) = the id of the processor which owns column i
+ *                    of the B matrix, i = 0 to n-1.
+ 
+ *  lb      (input) DOUBLE PRECISION
+ *          If IRANGE=2,  the lower bound of the interval to be searched
+ *          for eigenvalues.  Not referenced if IRANGE = 1 or 3, but
+ *          must not be a pointer to NULL.
+ 
+ *  ub      (input) DOUBLE PRECISION
+ *          If IRANGE=2,  the upper bound of the interval to be searched
+ *          for eigenvalues.  Not referenced if IRANGE = 1 or 3, but
+ *          must not be a pointer to NULL.
+ 
+ *  ilb     (input) INTEGER
+ *          If IRANGE=3,  the index (from smallest to largest) of the
+ *          smallest eigenvalue to be returned.  ilb >= 1.
+ *          Not referenced if IRANGE = 1 or 2, but
+ *          must not be a pointer to NULL.
+ 
+ *  iub     (input) INTEGER
+ *          If RANGE=3, the index (from smallest to largest) of the
+ *          largest eigenvalue to be returned.  min(ilb,N) <= iub <= N.
+ *          Not referenced if IRANGE = 1 or 2, but
+ *          must not be a pointer to NULL.
+ 
+ *  abstol  (input) DOUBLE PRECISION
+ *          The absolute error tolerance for the eigenvalues.
+ *          An approximate eigenvalue is accepted as converged
+ *          when it is determined to lie in an interval [a,b]
+ *          of width less than or equal to
+ 
+ *                  ABSTOL + EPS *   max( |a|,|b| ) ,
+ 
+ *          where EPS is the machine precision.  If ABSTOL is less than
+ *          or equal to zero, then  EPS*|T|  will be used in its place,
+ *          where |T| is the 1-norm of the tridiagonal matrix obtained
+ *          by reducing matrix A to tridiagonal form.
+ 
+ *          See "Computing Small Singular Values of Bidiagonal Matrices
+ *          with Guaranteed High Relative Accuracy," by Demmel and
+ *          Kahan, LAPACK Working Note #3.
+ 
+ *  meigval (output) INTEGER
+ *          The total number of eigenvalues found.  0 <= meigval <= N.
+ *          If IRANGE = 1,   M = N, and if RANGE = 3,   M = IUB-ILB+1.
+ 
+ *  vecZ    (output) array of pointers to DoublePrecision (DoublePrecision **)
+ *                   dimension ( nvecsZ )
+ *          On entry, vecZ[i], i = 0 to nvecsZ-1, should point to an
+ *          array of length n.
+ 
+ *          On exit:
+ 
+ *            vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector
+ *            (as determined by the exit values in mapZ) owned by this
+ *            processor.
+ 
+ *            The eigenvectors are normalized such that: Z'*B*Z = I.
+ 
+ *  mapZ    (input/output) INTEGER array, dimension (N)
+ *          On entry:
+ 
+ *          mapZ(i) = the id of a processor which has room for the
+ *                    i-th eigenvector, i = 0 to n-1.
+ *          On exit:
+ *            mapZ(i) = the id of the processor which actually owns the i-th
+ *                      eigenvector, i = 0 to n-1.
+ 
+ *  eval    (output) DOUBLE PRECISION array, dimension (N)
+ *          If INFO = 0, the eigenvalues  of the matrix
+ *          in no particular order.
+ 
+ *  iscratch (workspace) INTEGER array, dimension (??)
+ 
+ *  iscsize  (input) INTEGER
+ *           The number of usable elements in array "iscratch".
+ *           Must be >= ???.
+ 
+ *  dblptr   (workspace) DoublePrecision pointer to DoublePrecision (DoublePrecision **),
+ *           dblprt[0] must point to the start of an array consising of
+ *           ??? pointers to DoublePrecision.
+ 
+ *  ibuffsize(input) INTEGER
+ *           The number of usable elements in array "dblptr".
+ *           Must be >= ???.
+ 
+ *  scratch  (workspace) DOUBLE PRECISION array, dimension (??)
+ 
+ *  ssize    (input) INTEGER
+ *           The number of usable elements in array "scratch".
+ *           Must be >= ???.
+ 
+ *  INFO    (output) INTEGER
+ 
+ *          = 0:  successful exit.
+ 
+ *          -50 <= INFO < 0, the -INFOth argument had an illegal value.
+ 
+ *          INFO = -51,      Input data which must be the same on all
+ *                           processors is NOT the same on all processors
+ *                           in mapZ.
+ 
+ *          = 1,             Error choleski factoring B.  In this case
+ *                           'choleski' returned a non-zero info, whose
+ *                           value was printed to stderr.
+ 
+ *          = 2,             Error computing inverse of L, the choleski
+ *                           factor of B.  In this case
+ *                           'inverseL' returned a non-zero info, whose
+ *                           value was printed to stderr.
+ 
+ *          = 3,             Error solving the standard eigenproblem.
+ *                           In this case
+ *                           'pdspevx' returned a non-zero info, whose
+ *                           value was printed to stderr.
+ 
+ *          Any processor with a negative INFO stops program execution.
+ 
+ *          If -50 <= INFO < 0, then bad data was passed to this routine
+ *                              and no attempt is made to make sure that
+ *                              INFO is the same on all processors.
+ 
+ *          All other INFO      INFO should be the same on all processors in
+ *                              mapA,B,Z.  If this routine calls a routine
+ *                              which returns a negative info, then info
+ *                              may not be the same on all processors.
+ *                              This, however, should never happen.
+ *---------------------------------------------------------------------
+ */
+@end example
+
+@section PDSPTRI: Real Symmetric Tridiagonal Eigensystem Solver
+@cindex C code: pdsptri
+@cindex F77 code: PDSPTRI
+@cindex eigensystem:tridiagonal symmetric
+
+@b{PDSPTRI} solves the tridiagonal real symmetric eigensystem problem: Given
+a real symmetric tridiagonal matrix @b{A}, find some or all its eigen-pairs
+@tex
+$
+( \lambda , {\bf x} )
+$
+@end tex
+such that
+@tex
+$
+{\bf A x = \lambda x}
+$
+@end tex
+.
+
+In Fortran 77 the calling sequences for PDSPTRI is:
+@cindex F77 code: PDSPTRI
+@example
+        subroutine pdsptri( ivector, irange, n, dd, ee, lb, ub, ilb, iub,
+     $                      abstol, meigval, vecZ, mapZ, eval, iscratch,
+     $                      iscsize, dblptr, ibuffsize, scratch, ssize, info)
+     
+       integer            ivector, irange, n, ilb, iub, meigval,
+     $                    mapZ(*), iscratch(*), iscsize, ibuffsize,
+     $                    ssize, info;
+     
+       double precision   dd(*), ee(*), lb, ub, abstol, eval(*), scratch(*);
+       double precision  vecZ(*), dblptr(*);
+  
+c
+c	The input arguments are the same as in the C code
+c	pdsptri except that one changes the arguments of type
+c       "1-D array of pointers to DoublePrecision", i.e., 
+c	vecZ and dblptr, to type
+c	"1-D array of double precision numbers" and store the data in
+c       these arrays using the packed storage format described previously.
+c       Also, when calling from fortran use FMEMREQ, rather than memreq_,
+c       to get the required size of workspace arrays.
+c       Finally, the C code describes arrays of length n with indices
+c       of 0 to n-1, for fortran usage the indices should be 1 to n.
+c
+@end example
+
+In C the calling sequences for PDSPTRI is:
+@cindex C code: pdsptri
+@example
+void pdsptri( ivector, irange, n, dd, ee, lb, ub, ilb, iub, abstol,
+	      meigval, vecZ, mapZ, eval, iscratch, iscsize,
+	      dblptr, ibuffsize, scratch, ssize, info)
+     
+   Integer            *ivector, *irange, *n, *ilb, *iub, *meigval,
+                      *mapZ, *iscratch, *iscsize, *ibuffsize,
+                      *ssize, *info;
+     
+    DoublePrecision   *dd, *ee, *lb, *ub, *abstol, *eval, *scratch;
+    DoublePrecision  **vecZ, **dblptr;
+  
+/*
+ 
+ *  Purpose
+ *  =======
+ 
+ *  pdsptri computes some or all of the eigenvalues and, optionally,
+ *  eigenvectors of a real tri-diagonal eigenproblem of the form
+ 
+ *  A*x=(lambda) * x.
+ 
+ *  Here A is assumed to be symmetric, tri-diagonal.
+ 
+ *  Arguments
+ *  =========
+ 
+ * All arguments are POINTERS to date of the specified type unless
+ * otherwise mentioned.  In particular, INTEGER = (Integer *) and
+ * DOUBLE PRECISION = (DoublePrecision *)
+ 
+ 
+ * In the following let:
+ *    n      = dimension of matrix A
+ *    me     = this processors id (= mxmynd_())
+ *    nprocs = number of allocated processors ( = mxnprc_())
+ *    nvecsZ = number of entries in mapZ equal to me
+ *             (= count_list( me, mapZ, n ))
+ 
+ *-----------------------------------------------------------------
+ *  ivector (input) INTEGER
+ *          = 0:    Compute eigenvalues only;
+ *          = 1:    Compute eigenvalues and eigenvectors.
+ 
+ *  irange  (input) INTEGER
+ *          = 1:   all eigenvalues will be found;
+ *          = 2:   all eigenvalues in the half-open interval (lb, ub]
+ *                 will be found;
+ *          = 3:   the ilb-th through iub-th eigenvalues will be found.
+ 
+ 
+ *  n       (input) INTEGER
+ *          The number of rows and columns of the matrix A.
+ *          N >= 0.
+ 
+ *  dd      (input) DOUBLE PRECISION array, dimension ( n )
+ *          The diagonal elements of A.
+ 
+ *  ee      (input) DOUBLE PRECISION array, dimension ( n )
+ *          The off-diagonal elements of A.  ee[0] is junk, the
+ *          actual off-diagonal starts at ee[1].
+ 
+ *  lb      (input) DOUBLE PRECISION
+ *          If IRANGE=2,  the lower bound of the interval to be searched
+ *          for eigenvalues.  Not referenced if IRANGE = 1 or 3, but
+ *          must not be a pointer to NULL.
+ 
+ *  ub      (input) DOUBLE PRECISION
+ *          If IRANGE=2,  the upper bound of the interval to be searched
+ *          for eigenvalues.  Not referenced if IRANGE = 1 or 3, but
+ *          must not be a pointer to NULL.
+ 
+ *  ilb     (input) INTEGER
+ *          If IRANGE=3,  the index (from smallest to largest) of the
+ *          smallest eigenvalue to be returned.  ilb >= 1.
+ *          Not referenced if IRANGE = 1 or 2, but
+ *          must not be a pointer to NULL.
+ 
+ *  iub     (input) INTEGER
+ *          If RANGE=3, the index (from smallest to largest) of the
+ *          largest eigenvalue to be returned.  min(ilb,N) <= iub <= N.
+ *          Not referenced if IRANGE = 1 or 2, but
+ *          must not be a pointer to NULL.
+ 
+ *  abstol  (input) DOUBLE PRECISION
+ *          The absolute error tolerance for the eigenvalues.
+ *          An approximate eigenvalue is accepted as converged
+ *          when it is determined to lie in an interval [a,b]
+ *          of width less than or equal to
+ 
+ *                  ABSTOL + EPS *   max( |a|,|b| ) ,
+ 
+ *          where EPS is the machine precision.  If ABSTOL is less than
+ *          or equal to zero, then  EPS*|A|  will be used in its place,
+ *          where |A| is the 1-norm of A.
+ 
+ *          See "Computing Small Singular Values of Bidiagonal Matrices
+ *          with Guaranteed High Relative Accuracy," by Demmel and
+ *          Kahan, LAPACK Working Note #3.
+ 
+ *  meigval (output) INTEGER
+ *          The total number of eigenvalues found.  0 <= meigval <= N.
+ *          If IRANGE = 1,   M = N, and if RANGE = 3,   M = IUB-ILB+1.
+ 
+ *  vecZ    (output) array of pointers to DoublePrecision (DoublePrecision **)
+ *                   dimension ( nvecsZ )
+ *          On entry, vecZ[i], i = 0 to nvecsZ-1, should point to a
+ *          DOUBLE PRECISION array of length n.
+ 
+ *          On exit:
+ 
+ *            vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector
+ *            (as determined by the exit values in mapZ) owned by this
+ *            processor.
+ 
+ *            The eigenvectors are normalized such that: Z'*Z = I.
+ 
+ *  mapZ    (input/output) INTEGER array, dimension (N)
+ *          On entry:
+ 
+ *          mapZ(i) = the id of a processor which has room for the
+ *                    i-th eigenvector, i = 0 to n-1 (current code
+ *                    requires this even when computing only some eigenvalues.
+ *          On exit:
+ *            mapZ(i) = the id of the processor which actually owns the i-th
+ *                      eigenvector, i = 0 to n-1.
+ 
+ *  eval    (output) DOUBLE PRECISION array, dimension (N)
+ *          If INFO = 0, the eigenvalues  of the matrix
+ *          in no particular order.
+ 
+ *  iscratch (workspace) INTEGER array,
+ *           Length must be >= that returned from utility routine memreq_
+ 
+ *  iscsize  (input) INTEGER
+ *           The number of usable elements in array "iscratch".
+ *           Must be >= that returned from utility routine memreq_
+ 
+ *  dblptr   (workspace) DoublePrecision pointer to DoublePrecision (DoublePrecision **),
+ *           Length must be >= that returned from utility routine memreq_
+ 
+ *  ibuffsize(input) INTEGER
+ *           The number of usable elements in array "dblptr".
+ *           Must be >= that returned from utility routine memreq_
+ 
+ *  scratch  (workspace) DOUBLE PRECISION array
+ *           Length must be >= that returned from utility routine memreq_
+ 
+ *  ssize    (input) INTEGER
+ *           The number of usable elements in array "scratch".
+ *           Must be >= that returned in utility routine memreq_
+ 
+ *  INFO    (output) INTEGER
+ *          = 0:  successful exit.
+ 
+ *          -50 <= INFO < 0, the -INFOth argument had an illegal value.
+ 
+ *          INFO = -51,      Input data which must be the same on all
+ *                           processors is NOT the same on all processors
+ *                           in mapZ.
+ 
+ *          = 1,             Error computing eigenvalues. PSTEBZ returned
+ *                           a non-zero info, whose value was printed to
+ *                           stderr.
+ 
+ *          = 2,             Error computing eigenvectors.  PSTEIN returned
+ *                           a non-zero info, whose value was printed to
+ *                           stderr.
+ 
+ *          Any processor with a negative INFO stops program execution.
+ 
+ *          If -50 <= INFO < 0, then bad data was passed to this routine
+ *                              and no attempt is made to make sure that
+ *                              INFO is the same on all processors.
+ 
+ *          All other INFO      INFO should be the same on all processors in
+ *                              mapZ.  If this routine calls a routine
+ *                              which returns a negative info, then info
+ *                              may not be the same on all processors.
+ *                              This, however, should never happen.
+ *---------------------------------------------------------------------
+ */
+@end example
+
+@section Level II Subroutines
+
+This section describes the level 2 subroutines.  As of this writing we
+present a brief summary of what each routine does.
+These routines are called in support of the eigensystem
+solvers but they can be useful for other calculations too.  
+
+Many of the level II
+routines do little or no checking of input data, hence are not as robust
+against input errors as the level I routines.  Also, some of the
+routines described in this section @b{cannot} currently be called directly
+from fortran (only because the fortran-C interface routines have not yet
+been tested).  
+
+The level II routines which can currently be called from fortran are:
+bortho, mxm25, mxm5x, mxm88, ortho, pstebz, resid, residual, and tresid.
+
+The memory requirements for the level II routines are desribed in the
+headers for the various routines.  The listed memory
+requirements are believed to be as large or somewhat larger than what the
+various routines
+actually use.  However, this has not currently been tested.
+
+Finally, before calling any of PeIGS routines, except the level I routines,
+one @b{must call the fortran routine mxinit() (mxinit_() from C)} to 
+initialize the communication package.
+
+@subsection Choleski Factorization of Positive Definite Symmetric Matrix
+@cindex choleski factorization
+@cindex C code: choleski
+
+This subroutine performs a submatrix Choleski factorization of a symmetric
+positive matrix with a column wrap using a list of processors.
+This code originated from Mike Heath @cite{(Geist, G. A., and M. T.
+Heath, ``Matrix Factorization on a Hypercube Multiprocessor,'' in
+Hypercube Multiprocessors 1986, SIAM, Philadelphia, 1986, pp. 161-180)}.
+We modified it for our purposes and are fully responsible for any bugs.
+
+The C syntax is:
+
+@cindex C routine choleski
+@example
+void choleski( n, vecA, mapA, iscratch, scratch, info )
+     
+     Integer            *n, *mapA, *iscratch, *info;
+     
+     DoublePrecision         *scratch;
+     
+     DoublePrecision        **vecA;
+  
+  /*
+   *  ==================================================================
+
+
+   *  The original code is due to Mike Heath.  George Fann
+   *  bastardized it for our code.  We thank Mike
+   *  for his generosity.  Any bugs and problems are introduced
+   *  by us.
+
+
+   *  Currently, this procedure only handles the case where the
+   *  lower triangular part of A is distributed to processors by columns.
+
+
+   *  Purpose
+   *  =======
+
+   *  choleski computes the Cholesky factorization of a real symmetric
+   *  positive definite matrix A in packed storage format.
+
+   *  The factorization has the form
+   *     A = L  * L'
+   *  where L is lower triangular.  On output the matrix A is overwritten by
+   *   the Choleski factor L.
+
+
+   *  Arguments
+   *  =========
+
+   *  In the following let:
+
+   *     me     = The id of this processor
+
+   *     nvecsA = The number of columns of A owned by this processor.
+   *              In particular, nvecsA = count_list(me, mapA, n).
+
+   *     nprocsA = Number of distinct processor id's in "mapA".  In
+   *               particular, nprocs = reduce_list( n, mapA, iscratch )
+
+   *  n       (input) (Integer *) scaler
+   *          The order of the matrix A.  n >= 0.
+
+   *  vecA    (input/output) (DoublePrecision **) array, length (nvecsA)
+   *          On entry, the portion of the lower triangular part of the
+   *          symmetric matrix A owned by this processor.
+
+   *          vecA[i] points to an array containing the lower triangular
+   *          part of the i-th column of A which is owned by this
+   *          processor, i = 0 to nvecsA.
+
+   *          On exit, if *info = 0, the factor L from the Cholesky
+   *          factorization A = L*L^(T).
+
+   *  mapA    (input) (Integer *) array, length (*n)
+   *          mapA[i] = the id of the processor which owns column i of A,
+   *          i = 0 to *n - 1.
+
+   *  iscratch  (integer workspace) (Integer *) array, length (2 n + 1)
+
+   *  scratch   (DoublePrecision workspace) (DoublePrecision *) array, length (n+1)
+
+   *            scratch must contain at least bufsiz bytes (see cmbbrf.h)
+
+
+   *  info      (output) (Integer *) scaler
+   *            = 0: successful exit
+   *            < 0: if info = -k, the k-th argument had an illegal value
+   *            > 0: if info = k, 1<= k <= n, the leading minor of order
+   *                 k is not positive definite, and the factorization
+   *                 could not be completed.
+
+   *  ==================================================================
+   */
+@end example
+
+@subsection Inverse of Lower Triangular Matrix
+@cindex inverse of lower triangular matrix
+
+The subroutine @b{inverseL} computes the inverse of a lower triangular matrix
+in column wrapped form(according to a list).  On output the input matrix is
+overwritten with its output.
+
+The C syntax is:
+
+@cindex C code: inverseL
+@example
+void inverseL ( msize, col, map, iwork, buffer, info)
+     Integer *msize, *map, *iwork, *info;
+     DoublePrecision **col, *buffer;
+     
+     /*
+       This routine computes the inverse of a lower triangular matrix.
+       On output, the lower triangular matrix is overwritten by its inverse.
+       The matrix is assume to be column wrapped and distributed according
+       to the array map.  Thus, map[i] = processor id which holds column
+       i of the matrix.
+
+       Arguments:
+       
+       msize = (input) integer, size of the matrix
+       
+       col = (input/1-D array of pointers to DoublePrecision numbers)
+	     col[j] -> the address of the j-th vector that this processor owns
+	     
+       map = (input/integer array) integer array, length n, such that for
+              the i-th column,
+	     map[i] = real processor id holding this column
+       
+       iscratch = (scratch/integer) integer scratch space of size nprocs
+
+       buffer = (scratch) DoublePrecision precision array
+       
+       info  = (output/integer) 
+               if info == 0 normal
+               if info == i > 0 then the i-th diagonal element
+	             ( in Fortran notation ) is smaller than
+                     dlamch("s"), the safe inverse limit: overflow 
+                     may have occurred.
+     */
+@end example
+
+@subsection Matrix Multiplication
+@cindex matrix multiplication
+
+There are several different matrix multiplication routines depending on
+how the data is distributed and the shape of the matrix.  The Fortran 77
+calling syntax is given in very little detail.  Most of the detail and
+descriptions of the routines are included with the C calling syntax.
+ 
+The Fortran 77 syntax is:
+
+@cindex F77 code: mxm25
+@example
+     SUBROUTINE mxm25 ( n1, n2, rowQ, mapQ, m, colW, mapW, colZ, iwork, work)
+     INTEGER          n1, n2, mapQ(*), m, mapW(*), iwork(*)
+     Double Precision rowQ(*), colW(*), colZ(*), work(*)
+@end example
+
+@cindex F77 code: mxm5x
+@example
+     SUBROUTINE mxm5x( n, rowU, mapU, m, colF, mapF, iscratch, scratch)
+     Integer          n, mapU(*), mapF(*),  m, iscratch(*)
+     Double Precision colF(*), rowU(*), scratch(*)
+@end example
+
+@cindex F77 code: mxm88
+@example
+     SUBROUTINE mxm88 ( n, colQ, mapQ, m, colW, mapW, iwork, work )
+     Integer          n, mapQ(*), m, mapW(*), iwork(*)
+     Double Precision colQ(*), colW(*), work(*)
+
+C  Note that the C routine mxm88 has one more argument, iptr, than the
+C  Fortran 77 call syntax listed here.
+@end example
+
+The input arguments for the above routines are the same as in the C codes
+listed below except that one changes the arguments of type
+"1-D array of pointers to DoublePrecision", i.e., 
+rowQ, colW, etc, to type "1-D array of double precision numbers" and 
+store the data in
+these arrays using the packed storage format described previously.
+The C code describes arrays of length n with indices
+of 0 to n-1, for fortran usage the indices should be 1 to n.
+
+The double precision work arrays for the Fortran 77 codes must be somewhat
+larger than listed below in the C calling syntax.  In particular, let ME,
+be the id of a processor, and let nvecsX be the number of entries in array
+mapX equal to ME, where X = Q,W,U, or F.  Then, on processor ME
+the extra memory requirements for the Fortran 77 routines are:
+
+@itemize @minus
+@item MXM25: increase size of work by nvecsQ+nvecsW+nvecsZ
+@item MXM5x: increase size of scratch by nvecsU+nvecsF+2
+@item MXM88: increase size of work by nvecsQ+2*nvecsW+3
+@end itemize
+
+The C syntax is:
+
+@cindex C code: mxm25
+@example
+void mxm25 ( n1, n2, rowQ, mapQ, m, colW, mapW, colZ, iwork, work)
+     Integer *n1, *n2, *mapQ, *m, *mapW, *iwork;
+     DoublePrecision **rowQ, **colW, **colZ, *work;
+
+/**************************************************************
+ *
+ * Subroutine mxm25
+ *
+   This subroutine does the matrix multiplication Z <- Q*W
+       
+   where matrix Q is a n1 x n2 general matrix in packed storage format,
+         distributed by rows,
+
+         matrix W is a general n2 x m matrix in packed storage format,
+         distributed by columns.
+
+         and matrix Z is the n1 x m product Q*W, distributed the same as W.
+       
+   In this version we assume that Q and W share the same processors
+   ( perhaps different data distributions )
+
+   It is ok to have colZ = colW.  However, in this
+   case each colZ[i]=colW[i] must point to a vector of
+   length = MAX{ n1, n2 }.
+
+   ARGUMENTS
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsW = number of entries in mapW equal to me
+                  (= count_list( me, mapW, m ))
+     nvecsQ = number of entries in mapQ equal to me
+                  (= count_list( me, mapQ, n1 ))
+     nvecsQ_max = maximum number of entries in mapQ equal to i,
+                  i = 0 to nprocs-1
+                  (= max over i of count_list( i, mapQ, n1 ))
+     sDP    = sizeof( DoublePrecision )
+
+   n1 ..... (input) INTEGER
+            The number of rows in matrix Q
+
+   n2 ..... (input) INTEGER
+            The number of columns in matrix Q
+            and the number of rows in matrix W
+
+   rowQ ... (input) array of pointers to DoublePrecision,
+                    length (nvecsQ)
+            The part of matrix Q owned by this processer stored
+            in packed format, i.e., rowQ[i] points to the start
+            of the i-th row of Q
+            owned by this processor, i = 0 to nvecsQ-1.
+                
+   mapQ ... (input) INTEGER array, length (n1)
+            The i-th row of Q is owned by processor
+            mapQ[i], i = 0 to n1-1.
+
+   m ...... (input) INTEGER
+            The number of columns in W.
+       
+   colW ... (input) array of pointers to DoublePrecision,
+                           length (nvecsW)
+
+            The part of matrix W owned by this processer stored
+            in packed format by columns, i.e., colW[i] points
+            to the first element of the i-th column of W
+            owned by this processor, i = 0 to nvecsW-1.
+                
+   mapW ... (input) INTEGER array, length (m)
+            The i-th column of W is 
+            owned by processor mapW[i], i = 0 to m-1.
+                
+   colZ ... (output) array of pointers to DoublePrecision,
+                     length (nvecsW)
+
+             The result matrix Z = Q * W stored identical to W.
+
+             It is ok to have colZ = colW.  However, in this
+             case each colZ[i]=colW[i] must point to a vector of
+             length = MAX{ n1, n2 }.
+
+   iwork .. (workspace) INTEGER array, length ( 3 * n1 + 2 * m )
+
+   work ... (workspace) DOUBLE PRECISION array, 
+                        length ( maximum ( n1 + m, (nvecsW + 2 * nvecsQ_max) * n2 )
+*/
+@end example
+
+@cindex C code: mxm5x
+@example
+void mxm5x( n, rowU, mapU, m, colF, mapF, iscratch, scratch)
+     Integer *n, *mapU, *mapF,  *m, *iscratch;
+     DoublePrecision **colF, **rowU, *scratch;
+  
+/**************************************************************
+ *
+ * Subroutine mxm5x
+ *
+   This subroutine does the matrix multiplication F <- U * F
+       
+   where U is a n x n upper trianguler matrix in packed storage format,
+   and row distributed,
+   and matrix F is a general n x m matrix distributed by columns.
+       
+   ARGUMENTS
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsU = number of entries in mapU equal to me
+              (= count_list( me, mapU, n ))
+     neleU_max = maximum number of elements of U owned by any
+                 processor.
+                 (= max over i of ci_size_( i, n, mapU) )
+     nvecsF = number of entries in mapF equal to me
+              (= count_list( me, mapF, m ))
+     sDP    = sizeof( DoublePrecision )
+
+   n ...... (input) INTEGER
+            The number of rows and columns of U, and the number
+            of rows of F.
+
+   rowU ... (input) array of pointers to DoublePrecision,
+                    length (nvecsU)
+            The part of matrix U owned by this processer stored
+            in packed format, i.e., rowU[i] points to the diagonal
+            element of the i-th row of U
+            owned by this processor, i = 0 to nvecsU-1.
+                
+   mapU ... (input) INTEGER array, length (n)
+            The i-th row of U is 
+            owned by processor mapU[i], i = 0 to n-1.
+
+   m ...... (input) INTEGER
+            m is the number of columns in F.
+       
+   colF ... (input/output) array of pointers to DoublePrecision,
+                           length (nvecsF)
+
+            On Entry:
+              The part of matrix F owned by this processer stored
+              in packed format by columns, i.e., colF[i] points
+              to the first element of the i-th column of F
+              owned by this processor, i = 0 to nvecsF-1.
+                
+            On Exit:
+              The result matrix U * F stored in the same manner as
+              F on entry.
+
+   mapF ... (input) INTEGER array, length (m)
+            The i-th column of F is 
+            owned by processor mapF[i], i = 0 to m-1.
+                
+   iscratch .. (workspace) INTEGER array, length ( 3*n+2*m +1 )
+
+   scratch.... (workspace) DOUBLE PRECISION array, 
+                        length ( maximum ( n+m, mxlbuf_()/sDP + 1,
+                                           (nvecsF * n + 2 * neleU_max )
+*/
+@end example
+
+@cindex C code: mxm88
+@example
+void mxm88 ( n, colQ, mapQ, m, colW, mapW, iwork, work, iptr)
+     Integer *n, *mapQ, *m, *mapW, *iwork;
+     DoublePrecision **colQ, **colW, *work, **iptr;
+
+/**************************************************************
+ *
+ * Subroutine mxm88
+ *
+   This subroutine does the matrix multiplication W <- Q * W
+       
+   where Q is a n x n symmetric matrix in packed storage format,
+   and row (or equivalently column) distributed,
+   and matrix W is a general n x m matrix distributed by columns.
+       
+   ARGUMENTS
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsW = number of entries in mapW equal to me
+                  (= count_list( me, mapW, m ))
+     nvecsQ = number of entries in mapQ equal to me
+                  (= count_list( me, mapQ, n ))
+     sDP    = sizeof( DoublePrecision )
+
+   n ...... (input) INTEGER
+            n is the dimension of the symmetric matrix Q
+
+   colQ ... (input) array of pointers to DoublePrecision,
+                    length (nvecsQ)
+            The part of matrix Q owned by this processer stored
+            in packed format, i.e., colQ[i] points to the diagonal
+            element of the i-th column (or equivalently row) of Q
+            owned by this processor, i = 0 to nvecsQ-1.
+                
+   mapQ ... (input) INTEGER array, length (n)
+            The i-th column (or equivalently row) of Q is 
+            owned by processor mapQ[i], i = 0 to n-1.
+
+   m ...... (input) INTEGER
+            m is the number of columns in W.
+       
+   colW ... (input/output) array of pointers to DoublePrecision,
+                           length (nvecsW)
+
+            On Entry:
+              The part of matrix W owned by this processer stored
+              in packed format by columns, i.e., colW[i] points
+              to the first element of the i-th column of W
+              owned by this processor, i = 0 to nvecsW-1.
+                
+            On Exit:
+              The result matrix Q * W stored in the same manner as
+              W on entry.
+
+   mapW ... (input) INTEGER array, length (m)
+            The i-th column of W is 
+            owned by processor mapW[i], i = 0 to m-1.
+                
+
+   iwork .. (workspace) INTEGER array, length ( 2*(n+m)+nvecsW+nvecsQ )
+
+   work ... (workspace) DOUBLE PRECISION array, 
+                        length ( maximum ( (nvecsW+1)*n, mxlbuf_()/sDP + 1 )
+
+   iptr ... (workspace ) array of pointers to DoublePrecision,
+                         length (nvecsW)
+
+*/
+@end example
+
+@subsection TRED2: Householder reduction of a symmetric matrix to tridiagonal form
+@cindex tred2
+
+Let @b{A} be a symmetric matrix stored in packed.  Then subroutine TRED2
+computes the Householder transformation matrix Q and the tridiagonal
+ matrix @b{T} such that
+@tex
+$
+{\bf A} = {\bf Q T Q^{T} }
+$
+@end tex
+
+This code originates from Shirish Chinchalkar.  We have modified it to suit
+our purpose.  We are responsible for introducing any bugs or errors.
+
+@cindex C code: tred2
+@example
+int tred2 (n, vecA, mapA, Q, mapQ, diag, upperdiag, iwork, work )
+     double **vecA,               /* matrix to be reduced */
+       **Q,                /* Householder matrix */
+       *diag,             /* diagonal elements of tri-diagonal matrix */
+       *upperdiag,        /* upper diagonal elements of tri-diagonal matrix */
+       *work;           /* Householder vector (temp space of size n doubles) */
+     
+     int   *n,                  /* problem size */
+       *mapA,
+       *mapQ,
+       *iwork;          /* integer scratch work space */
+  
+  /*
+
+ TRED2 : reduction of a real symmetric matrix to tri-diagonal form
+         Uses Householder reductions.
+
+ INPUT:
+    n     ->  integer , matrix size.
+   
+    **A   ->  (1-D array of pointers to doubles) input matrix to be reduced.
+
+    mapA  ->  (integer array/ input) integer array of length n
+                       distribution the 
+   
+   **Q    ->  (1-D array of pointers to doubles) Householder matrix to be stored
+                        in packed storage format as discussed in section 3.2.
+                        currently assumes that mapA[i] = mapQ[i] for all i
+   
+   mapQ        ->  (integer array/ input) integer array of length n
+                       distribution the same as mapA
+   
+    OUTPUT:
+   
+    diag[0:n-1]         ->  diagonal elements of the tri-diagonal matrix
+                        obtained from A
+    upperdiag[1:n-1]    ->  upper diagonal elements of the tri-diagonal matrix
+                        obtained from A. upperdiag[0] is set to 0.0 and
+                        upperdiag[1] to upperdiag[n-1] contains the desired
+                        result
+   
+    **Q    ->  Householder matrix ( generated by Householder reflections)
+               distributed by rows(or columns) in a wrap fashion (compact)
+               same distribution as mapA
+   
+    mapQ       (integer array of length n) current returns a copy of mapA,
+               same distribution as matrixA
+   
+   */
+@end example
+
+@subsection PSTEBZ eigenvalues of real symmetric tridiagonal matrix
+@cindex pstebz
+
+Given a real symmetric tridiagonal matrix @b{T}.  The subroutine
+@b{PSTEBZ} computes the specified eigenvalues of @b{T} by bisection
+using Sturm sequence.  The syntax used is not quit that of current LAPACK dstebz
+( notice that the e-array is different ).
+
+@cindex F77 code: PSTEBZ
+@example
+      subroutine pstebz( job, n, lb, ub, jjjlb, jjjub, abstol, d, e,
+     $                   mapZ, neigval, nsplit, eval, iblock, isplit,
+     $                   work, iwork, info)
+
+      Integer            job, n, jjjlb, jjjub, mapZ(*), neigval, nsplit,
+     $                   iblock(*), isplit(*), iwork(*), info
+      Double Precision   lb, ub, abstol, d(*), e(*), eval(*), work(*)
+c
+c     Arguments are the same as for the C call sequence, but any
+c     reference to "pointer to data type" should be interpreted as
+c     "array of data type".  Also, C routine indexing "from 0 to k-1" should
+c     be interpreted as indexing "from 1 to k" in fortran. 
+c
+@end example
+@cindex C code: pstebz
+@example
+void pstebz_( job, n, lb, ub, jjjlb, jjjub, abstol, d, e, mapZ, neigval,
+	     nsplit, eval, iblock, isplit, work, iwork, info)
+
+     Integer            *job, *n, *jjjlb, *jjjub, *mapZ, *neigval, *nsplit,
+                    *iblock, *isplit, *iwork, *info;
+     DoublePrecision         *lb, *ub, *abstol, *d, *e, *eval, *work;
+  
+/*
+ *  Parallel version of LAPACK's DSTEBZ.
+ 
+ *  This routine is directly callable from both FORTRAN and C.
+ *  The documentation below always uses FORTRAN array indexing,
+ *  i.e., 1 to N, rather then C array indexing, i.e.,  0 to N-1.
+ *  This should be kept in mind when calling this routine from C.
+ *  Also when calling this routine from C 
+ *    INTEGER (array)           means "pointer to Integer" and
+ *    DOUBLE PREICISION (array) means "pointer to DoublePrecision"
+ 
+ 
+ *  Purpose
+ *  =======
+ 
+ *  PSTEBZ computes the eigenvalues of a symmetric tridiagonal
+ *  matrix T.  The user may ask for all eigenvalues, all eigenvalues
+ *  in the half-open interval (LB, UB], or the JJJLB-th through JJJUB-th
+ *  eigenvalues.
+ 
+ *  To avoid overflow, the matrix must be scaled so that its
+ *  largest element is no greater than overflow**(1/2) *
+ *  underflow**(1/4) in absolute value, and for greatest
+ *  accuracy, it should not be much smaller than that.
+ 
+ *  See W. Kahan "Accurate Eigenvalues of a Symmetric Tridiagonal
+ *  Matrix", Report CS41, Computer Science Dept., Stanford
+ *  University, July 21, 1966.
+ 
+ *  Arguments
+ *  =========
+ 
+ 
+ *  JOB     (input) INTEGER
+ *          = 1  : ("All")   all eigenvalues will be found.
+ *          = 2  : ("Value") all eigenvalues in the half-open interval
+ *                           (LB, UB] will be found.
+ *          = 3  : ("Index") the JJJLB-th through JJJUB-th eigenvalues (of the
+ *                           entire matrix) will be found.
+ 
+ *  N       (input) INTEGER
+ *          The order of the tridiagonal matrix T.  N >= 0.
+ 
+ *  LB      (input) DOUBLE PRECISION
+ *  UB      (input) DOUBLE PRECISION
+ *          If JOB=2, the lower and upper bounds of the interval to
+ *          be searched for eigenvalues.  Eigenvalues less than or equal
+ *          to LB, or greater than UB, will not be returned.  LB < UB.
+ *          Not referenced if JOB = 1 or 3.
+ 
+ *  JJJLB   (input) INTEGER
+ *  JJJUB   (input) INTEGER
+ *          If JOB=3, the indices (in ascending order) of the
+ *          smallest and largest eigenvalues to be returned.
+ *          1 <= JJJLB <= JJJUB <= N, if N > 0.
+ *          Not referenced if JOB = 1 or 2.
+ 
+ *  ABSTOL  (input) DOUBLE PRECISION
+ *          The absolute tolerance for the eigenvalues.  An eigenvalue
+ *          (or cluster) is considered to be located if it has been
+ *          determined to lie in an interval whose width is ABSTOL or
+ *          less.  If ABSTOL is less than or equal to zero, then ULP*|T|
+ *          will be used, where |T| means the 1-norm of T.
+ 
+ *          Eigenvalues will be computed most accurately when ABSTOL is
+ *          set to twice the underflow threshold 2*DLAMCH('S'), not zero.
+ 
+ *  D       (input) DOUBLE PRECISION array, dimension (N)
+ *          The n diagonal elements of the tridiagonal matrix T.
+ 
+ *  E       (input) DOUBLE PRECISION array, dimension (N)
+ *          The first element of E, E(1), is junk, the rest of E, E(2:N),
+ *          contains the (n-1) off-diagonal elements of the tridiagonal
+ *          matrix T.
+ 
+ *  MAPZ    (input) INTEGER array, dimension (N)
+ *          A list of the ids of the processors which are to participate
+ *          in the eigenvalue computation.
+ 
+ *  NEIGVAL (output) INTEGER
+ *          The actual number of eigenvalues found. 0 <= NEIGVAL <= N.
+ 
+ *  NSPLIT  (output) INTEGER
+ *          The number of diagonal blocks in the matrix T.
+ *          1 <= NSPLIT <= N.
+ 
+ *  EVAL    (output) DOUBLE PRECISION array, dimension (N)
+ *          On exit, the first NEIGVAL elements of EVAL will contain the
+ *          eigenvalues.  (PSTEBZ may use the remaining N-NEIGVAL elements as
+ *          workspace.)
+ *          The eigenvalues will be grouped by split-off block (see IBLOCK,
+ *          ISPLIT) and ordered from smallest to largest within the block.
+ 
+ *  IBLOCK  (output) INTEGER array, dimension (N)
+ *          At each row/column j where E(j) is zero or small, the
+ *          matrix T is considered to split into a block diagonal
+ *          matrix.  On exit, if INFO = 0, IBLOCK(i) specifies to which
+ *          block (from 1 to the number of blocks) the eigenvalue EVAL(i)
+ *          belongs.  (DSTEBZ may use the remaining N-NEIGVAL elements as
+ *          workspace.)
+ 
+ *  ISPLIT  (output) INTEGER array, dimension (N)
+ *          The splitting points, at which T breaks up into submatrices.
+ *          The first submatrix consists of rows/columns 1 to ISPLIT(1),
+ *          the second of rows/columns ISPLIT(1)+1 through ISPLIT(2),
+ *          etc., and the NSPLIT-th consists of rows/columns
+ *          ISPLIT(NSPLIT-1)+1 through ISPLIT(NSPLIT)=N.
+ *          (Only the first NSPLIT elements will actually be used, but
+ *          since the user cannot know a priori what value NSPLIT will
+ *          have, N words must be reserved for ISPLIT.)
+ 
+ *  WORK    (workspace) DOUBLE PRECISION array, dimension ( )
+ 
+ *  IWORK   (workspace) INTEGER array, dimension ( )
+ 
+ *  INFO    (output) INTEGER
+ 
+ *          PSTEBZ attempts to return the same INFO on all processors in MAPZ.
+ *          Currently, however, if the input data is invalid, -50 < INFO < 0,
+ *          then INFO will be different on different processors.
+ 
+ *          = 0:   successful exit
+ 
+ *          < 0 &
+ *          > -50: if INFO = -i, the i-th argument had an illegal value
+ 
+ *          = -51: Then the input data was not the same on all processors in MAPZ
+ 
+ *          > 0:   some or all of the eigenvalues failed to converge or
+ *                 were not computed, or they were computed incorrectly:
+ 
+ *                 =1: routine DSTEBZ3 returned a non-zero info.  Meaning
+ *                     that on one or more processors some or all of the
+ *                     eigenvalues failed to converge or were not computed
+ *                     In this case the processor with a non-zero info from
+ *                     DSETBZ3 prints and error message to stderr.
+ 
+ *                 =2: NSPLIT and/or ISPLIT were not the same on all processors
+ 
+ *                 =3: Relative processor i computed an eigenvalue larger than
+ *                     the smallest eigenvalue computed by relative processor i+1
+ *                     for some i.  This should not occur using the current algorithms.
+ 
+ *                 =4: The number of eigenvalues found in a block of T is bigger
+ *                     then the dimension of the block.
+ 
+ 
+ *               In theory INFO = 2, 3, or 4 should never occur.  If they do occur
+ *               then DSTEBZ3 failed to correctly compute the requested eigenvalues.
+ 
+ *               Note that DSTEBZ3 is a modification of LAPACK's DSTEBZ.  The
+ *               modifications had to be made to avoid gettings INFOs like 3 and 4.
+ 
+ */
+@end example
+
+@subsection PSTEIN: eigenvectors of real symmetric tridiagonal matrix
+@cindex pstein
+Given a real symmetric tridiagonal matrix @b{T} and some of its
+eigenvalues.  The subroutine @b{PSTEBZ} computes the specified
+eigenvectors of @b{T}.  The syntax used is not quit that of current 
+LAPACK dstein ( notice that the e-array is different ).
+
+@cindex C code: pstein
+@example
+void pstein ( n, dd, ee, meigval, eval, iblock, nsplit, isplit,
+	     mapZ, vecZ, ddwork, iiwork, ppiwork, info )
+     
+     Integer            *n, *meigval, *iblock, *nsplit, *isplit, *mapZ,
+                        *iiwork, *info, **ppiwork;
+     DoublePrecision        *dd, *ee, *eval, **vecZ, *ddwork;
+  
+  /*
+
+   * Driver to compute eigenvectors of a symmetric tridiagonal matrix.
+   * Basically a parallel version of LAPACK's DSTEIN.
+
+   *  n ......... The dimension of the matrix.
+
+   *  dd ........ The diagonal of the matrix.
+
+   *  ee ........ The off-diagonal of the matrix.  ee[0] is junk, the
+   *              actual off-diagonal starts at ee[1].
+
+   *  meigval ... (input) Integer
+   *              The number of eigenvalues found
+
+   *  eval ...... (input) DoublePrecision array, length (neigval)
+   *              The actual eigenvalues.  Sorted by split of block,
+   *              and within a block sorted by value.
+
+   *  iblock .... (input) Integer array, length (neigval)
+   *              Array from pstebz.
+
+   *  nsplit .... (input) Integer
+   *              The number of split points in the tridiagonal matrix.
+   *              From pstebz.
+
+   *  isplit .... (input) Integer array, length (nsplit)
+   *              Array from pstebz.
+
+   *  mapZ    (input/output) INTEGER array, dimension (meigval)
+   *          On entry:
+
+   *          mapZ(i) = the id of a processor which has room for the
+   *                    i-th eigenvector, i = 0 to meigval-1
+   *          On exit:
+   *            mapZ(i) = the id of the processor which actually owns the i-th
+   *                      eigenvector, i = 0 to meigval-1.
+
+   *          The value of mapZ on exit may be different then on entry.
+
+   *  vecZ    (output) array of pointers to DoublePrecision (DoublePrecision **)
+   *                   dimension ( nvecsZ )
+   *          On entry:
+   *             vecZ[i], i = 0 to nvecsZ-1, should point to an array of length n.
+
+   *          On exit:
+
+   *            vecZ[i], i = 0 to nvecsZ-1, points to the i-th eigenvector
+   *            (as determined by the exit values in mapZ) owned by this
+   *            processor.
+
+   *            The eigenvectors are normalized such that: Z'* Z = I.
+
+
+   *  ddwork .... (workspace) DoublePrecision array
+   *  iiwork .... (workspace) Integer array,
+   *  ppiwork ... (workspace) array of pointers to Integer,
+
+
+   *  INFO ... (output) INTEGER
+
+   *           PSTEIN attempts to return the same INFO on all processors in MAPZ.
+   *           Currently, however, if the input data is invalid, -50 < INFO < 0,
+   *           then INFO will be different on different processors.
+
+   *           = 0:   successful exit
+
+   *           -50 <= INFO < 0:
+   *                  Then the (-INFO)-th argument had an illegal value
+
+   *           = -51: Then the input data was not the same on all processors in MAPZ
+
+   *           0 < INFO <= MEIGVAL:
+   *                  Then the INFO-th eigenvector failed to converge, but all
+   *                  lower numbered eigenvectors did converge.
+
+   *           N < INFO:
+   *                  Then the residual,
+   *                  res == ( max_i |T z_i-lamba_i z_i | /( eps |T|) ),
+   *                  for the tridiagonal eigenproblem was excessively large.
+   *                  In particular, INFO = N + (Integer) log10( res )
+   */
+@end example
+
+@subsection Residual and Orthogonality checks
+@cindex residual and orthogonality checks
+
+This section describes routines for computing residuals for the various
+eigenproblems, and for testing the orthogonality of computed eigenvectors.
+The Fortran 77
+calling syntax is given in very little detail.  Most of the detail and
+descriptions of the routines are included with the C calling syntax.
+ 
+The Fortran 77 syntax is:
+
+@cindex F77 code: tresid
+@example
+     SUBROUTINE tresid( n, m, d, e, colZ, mapZ, eval, iwork, work, res, info)
+     Integer         n, m, mapZ(*), iwork(*), info
+     DoublePrecision d(*), e(*), colZ(*), eval(*), work(*), res
+@end example
+
+@cindex F77 code: resid
+@example
+     SUBROUTINE resid( n, colA, mapA, m, colZ, mapZ, eval, iwork, work,
+                       res, info)
+     Integer         n, mapA(*), m, mapZ(*), iwork(*), info
+     DoublePrecision colA(*), colZ(*), eval(*), work(*), res
+
+C  Note that the C routine resid has one more argument, ibuffptr, than the
+C  Fortran 77 call syntax listed here.
+@end example
+
+@cindex F77 code: residual
+@example
+     SUBROUTINE residual( n, colA, mapA, colB, mapB, m, colZ, mapZ, eval,
+                          iwork, work, res, info)
+     Integer         n, mapA(*), mapB(*), m, mapZ(*), iwork(*), info
+     DoublePrecision colA(*), colB(*), colZ(*), eval(*), work(*), res
+
+C  Note that the C routine residual has one more argument, ibuffptr, than the
+C  Fortran 77 call syntax listed here.
+@end example
+
+@cindex F77 code: ortho
+@example
+     SUBROUTINE ortho( n, m, colZ, mapZ, iwork, work, ort, info)
+     Integer n, m, mapZ(*), iwork(*), info
+     DoublePrecision colZ(*), work(*),  ort
+
+C  Note that the C routine ortho has one more argument, ibuffptr, than the
+C  Fortran 77 call syntax listed here.
+@end example
+
+@cindex F77 code: bortho
+@example
+     SUBROUTINE bortho( n, colB, mapB, m, colZ, mapZ, iwork, work, ort, info)
+     Integer         n, mapB(*), m, mapZ(*), iwork(*), info
+     DoublePrecision colB(*), colZ(*), work(*),  ort
+
+C  Note that the C routine bortho has one more argument, ibuffptr, than the
+C  Fortran 77 call syntax listed here.
+@end example
+
+The input arguments for the above routines are the same as in the C codes
+listed below except that one changes the arguments of type
+"1-D array of pointers to DoublePrecision", i.e., 
+rowQ, colW, etc, to type "1-D array of double precision numbers" and 
+store the data in
+these arrays using the packed storage format described previously.
+The C code describes arrays of length n with indices
+of 0 to n-1, for fortran usage the indices should be 1 to n.
+
+The work arrays for the Fortran 77 codes must be somewhat
+larger than listed below in the C calling syntax.  In particular, let ME,
+be the
+id of a processor, and let nvecsX be the number of entries in array
+mapX equal to ME, where X = Q,W,U, or F.  Then, on processor ME
+the extra memory requirements for the Fortran 77 routines are:
+@itemize @minus
+@item TRESID: increase size of work by nvecsZ+1
+@item RESID: increase size of work by nvecsA+3*nvecsZ+4
+@item RESIDUAL: increase size of work by nvecsA+nvecsB+4*nvecsZ+6
+@item ORTHO: increase size of work by 2*nvecsZ+2
+@item BORTHO: increase size of work by nvecsB+4*nvecsZ+5
+@end itemize
+
+
+The C syntax is:
+
+@cindex C code: tresid
+@example
+void tresid( n, m, d, e, colZ, mapZ, eval, iwork, work, res, info)
+     Integer *n, *m, *mapZ, *iwork, *info;
+     DoublePrecision *d, *e, **colZ, *eval, *work, *res;
+     
+/*
+       this subroutine computes the residual
+       
+       res = max_{i} | T z_{i} - \lambda_{i} z_{i} |/( | T | * ulp )
+       
+       where T is an n-by-n  tridiagonal matrix,
+        ( \lambda_{i} , z_{i} ) is a standard eigen-pair, and
+       ULP = (machine precision) * (machine base)
+       
+       |T| is the 1-norm of T
+       |T z_{i} .... | is the infinity-norm
+       res is reasonable if it is of order about 50 or less.
+       
+   Arguments
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsZ = number of entries in mapZ equal to me
+                  (= count_list( me, mapZ, n ))
+     sDP    = sizeof( DoublePrecision )
+
+       
+   n....... (input) INTEGER
+            dimension of the matrix T
+
+   m....... (input) INTEGER
+            number of eigenvalues/eigenvectors
+
+   d....... (input) DOUBLE PRECISION array, length (n)
+            diagonal of T
+
+   e....... (input) DOUBLE PRECISION array, length (n)
+            e[0] = junk,
+            e[1:n-1] = sub-diagonal of T
+                     = super-diagonal of T
+  
+   colZ ... (input) array of pointers to DoublePrecision,
+                    length (nvecsZ)
+            The part of matrix Z owned by this processer, stored
+            in packed format, i.e., colZ[i] points to the start
+            of the i-th column of matrix Z owned by this
+            processor, i = 0 to nvecsZ-1.
+                
+   mapZ ... (input) INTEGER array, length (m)
+            The i-th column of matrix Z is owned by processor
+            mapZ[i], i = 0 to m-1.
+
+   eval.... (input) DOUBLE PRECISION array, length (m)
+            the eigenvalues
+       
+   iwork... (workspace) INTEGER array, length(m)
+
+   work.... (workspace) DOUBLE PRECISION array,
+                        length( mxlbuf_() / sDP + 1 )
+       
+   res..... (output) INTEGER
+            the residual described above.
+
+   info.... (output) INTEGER
+            = 0, not currently used
+*/
+@end example
+
+@cindex C code: resid
+@example
+void resid( n, colA, mapA, m, colZ, mapZ, eval, ibuffptr, iwork, work,
+            res, info)
+     Integer *n, *mapA, *m, *mapZ, *iwork, *info;
+     DoublePrecision **colA, **colZ, *eval, **ibuffptr, *work, *res;
+     
+/*
+   this subroutine computes the residual
+       
+   res = max_{i} | A z_{i} - \lambda_{i} z_{i} |/( | A | * ulp )
+       
+   where 
+   A is an n-by-n symmetric matrix, in packed storage format,
+   column (or equivalently row) distributed
+
+   (lambda_i, z_i) is a standard eigen-pair of A and
+   Z is an n-by-m matrix of eigenvectors, in packed storage format,
+   column distributed
+
+   ULP = (machine precision) * (machine base)
+       
+   |A z_{i} ... | is the infinity-norm,
+   |A| is the 1-norm of A,
+   res is reasonable if it is of order about 50 or less.
+
+   Arguments
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsA = number of entries in mapA equal to me
+                  (= count_list( me, mapA, n ))
+     nvecsZ = number of entries in mapZ equal to me
+                  (= count_list( me, mapZ, m ))
+     sDP    = sizeof( DoublePrecision )
+
+       
+   n....... (input) INTEGER
+            dimension of the matrix A
+
+   colA ... (input) array of pointers to DoublePrecision,
+                    length (nvecsA)
+            The part of matrix A owned by this processer stored
+            in packed format, i.e., colA[i] points to the diagonal
+            element of the i-th column (or equivalently row) of A
+            owned by this processor, i = 0 to nvecsA-1.
+                
+   mapA ... (input) INTEGER array, length (n)
+            The i-th column (or equivalently row) of A is 
+            owned by processor mapA[i], i = 0 to n-1.
+
+   m....... (input) INTEGER
+            number of columns of Z, i.e. # of eigenvalues/eigenvectors
+
+   colZ ... (input) array of pointers to DoublePrecision,
+                    length (nvecsZ)
+            The part of matrix Z owned by this processer, stored
+            in packed format, i.e., colZ[i] points to the start
+            of the i-th column of matrix Z owned by this
+            processor, i = 0 to nvecsZ-1.
+                
+   mapZ ... (input) INTEGER array, length (m)
+            The i-th column of matrix Z is owned by processor
+            mapZ[i], i = 0 to m-1.
+
+   eval.... (input) DOUBLE PRECISION array, length (m)
+            the eigenvalues
+       
+   ibuffptr (workspace) array of pointers to DoublePrecision,
+                        length (2 * nvecsZ + 1)
+
+   iwork... (workspace) INTEGER array, 
+                        length( m + maximum( nprocs, n+nvecsA, i_mxm88 ))
+                        where i_mxm88 = 2*(n+m)+nvecsA+nvecsZ
+
+   work.... (workspace) DOUBLE PRECISION array,
+                        length( nvecsZ * n + maximum( d_mxm88,
+                                                 n + 1 + mxlbuf_() / sDP + 1 )
+                        where d_mxm88 = maximum ( (nvecsZ+1)*n,
+                                                  mxlbuf_()/sDP + 1 )
+       
+   res..... (output) DOUBLE PRECISION
+            the residual described above.
+
+   info.... (output) INTEGER
+            = 0, not currently used
+       
+ */
+@end example
+
+@cindex C code: residual
+@example
+void residual( n, colA, mapA, colB, mapB, m, colZ, mapZ, eval,
+                ibuffptr, iwork, work, res, info)
+     Integer *n, *mapA, *mapB, *m, *mapZ, *iwork, *info;
+     DoublePrecision **colA, **colB, **colZ, *eval, **ibuffptr, *work, *res;
+     
+/*
+       
+   This subroutine computes the residual
+       
+   res = max_{i} | A z_{i} - \lambda_{i} B z_{i} |/( | A | * ulp )
+       
+   where 
+
+   A is an n-by-n symmetric matrix, in packed storage format,
+   column (or equivalently row) distributed
+   
+   B is an n-by-n symmetric matrix, in packed storage format,
+   column (or equivalently row) distributed
+   
+   (lambda_i, z_i) is a generalized eigen-pair and
+   Z is an n-by-m matrix of eigenvectors, in packed storage format,
+   column distributed
+   
+   ULP = (machine precision) * (machine base)
+       
+   |A z_{i} ... | is the infinity-norm,
+   |A| is the 1-norm of A,
+
+   res is reasonable if it is of order about 50 or less.
+       
+   Arguments
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsA = number of entries in mapA equal to me
+              (= count_list( me, mapA, n ))
+     nvecsB = number of entries in mapB equal to me
+              (= count_list( me, mapB, n ))
+     nvecsZ = number of entries in mapZ equal to me
+              (= count_list( me, mapZ, m ))
+     sDP    = sizeof( DoublePrecision )
+
+       
+   n....... (input) INTEGER
+            size of the symmetric matrices A and B,
+            and the number of rows in Z.
+
+   colA ... (input) array of pointers to DoublePrecision,
+                    length (nvecsA)
+            The part of matrix A owned by this processer stored
+            in packed format, i.e., colA[i] points to the diagonal
+            element of the i-th column (or equivalently row) of A
+            owned by this processor, i = 0 to nvecsA-1.
+                
+   mapA ... (input) INTEGER array, length (n)
+            The i-th column (or equivalently row) of A is 
+            owned by processor mapA[i], i = 0 to n-1.
+
+   colB ... (input) array of pointers to DoublePrecision,
+                    length (nvecsB)
+            The part of matrix B owned by this processer stored
+            in packed format, i.e., colB[i] points to the diagonal
+            element of the i-th column (or equivalently row) of B
+            owned by this processor, i = 0 to nvecsB-1.
+                
+   mapB ... (input) INTEGER array, length (n)
+            The i-th column (or equivalently row) of B is 
+            owned by processor mapB[i], i = 0 to n-1.
+
+   m....... (input) INTEGER
+            number of columns of Z, i.e., # of eigenvalues/eigenvectors
+
+   colZ ... (input) array of pointers to DoublePrecision,
+                    length (nvecsZ)
+            The part of matrix Z owned by this processer, stored
+            in packed format, i.e., colZ[i] points to the start
+            of the i-th column of matrix Z owned by this
+            processor, i = 0 to nvecsZ-1.
+                
+   mapZ ... (input) INTEGER array, length (m)
+            The i-th column of matrix Z is owned by processor
+            mapZ[i], i = 0 to m-1.
+
+   eval.... (input) DOUBLE PRECISION array, length (m)
+            the eigenvalues
+       
+   ibuffptr (workspace) array of pointers to DoublePrecision,
+                        length (3 * nvecsZ + 3)
+
+   iwork... (workspace) INTEGER array, 
+                        length( m + nvecsA+nvecsB+nvecsZ+
+                                MAX( i_mxm88, nprocs, nvecsA + n )
+                        where i_mxm88 = 2*(n+m)+nvecsA+nvecsZ+nvecsB
+
+   work.... (workspace) DOUBLE PRECISION array,
+                        length( 2*nvecsZ * n + maximum( d_mxm88,
+                                                n + 1 + mxlbuf_() / sDP + 1 )
+                        where d_mxm88 = maximum ( (nvecsZ+1)*n,
+                                                  mxlbuf_()/sDP + 1 )
+       
+   res..... (output) INTEGER
+            the residual described above.
+
+   info.... (output) INTEGER
+            = 0, not currently used
+       
+ */
+@end example
+
+@cindex C code: ortho
+@example
+void ortho( n, m, colZ, mapZ, ibuffptr, iwork, work, ort, info)
+     Integer *n, *m, *mapZ, *iwork, *info;
+     DoublePrecision **colZ, **ibuffptr, *work,  *ort;
+     
+/*
+       
+   This subroutine computes the infinity-norm measure:
+       
+   ort = max_i | (Z^t.Z)_i - I_i | / ULP,
+
+   for the standard symmetric eigensystem problem where
+
+     Z is N-by-M
+     I is M-by-M.
+     Z_i is an eigenvector,
+     (Z^t.Z)_i is the i-th column of Z^t.Z
+     I_i is the i-th column of the m-by-m identity matrix
+     ULP = (machine precision) * (machine base)
+     |.| is the infinity-norm.
+
+   res is reasonable if it is of order about 50 or less.
+
+
+   MUST have M <= N.  If M > N then program exits.
+   This is not a limitation of this subroutine as M > N
+   implies the columns of Z are linearly dependent, which
+   implies "ort" will always be large in this case.
+
+   Arguments
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsZ = number of entries in mapZ equal to me
+                  (= count_list( me, mapZ, m ))
+     nvecsZ_max = maximum number of entries in mapZ equal to i,
+                  i = 0 to nprocs-1
+                  (= max over i of count_list( i, mapZ, m ))
+     sDP    = sizeof( DoublePrecision )
+
+       
+   n....... (input) INTEGER
+            Number of rows in Z
+
+   m....... (input) INTEGER
+            number of columns in Z (i.e., # of 
+            eigenvalues/eigenvectors).
+            Must have m <= n.
+
+   colZ ... (input) array of pointers to DoublePrecision,
+                    length (nvecsZ)
+            The part of matrix Z owned by this processer, stored
+            in packed format, i.e., colZ[i] points to the start
+            of the i-th column of matrix Z owned by this
+            processor, i = 0 to nvecsZ-1.
+                
+   mapZ ... (input) INTEGER array, length (m)
+            The i-th column of matrix Z is owned by processor
+            mapZ[i], i = 0 to m-1.
+
+   ibuffptr (workspace) array of pointers to DoublePrecision,
+                        length(nvecsZ)
+
+   iwork... (workspace) INTEGER array, length( 7 * m )
+
+   work.... (workspace) DOUBLE PRECISION array,
+                        length( nvecsZ * n + maximum( d_mxm25,
+                                                    mxlbuf_() / sDP + 1 )
+                        where d_mxm25 = maximum ( 2*m,
+                                                  (nvecsZ + 2*nvecsZ_max)*n )
+       
+   ort..... (output) INTEGER
+            the residual described above.
+
+   info.... (output) INTEGER
+            = 0, not currently used
+       
+ */
+@end example
+
+@cindex C code: b_ortho
+@example
+void b_ortho ( n, colB, mapB, m, colZ, mapZ, ibuffptr, iwork, work, ort, info)
+     Integer *n, *mapB, *m, *mapZ, *iwork, *info;
+     DoublePrecision **colB, **colZ, **ibuffptr, *work,  *ort;
+     
+/*
+   This subroutine computes the  infinity-norm measure:
+       
+   ort = max_i | (Z^t.B.Z)_i - I_i | / ULP,
+
+   for the generalized symmetric eigensystem problem where
+
+     Z is N-by-M and distributed by columns
+     B is N-by-N symmetric and in packed storage
+     I is M-by-M.
+     Z_i is an eigenvector,
+     (Z^t.B.Z)_i is the i-th column of Z^t.B.Z
+     I_i is the i-th column of the m-by-m identity matrix
+     ULP = (machine precision) * (machine base)
+     |.| is the infinity-norm.
+
+   res is reasonable if it is of order about 50 or less.
+       
+   MUST have M <= N.  If M > N then program exits.
+   This is not a limitation of this subroutine as M > N
+   implies the columns of Z are linearly dependent, which
+   implies "ort" will always be large in this case.
+
+   Arguments
+   ---------
+   In the following:
+
+     INTEGER          = "pointer to Integer"
+     DOUBLE PRECISION = "pointer to DoublePrecision"
+
+     me     = this processor's id (= mxmynd_())
+     nprocs = number of allocated processors ( = mxnprc_())
+     nvecsZ = number of entries in mapZ equal to me
+                  (= count_list( me, mapZ, n ))
+     nvecsZ_max = maximum number of entries in mapZ equal to i,
+                  i = 0 to nprocs-1
+                  (= max over i of count_list( i, mapZ, n ))
+     sDP    = sizeof( DoublePrecision )
+
+       
+   n....... (input) INTEGER
+            Number of rows and columns in B, and
+            the number of rows in Z
+
+   colB ... (input) array of pointers to DoublePrecision,
+                    length (nvecsB)
+            The part of matrix B owned by this processer stored
+            in packed format, i.e., colB[i] points to the diagonal
+            element of the i-th column (or equivalently row) of B
+            owned by this processor, i = 0 to nvecsB-1.
+                
+   mapB ... (input) INTEGER array, length (n)
+            The i-th column (or equivalently row) of B is 
+            owned by processor mapB[i], i = 0 to n-1.
+
+   m....... (input) INTEGER
+            number of columns in Z (i.e., # of 
+            eigenvalues/eigenvectors).
+            Must have m <= n.
+
+   colZ ... (input) array of pointers to DoublePrecision,
+                    length (nvecsZ)
+            The part of matrix Z owned by this processer, stored
+            in packed format, i.e., colZ[i] points to the start
+            of the i-th column of matrix Z owned by this
+            processor, i = 0 to nvecsZ-1.
+                
+   mapZ ... (input) INTEGER array, length (m)
+            The i-th column of matrix Z is owned by processor
+            mapZ[i], i = 0 to m-1.
+
+   ibuffptr (workspace) array of pointers to DoublePrecision,
+                        length( 3*nvecsZ + 1)
+
+   iwork... (workspace) INTEGER array, 
+                        length( n+m + MAX{nprocs, 3*n+2*m+nvecsB+nvecsZ }
+
+   work.... (workspace) DOUBLE PRECISION array,
+                        length( nvecsZ * (n+m) + maximum( d_mxm25, d_mxm88,
+                                                          mxlbuf_() / sDP + 1 )
+                        where d_mxm25 = maximum( n+m,
+                                                 (nvecsZ + 2*nvecsZ_max)*n )
+                              d_mxm88 = maximum ( (nvecsZ+1)*n, 
+                                                  mxlbuf_()/sDP + 1 )
+       
+   ort..... (output) INTEGER
+            the residual described above.
+
+   info.... (output) INTEGER
+            = 0, not currently used
+ */
+@end example
+
+
+@node Utilities
+@chapter Utilites
+
+PeIGS has a few utilites that may assist you in allocating
+scratch space, find array index of matrix elements stored in 1-D arrays.
+
+@section FMEMREQ and memreq_: Scratch Memory Size
+
+Since scratch space may vary depending on data distribution of the matrices,
+PeIGS provides a subroutine @b{FMEMREQ} and @b{memreq_} for determining
+on each processor the amount of scratch storage space that is required to
+complete the computation safely.
+
+Currently, @b{FMEMREQ} and @b{memreq_} only provide the scratch memory space
+requirment information for the general, the standard, and the tridiagonal 
+symmetric eigensystem drivers (i.e., the level I routines).
+
+The F77 calling syntax for FMEMREQ is:
+
+@cindex F77 code: FMEMREQ
+@example
+        subroutine FMEMREQ ( type, n, mapA, mapB, mapZ, isize,
+     $     rsize, ptrsize, iwork)
+        integer type, n, isize, rsize, ptrsize
+        integer mapA(*), mapB(*), mapZ(*), iwork(*)
+c
+c    input:
+c    ------
+c    type (input/integer)
+c         return memory requirements for:
+c         = 0    the generalized eigensystem problem (pdspgvx or pdspgv )
+c         = 1    the standard eigensystem problem (pdspevx or pdspev )
+c         = 2    the tri-diagonal standard eigensystem problem (pdsptri )
+
+c    n: size of the A and B matrices
+
+c   mapA : integer array of size n;
+c   mapA[i], 0< i <= n, is the processor holding this vector
+
+c     mapB : integer array of size n;
+c     mapB[i], 0< i <= n, is the processor holding this vector
+c              not used unless type = 0.
+
+c    mapZ : integer array of size n
+c    mapZ[i], 0< i <= n, is the processor holding this vector
+
+c    output:
+
+c    isize = size of integer workspace required
+c    rsize = size of Double precision workspace required
+c    ptr_size = size of secondary Double precision workspace required
+c               this will be converted to an array of 
+c               "pointers to double precision"
+c    
+c    iscratch ... integer scratch space of length 3*n
+@end example
+
+The C calling syntax for @b{memreq_} is:
+
+@cindex C code: memreq_
+@example
+void memreq_(type, n, mapA, mapB, mapZ, isize, rsize, ptr_size, iscratch )
+     Integer *type, *n, *mapA, *mapB, *mapZ, *isize, *rsize, *ptr_size, *iscratch;
+
+/*
+    this subroutine computes the memory requirements for this processor to
+    safely setup the eigensystem problem.  On output, isize, risize, and
+    ptr_size
+    are the sizes ( in the respective data types ) of the data needed
+    by the eigensystem
+    program.  It performs the basic error checks and assumes that the user has
+    input the correct information into type, n, mapA, mapB, mapZ
+    
+    input:
+                 memory for 
+
+   *type = 0    the generalized eigensystem problem (pdspgvx or pdspgv )
+         = 1    the standard eigensystem problem (pdspevx or pdspev )
+         = 2    the tri-diagonal standard eigensystem problem (pdsptri )
+ 
+     n: size of the matrix
+ 
+     mapA : integer array of size n;
+     mapA[i], 0<= i < n, is the processor holding this vector
+ 
+     mapB : integer array of size n;
+     mapB[i], 0<= i < n, is the processor holding this vector
+              not used unless type = 0
+    
+    mapZ : integer array of size n
+    mapZ[i], 0<= i < n, is the processor holding this vector
+    
+    output:
+    
+    isize = size of integer workspace required
+    rsize = size of Double precision workspace required
+    ptr_size= size of array of "pointer to DoublePrecision" workspace
+    
+    iscratch ... integer scratch space of length 3*n
+
+    at this point one can allocate the required memory using C
+    or using off-sets from Fortran arrays
+*/
+@end example
+
+@section General Utilities
+
+There are 3 general utilities that may be of use.
+In F77: @b{CI_ENTRY}, @b{CI_SIZE}, @b{FIL_MAPVEC}. In C, @b{ci_entry},
+@b{ci_size_}, and @b{fil_mapvec_}.
+
+Their use is listed below for the fortran version.  The analogous description
+applies to the C version.
+
+@itemize @minus
+@item CI_ENTRY :returns index a(i,j) in Fortran for a 1-D data array
+            storing the lower triangular part of a
+            symmetric matrix
+ 
+@item CI_SIZE:  returns the total memory required
+             for "standard" column
+              wrapping of a symmetric matrix
+ 
+@item FIL_MAPVEC: from map construct a correspondance
+              mapvec: the real column/row index that the matrix
+              on this processor owns
+@end itemize
+
+@subsection CI_ENTRY and ci_entry_
+
+
+@cindex F77 code: CI_ENTRY
+@example
+        integer function ci_entry (me, n, i, j, map)
+        integer me, n, i, j, map(*)
+c
+c    PeIGS utility routine
+c    
+c    this routine returns the F77 index of the a(i,j)
+c    for a symmetric matrix with i >= j
+c    on processor me stored using a 1-D array
+c    
+c    if (processor = me)
+c    doesn't own this element -1 is returned
+c    
+c    Argument:
+c    
+c    me        = (input/integer) processor id
+c    
+c    n          = (input/integer) dimension of the matrix
+c    
+c    i           = (input/integer) the row index of the element a[j][i]
+c    
+c    j           = (input/integer) the column index of the element a[j][i]
+c    
+c    map      = (input/integer array ) integer array of length n
+c    map[j] = the processor id holding column j
+c    
+@end example
+@cindex C code: ci_entry
+@example
+int ci_entry (me, n, i, j, map)
+     int *me, *n, *i, *j, *map;
+  /*
+    PeIGS utility routine
+    
+    this routine returns the C index of the a(i,j)
+    for a symmetric matrix with i >= j
+    on processor me stored using a 1-D array
+    
+    if (processor = me)
+    doesn't own this element -1 is returned
+    
+    Argument:
+    
+    me        = (input/integer) processor id
+    
+    n          = (input/integer) dimension of the matrix
+    
+    i           = (input/integer) the row index of the element a[j][i]
+    
+    j           = (input/integer) the column index of the element a[j][i]
+    
+    map      = (input/integer array ) integer array of length n
+    map[j] = the processor id holding column j
+    
+    */
+@end example
+@cindex F77 code: ci_size
+@example
+        integer function ci_size_ (me, n, map)
+        integer me, n, map(*)
+c
+c    Fortran and C callable ( not very portable )
+c    
+c    returns the total number of double precision
+c    storage location required for storing the lower
+c    triangular part of a symmetric matrix distributed
+c    according the map
+c    
+c    me         = (input/integer) processor id
+c    
+c    n           = (input/integer) dimension of the matrix and also
+c                   the length of the array map
+c    
+c    map(*)   = (input/integer array) length n array of processor ids
+c    
+@end example
+@cindex C code: ci_size_
+@example
+int ci_size_ (me, n, map)
+     int *me, *n, *map;
+  /*
+    Fortran and C callable
+    
+    returns the total number of double precision
+    storage location required for storing the lower
+    triangular part of a symmetric matrix distributed
+    according the map
+    
+    me         = (input/integer) processor id
+    
+    n           = (input/integer) dimension of the matrix and also
+    the length of the array map
+    
+    map(*)   = (input/integer array) length n array of processor ids
+    
+    */
+@end example
+
+@cindex F77 code: FIL_MAPVEC
+@example
+        integer function fil_mapvec ( me, n, map, mapvec)
+        integer me, n, map, mapvec(*)
+c
+c    from the map array construct a shorter
+c    array with information about the vectors stored on this processor
+c
+c       may be compatibility problems between C and fortran     
+c
+c    mapvec(i) = j
+c    i = the i-th vector stored on this processor
+c    j = the real column/row indx of the i-th vector
+c
+c    returns the number of vectors on this processor given
+c    by map and also the mapvec list
+c
+c    argument:
+c
+c    me         = (input/integer) node id
+c    
+c    n           = (input/integer) dimension of the matrix
+c    
+c    map       = (input/integer array) distribution of the columns of the matrix
+c                               length n
+c    
+c    mapvec  = (output/integer array) length n
+c    
+@end example
+@cindex C code: fil_mapvec_
+@example
+int fil_mapvec_ ( me, n, map, mapvec)
+     int *me, *n, *map, *mapvec;
+  /*
+    from the map array construct a shorter
+    array with information about the vectors stored on this processor
+
+    mapvec[i] = j
+    i = the i-th vector stored on this processor
+    j = the real column/row indx of the i-th vector
+
+    returns the number of vectors on this processor given
+    by map and also the mapvec list
+
+    argument:
+
+    me         = (input/integer) node id
+    
+    n           = (input/integer) dimension of the matrix
+    
+    map       = (input/integer array) distribution of the columns of the matrix
+                                length n
+    
+    mapvec  = (output/integer array) length n
+    
+    */
+@end example
+
+@cindex C code: sfnorm
+@example
+void sfnorm( n, colA, mapA, norm, iwork, work, info)
+     Integer *n, *mapA, *iwork, *info;
+     DoublePrecision **colA, *work, *norm;
+
+  /*
+    computes the F-norm of a symmetric n-by-n matrix A, where
+
+    F-norm(A) = sqrt( sum_{i,j} a_{i,j}^2 )
+    
+    n       = size of the matrix
+    colA    = DoublePrecision pointer to the columns
+    mapA    = distribution of the columns
+    iwork   = integer scratch space
+    work    = DoublePrecision precision scratch space
+    
+    */
+@end example
+
+@chapter Error Handling
+@cindex error handling
+
+Since the PeIGS routines are designed to work with lists of processors,
+and this list of processors may not be all the processors allocated --
+there may two PeIGS routines running on two different sets of processors
+simultaneously -- global checking of data does not work.  Instead,
+the set of processor ids appearing in mapA, mapB, and/or mapZ are used to
+determine a "master"  processor list.  PeIGS then tries to have all processors
+in this "master" list return the same INFO whenever possible.
+
+All of the level 1 and @b{some of the level 2 routines} do extensive
+checking of the input data.  In particular, they make
+sure that the input data on a processor is "vaild".
+If any input data is invalid on a processor, then that processor prints
+a negative value of INFO to the standard error output unit and terminates
+program execution.   In this case other processors are not informed of the
+error and may continue program execution.  If some processors have invalid
+data and some have valid data, then some of the processors will continue
+running and will have to be killed by the user.
+
+If all of the input data on each processor is valid, then the processors
+in the "master" processor list compare their data to make sure it is
+consistent across the processors.
+If the input data is not consistent on all processors, then the processors
+with incosisent data print a negative INFO and an error message to the
+standard error output unit
+indicating the nature of the problem to standard error.  With inconsistent
+data all processors in the "master" list try to return the same value of
+INFO and terminate program execution together.  However, with some types
+of data inconsistencies it is not possible to exit gracefully and some
+processors will continue running.  These processors must be killed by the user.
+
+All PeIGS routines 
+return a positive INFO error code if something goes wrong in the computation.  
+The value of INFO should be the same on all participating processors
+and can be used to determine what went wrong.  Program execution is not
+stopped for positive INFOs.
+
+@chapter BUGS
+@cindex BUGS
+
+In this chapter we describe some possible problems associated with our
+implementation of the PeIGS eigensolver.
+
+@itemize
+
+@item 1)  If the user wishes to solve only for a fraction of the eigen-pairs
+the current code asks for ( but needs only the minimum memory space ) the same
+memory space as for a full eigen-system solve to satisfy the error checking
+routines and to prevent race condition.  We are working on elimanating this
+restriction.
+
+@item 2) The inverse iteration with modified Gram Schmidt current does a
+fixed number of combined iterations.  This process can theoretically fail
+to converge to an eigenvector on a degenerate eigen-sub-space.
+
+@item 3) The error reporting is being done on all processors.  One should just
+make processor 0 report errors.
+
+@item 4) The C codes calling C code needs a fortran driver so that
+ the mxsubs.cpp codes get initialized correctly...SUN common block is ...
+
+@item 5) When solving a tridiagonal problem with n = 2053 on four processors
+of an Intel PARAGON we sporadically get large residuals.  The
+problem is in mxm25, the eigenvector back-transformation.
+We have not been able to find any problems with the PeIGS code, and 
+believe that the errors occuring here are caused by a system problem 
+having to do with the use of "virtual" memory on the nodes (this problem
+exceeds the physical memory available on a node).  
+
+We appreciate any advice and reports of bugs.  We ask the user to mail
+us all of the input parameters and the parallel ( or serial ) environment
+( as well as ) operating system version number.
+
+There are likely to be unknown bugs in the code and we strongly recommend
+that the user run the residual and orthogonality checking routines to check
+the results of computations whenever practical.
+@end itemize
+
+@node Index
+@unnumbered Index
+
+@printindex cp
+
+@contents
+@bye
diff --git a/src/peigs/src/f77/GNUmakefile b/src/peigs/src/f77/GNUmakefile
index a364a4871c..9bb5d0db34 100644
--- a/src/peigs/src/f77/GNUmakefile
+++ b/src/peigs/src/f77/GNUmakefile
@@ -16,7 +16,6 @@ FOBJ = inverm.o \
        dstebz3.o \
        heapsort.o \
        neblw2.o\
-       dspevx2.o \
 	dgetavec.o \
 	dgetavec2.o \
 	dgetavec3.o \
@@ -29,7 +28,6 @@ FOBJ = samax.o \
        sstebz3.o \
        sheapsort.o \
        sneblw2.o \
-       dspevx2.o \
 	dgetavec.o \
 	dgetavec2.o \
 	dgetavec3.o \
@@ -62,7 +60,7 @@ clean:
 		-rm -f *.s
 ifdef REMOVESF
 		-rm -f dgetavec.f dlaebz2.f  \
-		dspevx2.f dstebz3.f \
+		dstebz3.f \
 		neblw2.f sneblw2.f sstebz3.f
 endif
 		-rm -f F*.f
@@ -72,12 +70,12 @@ endif
 64_to_32:
 	$(CNFDIR)/64_to_32 types.f inverm.F \
 	 dgetavec.F dgetavec2.f dgetavec3.f dgetavec4.F \
-	dptsvx2.f dspevx2.F
+	dptsvx2.f
 
 32_to_64:
 	$(CNFDIR)/32_to_64 types.f inverm.F \
 	 dgetavec.F dgetavec2.f dgetavec3.f dgetavec4.F \
-	dptsvx2.f dspevx2.F
+	dptsvx2.f
 
 .f.o:; $(peigs_FC) -c $<
 .F.o:; $(peigs_FC) -c $<
diff --git a/src/peigs/src/f77/dspevx2.F b/src/peigs/src/f77/unused/dspevx2.F
similarity index 100%
rename from src/peigs/src/f77/dspevx2.F
rename to src/peigs/src/f77/unused/dspevx2.F
diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile
index e85f2e9bfb..09b46fc4cc 100644
--- a/src/property/GNUmakefile
+++ b/src/property/GNUmakefile
@@ -63,6 +63,7 @@
          CalcPerturbedTDPmat1.o \
          CalcPerturbedTDPmat1_opt.o \
          localization_driver.o \
+         ibo_localization.o \
          hnd_vec_write.o \
 	 giao_b1_movecs_tools.o \
          aor_r1_beta_anl_tools.o\
@@ -89,7 +90,8 @@ USES_BLAS = hnd_elfcon.F wnbofile.F hnd_spinspin.F hnd_mtpole.F hnd_mulken.F \
             hnd_elpmap.F hnd_elfmap.F hnd_mtpcon.F giaofock.F hnd_spinspin.F \
             aoresponse_driver.F  raman.F hnd_efgmap_z4.F hnd_gshift_zora.F \
             wshldfile.F int_giao_1ega.F whypfile.F wefgfile.F aoresponse_driver_new.F \
-            hnd_elfcon_symm.F wgshiftfile.F hnd_hyperfine_zora.F hnd_eldmap_grid.F
+            hnd_elfcon_symm.F wgshiftfile.F hnd_hyperfine_zora.F hnd_eldmap_grid.F \
+            ibo_localization.F
 
 HEADERS = prop.fh atomdata.fh
 
diff --git a/src/property/giao_b1_movecs.F b/src/property/giao_b1_movecs.F
index 10732c8af2..a24d64b772 100644
--- a/src/property/giao_b1_movecs.F
+++ b/src/property/giao_b1_movecs.F
@@ -71,6 +71,7 @@ c ===== added for unrestricted calc ===== END
       logical dft_CPHF1_read,dft_CPHF1_write
       character*(*) lbl_cphfaoresp
       parameter(lbl_cphfaoresp='aoresp_giao_b1')
+      integer calc_type_save
       logical  cphf2, file_write_ga, file_read_ga, cphf
       external cphf2, file_write_ga, file_read_ga, cphf
 
@@ -379,8 +380,10 @@ c     Done via rtdb, put cphf:skew .false. on rtdb and later remove it.
       if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call
      $   errquit('giao_b1: failed to write skew ', 0, RTDB_ERR)
       if (debug) write (luout,*) 'calling cphf'
+         call xc_calctype_backup(rtdb,calc_type_save)
       if (.not.cphf2(rtdb)) call errquit
      $  ('giao_b1: failure in cphf ',0, RTDB_ERR)
+         call xc_calctype_restore(rtdb,calc_type_save)
       if (.not. rtdb_delete(rtdb, 'cphf:skew')) call
      $   errquit('giao_b1: rtdb_delete failed ', 0, RTDB_ERR)
       if (debug) write (luout,*) 'cphf done'
diff --git a/src/property/giao_b1_movecs_tools.F b/src/property/giao_b1_movecs_tools.F
index a8a7bb9d0b..4aff6b3387 100644
--- a/src/property/giao_b1_movecs_tools.F
+++ b/src/property/giao_b1_movecs_tools.F
@@ -41,6 +41,7 @@ c        J. Autschbach and appears on nwchem-devtrunk (date:03-02-12)
       integer alo(3), ahi(3),
      &        blo(3), bhi(3) 
       logical debug
+      integer calc_type_save
       external new_giao_2e,giao_aotomo
       ndir=3 ! = nr directions (x,y,z)
 c     Remaining term is Perturbed (GIAO) two-electron term times
@@ -58,6 +59,7 @@ c     AO basis
       call ga_zero(g_fock)
       if(use_theory.eq.'dft') then
          ifld = 4
+         call xc_calctype_backup(rtdb,calc_type_save)
          if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld))
      $      call errquit('giao_b1: rtdb_put failed',0,RTDB_ERR)
       endif
@@ -69,9 +71,10 @@ c     AO basis
      &                  npol)
 
       if(use_theory.eq.'dft') then
-         ifld = 0
-         if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld))
-     $      call errquit('giao_b1: rtdb_put failed',0,RTDB_ERR)
+cold         ifld = 0
+cold         if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld))
+cold     $      call errquit('giao_b1: rtdb_put failed',0,RTDB_ERR)
+         call xc_calctype_restore(rtdb,calc_type_save)
          if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.))
      $       call errquit('giao_b1: rtdb_put of xc_active failed',0,
      &       RTDB_ERR)
@@ -156,6 +159,7 @@ c
      &        clo(3), chi(3)
       logical debug
       double precision jfac(12),kfac(12),tol2e
+      integer calc_type_save
       external shell_fock_build,
      &         shell_fock_build_cam,
      &         add_fock ! located in hnd_shift_zora.F
@@ -196,7 +200,8 @@ c     Build "first order fock matrix"
       if (use_theory.eq.'dft') then
          if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.))
      $     call errquit('hess_cphf: rtdb_put of xc_active failed',0,
-     &       RTDB_ERR)
+     &        RTDB_ERR)
+         call xc_calctype_backup(rtdb,calc_type_save)
          if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2))
      $     call errquit('hess_cphf: rtdb_put of calc_type failed',0,
      &       RTDB_ERR)
@@ -252,8 +257,9 @@ c      endif
      &  write(*,*) '------- g_fock-nw ---- END'
       endif ! end-if-debug
       if(use_theory.eq.'dft') then
-         if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, 0))
-     $      call errquit('giaox: rtdb_put failed',0,RTDB_ERR)
+         call xc_calctype_restore(rtdb,calc_type_save)
+cold         if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, 0))
+cold     $      call errquit('giaox: rtdb_put failed',0,RTDB_ERR)
       endif
 c Note.- add_fock() is defined in hnd_gshift_zora.F
 
@@ -729,3 +735,28 @@ c     alo(2) and ahi(2) will stay as 1 and nclosed(1) for a while
       return
       end
 c $Id$
+      subroutine xc_calctype_backup(rtdb,calc_type_save)
+      implicit none
+#include "rtdb.fh"
+#include "mafdecls.fh"
+      integer rtdb
+      integer calc_type_save
+      if(.not. rtdb_get(rtdb,'fock_xc:calc_type', MT_INT, 1,
+     $     calc_type_save))
+     $     calc_type_save=0
+cdbg      write(6,*) ' $$ backup calc_type_save ',calc_type_save
+      return
+      end
+      subroutine xc_calctype_restore(rtdb,calc_type_save)
+      implicit none
+#include "errquit.fh"
+#include "rtdb.fh"
+#include "mafdecls.fh"
+      integer rtdb
+      integer calc_type_save
+      if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1,
+     $     calc_type_save))
+     $     call errquit('xccalrestore: rtdb_put of calc_type failed',0,
+     &       RTDB_ERR)
+      return
+      end
diff --git a/src/property/hnd_elfcon.F b/src/property/hnd_elfcon.F
index bd7eeaa6e4..273bbb8c5f 100644
--- a/src/property/hnd_elfcon.F
+++ b/src/property/hnd_elfcon.F
@@ -251,14 +251,18 @@ cc AJL/End
         if (.not.bas_ce2bfr(basis, iat, bf_lo_i, bf_hi_i))
      &    call errquit('bas ce2cnr failed',0,BASIS_ERR)
         nbf_at_i = bf_hi_i - bf_lo_i + 1
+c     ctrs with no bfs
+        if(nbf_at_i.gt.0) then
         do jat=1,iat
-          icount=icount+1
-          if (icount.eq.next) then
             if (.not.bas_ce2cnr(basis, jat, sh_lo_j, sh_hi_j))
      &        call errquit('bas ce2cnr failed',0,BASIS_ERR)
             if (.not.bas_ce2bfr(basis, jat, bf_lo_j, bf_hi_j))
      &        call errquit('bas ce2cnr failed',0,BASIS_ERR)
             nbf_at_j = bf_hi_j - bf_lo_j + 1
+c     ctrs with no bfs
+        if(nbf_at_j.gt.0) then
+          icount=icount+1
+          if (icount.eq.next) then
             call ga_get(g_dens, bf_lo_i, bf_hi_i, bf_lo_j,
      &                  bf_hi_j,dbl_mb(k_p),nbf_at_i)
             do ishell=sh_lo_i,sh_hi_i
@@ -308,8 +312,10 @@ c!DEC$ NOINLINE
               next = next + 1
             endif
           endif
-         end do   ! jshell
-      end do    ! ishell
+          endif
+         end do   ! jat
+       endif
+      end do    ! iat
       if (do_parallel) next=nxtask(-nproc,task_size)
       enddo ! i_pass
       if(doschwarz.and.initschwarz) call schwarz_tidy()
diff --git a/src/property/ibo_localization.F b/src/property/ibo_localization.F
new file mode 100644
index 0000000000..db5b52c44b
--- /dev/null
+++ b/src/property/ibo_localization.F
@@ -0,0 +1,967 @@
+
+      subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs,
+     &  nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, list)
+
+c     =================================================================
+c     IAO construction and generation of occupied or virtual IBOs.
+c     Written by J. Autschbach, jochena@buffalo.edu
+c
+c     The formalism is described in G. Knizia, J. Chem. Theory
+c     Comput. 2013, 9, 4834 (with additional useful information provided
+c     in Senjean et al., J. Chem. Theory Comput. 2021, 17, 1337 and the
+c     SI of that article). What is implemented here corresponds to
+c     Knizia's original formulation, and the equations for p = 4 in
+c     Appendix D as given in the 'bugfixed' version of the article on
+c     the author's web page [https://sites.psu.edu/knizia/software/
+c     (accessed 02/2023)].
+
+c     g_movecs and arrays occ and eval are for the MOs of a given
+c     spin (alpha or beta)
+
+c     The localization routine called from here is in
+c     src/ddscf/localize.F
+
+c     =================================================================
+
+      implicit none
+
+#include "errquit.fh"
+#include "mafdecls.fh"
+#include "global.fh"
+#include "msgids.fh"
+#include "geom.fh"
+#include "rtdb.fh"
+#include "bas.fh"
+#include "util.fh"
+#include "stdio.fh"
+#include "apiP.fh"
+#include "prop.fh"
+#include "bgj.fh"
+
+
+c     subroutine arguments:
+
+      integer rtdb, geom, basis
+      character*(3) ltyp
+      integer g_movecs
+      integer nocc, nvir, nmo, nbf, natoms
+      double precision eval(nbf), occ(nbf), c(nbf,2)
+      double precision pop(natoms)
+      integer list(natoms)
+
+c     local GA handles:
+
+      integer g_s2, g_s12, g_p12, g_p21
+      integer g_ctilde, g_iao, g_mo
+      integer g_temp, g_tmp1, g_tmp2, g_cib, g_u, g_vt
+      integer g_smat
+
+c     local variables:
+
+      logical master, debug
+      integer dbg, info
+
+      integer ncore, imo, jmo, kmo
+
+      integer n1, n2, nsing, noff
+
+      integer s, nlist, a, i, t, tt, u, bflo, bfhi
+
+      double precision rtemp, qas
+
+      double precision small
+      parameter (small=1d-8)
+
+      integer
+     &  mnbf, iao_mxprim, iao_mxang, iao_mxcont,
+     &  iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells,
+     &  minbas
+
+      double precision minval, swap
+      integer l_val, k_val
+
+      logical int_normalize
+      external int_normalize
+
+      integer ga_create_atom_blocked
+      external ga_create_atom_blocked
+
+
+      character*(256) lmotrans
+      logical file_write_ga
+      external file_write_ga
+
+      character*(16) pname
+
+c     =================================================================
+
+      pname = 'ibo_localization'
+
+      dbg = 0
+      master =  ga_nodeid().eq.0
+      debug = (dbg>0) .and. master ! .true. during development
+
+      if (ltyp.ne.'occ' .and. ltyp.ne.'vir')  call errquit
+     &     (pname//': loc. type unknown', 0, BASIS_ERR)
+
+      if(debug) then
+        if (ltyp.eq.'occ') write (luout,*)
+     &       'entering occupied IBO localization'
+        if (ltyp.eq.'vir') write (luout,*)
+     &    'entering virtual IBO localization'
+      end if
+
+      if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0
+
+      if (debug) write (luout,*) 'ncore = ',ncore
+
+
+
+c     ------------------------------
+c     construct IAOs in the AO basis
+c     ------------------------------
+
+c     Note:
+c     Basis 1 is the AO basis used in the SCF calculation
+c     Basis 2 is the minimal auxiliary basis
+
+c     AO Overlap Matrix S1 -> g_smat:
+
+      g_smat  = ga_create_atom_blocked(geom, basis, 'loc:smat')
+      call ga_zero(g_smat)
+      call int_1e_ga(basis, basis, g_smat, 'overlap', .false.)
+
+c     auxiliary basis overlap S2 -> g_s2 basis needs to defined in
+c     the input as "iao basis". we will now create the basis here and
+c     then calculate the overlap and the mixed ao-iao basis overlap
+c     S12
+
+      if (.not. bas_create(minbas, 'iao basis'))
+     &  call errquit(pname//': cannot create iao bas', 86, BASIS_ERR)
+
+      if (.not. bas_rtdb_load(rtdb, geom, minbas, 'iao basis'))
+     &  call errquit(pname//': iao basis not present', 86, BASIS_ERR)
+
+      if (.not. int_normalize(rtdb,minbas))
+     &  call errquit(pname//': int_normalize iao', 86, INT_ERR)
+
+      if (.not. bas_numbf(minbas, mnbf))
+     &  call errquit(pname//': bas err iao mnbf', 86, BASIS_ERR)
+
+      if (.not. bas_nprim_cn_max(minbas,iao_mxprim))
+     &  call errquit(pname//': bas err iao mxprim', 86, BASIS_ERR)
+
+      if (.not. bas_high_angular(minbas,iao_mxang))
+     &  call errquit(pname//': bas err iao mxang', 86, BASIS_ERR)
+
+      if (.not. bas_ncontr_cn_max(minbas,iao_mxcont))
+     &  call errquit(pname//': bas err iao mxcont', 86, BASIS_ERR)
+
+      if (.not. bas_nbf_cn_max(minbas,iao_mxnbf_cn))
+     &  call errquit(pname//': bas err iao mcnbf_cn', 86, BASIS_ERR)
+
+      if (.not. bas_nbf_ce_max(minbas,iao_mxnbf_ce))
+     &  call errquit(pname//': bas err iao mxnbf_ce', 86, BASIS_ERR)
+
+      if (.not. bas_numcont(minbas,iao_nshells))
+     &  call errquit(pname//': bas err iao nshells', 86, BASIS_ERR)
+
+c     not sure if it makes much sense in case the minimal basis for
+c     the IAOs is larger than our regular basis, so let's check that
+c     here and exit with an error if nbf < mnbf
+
+      if (nbf.lt.mnbf) call errquit
+     &  (pname//': nbf < mnbf. cannot handle!', 66, UNKNOWN_ERR)
+
+c     create overlap for minbas, and the mixed basis-minbas
+c     overlap S12.
+c     Then we calculate the projectors P12 and P21
+c     via solving S1 P12 = S12 for P12 etc.
+
+      g_s2  = ga_create_atom_blocked(geom, minbas, 'loc:s2')
+      call ga_zero(g_s2)
+      call int_1e_ga(minbas, minbas, g_s2, 'overlap', .false.)
+
+      if (.not. ga_create(MT_DBL, nbf, mnbf, 'loc:s12',
+     &  nbf, 0, g_s12)) call errquit(pname//': S12',61, GA_ERR)
+
+      call ga_zero(g_s12)
+      call int_1e_ga(basis, minbas, g_s12, 'overlap', .false.)
+
+      if (.not.ga_duplicate(g_s12, g_p12, 'g_p12')) call
+     &  errquit(pname//': ga_dup P12',62,GA_ERR)
+
+      call ga_copy(g_s12, g_p12)
+
+#ifdef SCALAPACK
+      info = ga_solve(g_smat, g_p12)
+      if (debug) write(luout,*)
+     &  'info from ga_solve P12:', info
+#else
+      if (debug) write(luout,*) 'call 1 ma_solve'
+      call ma_solve(g_smat, g_p12)
+#endif
+
+      if (.not. ga_create(MT_DBL, mnbf, nbf, 'loc:p21',
+     &  mnbf, 0, g_p21)) call errquit(pname//': P21',63, GA_ERR)
+
+      call ga_transpose(g_s12, g_p21)
+      if (debug) write(luout,*) 'P12 assembled'
+
+c     S12 no longer needed
+      if (.not. ga_destroy(g_s12))
+     &  call errquit(pname//': ga_destroy failed g_s12',61, GA_ERR)
+
+c : scalapack throws a 'ga_to_SL: rows/cols error' so we're using
+c       ma_solve for the time being
+c#ifdef SCALAPACK
+c        info = ga_solve(g_s2, g_p21)
+c        if (debug) write(luout,*)
+c     &    'info from ga_solve P21:', info
+c#else
+      if (debug) write(luout,*) 'call 2 ma_solve'
+      call ma_solve(g_s2, g_p21)
+c#endif
+
+c     g_s2 no longer needed
+      if (.not. ga_destroy(g_s2)) call errquit(
+     &  pname//': error destroying g_s2',0, GA_ERR)
+
+      if (dbg>1) then
+        call ga_print(g_p12)
+        call ga_print(g_p21)
+      end if
+
+c     store P12 * P21 in array g_temp; we'll need it soon
+
+      if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call
+     &  errquit(pname//': ga_dup temp', 71, GA_ERR)
+
+      call ga_dgemm('n', 'n', nbf, nbf, mnbf,
+     &  1.0d0, g_p12, g_p21, 0.0d0, g_temp)
+
+      if (debug) write (luout,*) 'p12 p21 -> temp'
+
+c     P21 is no longer needed
+
+      if (.not. ga_destroy(g_p21))
+     &  call errquit(pname//': ga_destroy failed g_p21',61, GA_ERR)
+
+c     construct IAOS from occ. MOs:
+
+c     copy the relevant CMOs to g_mo
+
+      if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo',
+     &  nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR)
+
+      call ga_copy_patch('n',
+     &  g_movecs, 1, nbf, 1, nocc,
+     &  g_mo,     1, nbf, 1, nocc)
+
+      if (debug) write (luout,*) 'movecs(occ) -> mo'
+
+c     create C-tilde from Appendix C of Knizia's IBO paper.  g_temp
+c     holds P12 * P21; we won't need it after the next matrix
+c     multiplication
+
+      if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:ctilde',
+     &  nbf, 0, g_ctilde)) call errquit('loc_driver: sc',0, GA_ERR)
+
+      call ga_dgemm('n', 'n', nbf, nocc, nbf,
+     &  1.0d0, g_temp, g_mo, 0.0d0, g_ctilde)
+
+      if (.not. ga_destroy(g_temp))
+     &  call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR)
+
+      if (debug) write (luout,*) 'pre sym_orth 1'
+      call sym_orth(g_ctilde, g_smat, nbf, nocc)
+
+      if (dbg>1) call ga_print(g_ctilde)
+
+c     now assemble the matrix products to form matrix A from Appendix
+c     C of the IBO paper. The result will be accumulated in array
+c     g_iao which are the IAOs in basis 1. The shape of the array is
+c     the same as P12
+
+      if (.not.ga_duplicate(g_smat, g_tmp1, 'g_tmp1')) call
+     &  errquit(pname//': ga_dup tmp1', 72, GA_ERR)
+
+      if (.not.ga_duplicate(g_smat, g_tmp2, 'g_tmp2')) call
+     &  errquit(pname//': ga_dup tmp2', 72, GA_ERR)
+
+      if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call
+     &  errquit(pname//': ga_dup temp', 72, GA_ERR)
+
+      if (.not.ga_duplicate(g_p12, g_iao, 'g_iao')) call
+     &  errquit(pname//': ga_dup iao', 72, GA_ERR)
+
+
+c     C * C(T)
+      call ga_dgemm('n', 't', nbf, nbf, nocc,
+     &  1.0d0, g_mo, g_mo, 0.0d0, g_temp)
+
+c     C * C(T) * S1 -> tmp1
+      call ga_dgemm('n', 'n', nbf, nbf, nbf,
+     &  1.0d0, g_temp, g_smat, 0.0d0, g_tmp1)
+
+c     tilde-C * tilde-C(T)
+      call ga_dgemm('n', 't', nbf, nbf, nocc,
+     &  1.0d0, g_ctilde, g_ctilde, 0.0d0, g_temp)
+
+c     tilde-C * tilde-C(T) * S1 -> tmp2
+      call ga_dgemm('n', 'n', nbf, nbf, nbf,
+     &  1.0d0, g_temp, g_smat, 0.0d0, g_tmp2)
+
+c     C * C(T) * S1  * tilde-C * tilde-C(T) * S1
+
+      call ga_dgemm('n', 'n', nbf, nbf, nbf,
+     &  1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp)
+
+c     multiply prev. result by P12 and store in g_iao
+
+      call ga_dgemm('n', 'n', nbf, mnbf, nbf,
+     &  1.0d0, g_temp, g_p12, 0.0d0, g_iao)
+
+c     form C * C(T) -1
+      call ga_add_todiag(g_tmp1, -1.0d0)
+
+c     form tilde-C * tilde-C(T) -1
+      call ga_add_todiag(g_tmp2, -1.0d0)
+
+c     multiply the two prev. results with each other, then multiply
+c     the result with P12 and add to g_iao
+
+      call ga_dgemm('n', 'n', nbf, nbf, nbf,
+     &  1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp)
+
+      call ga_dgemm('n', 'n', nbf, mnbf, nbf,
+     &  1.0d0, g_temp, g_p12, 1.0d0, g_iao)
+
+c     g_ctilde no longer needed
+
+      if (.not. ga_destroy(g_ctilde))
+     &  call errquit(pname//': ga_destroy failed ctilde',62, GA_ERR)
+
+c     delete temp arrays before calling sym_orth, which allocates its
+c     own temp memory
+
+      if (.not. ga_destroy(g_tmp1))
+     &  call errquit(pname//': ga_destroy failed g_tmp1',71, GA_ERR)
+
+      if (.not. ga_destroy(g_tmp2))
+     &  call errquit(pname//': ga_destroy failed g_tmp2',71, GA_ERR)
+
+      if (.not. ga_destroy(g_temp))
+     &  call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR)
+c     last step: orthonormalize g_iao
+
+      if (debug) write (luout,*) 'pre sym_orth 2'
+      call sym_orth(g_iao, g_smat, nbf, mnbf)
+
+      call ga_sync
+
+      if (dbg>1) call ga_print(g_iao)
+
+c     check orthogonality of IAOs w.r.t. metric S1
+c     g_p12 is used for scratch
+
+      if (.not. ga_create(MT_DBL, mnbf, mnbf, 'g_temp',
+     &  mnbf, 0, g_temp)) call errquit(pname//': temp',73, GA_ERR)
+
+      call ga_dgemm('n', 'n', nbf, mnbf, nbf,
+     &  1.0d0, g_smat, g_iao, 0.0d0, g_p12)
+
+      call ga_dgemm('t', 'n', mnbf, mnbf, nbf,
+     &  1.0d0, g_iao, g_p12, 0.0d0, g_temp)
+
+      if (dbg>1) call ga_print(g_temp)
+
+      call ga_add_todiag(g_temp, -1.0d0)
+
+      call ga_maxelt(g_temp, rtemp)
+      if (master) then
+        write(luout,'(/1x,a,1x,f18.8)')
+     &    'IBO loc: largest element in C(iao,T) S C(iao) -1: ',
+     &    rtemp
+        write(luout,'(1x,a/1x,a/)')
+     &    'Significant deviations from zero may indicate',
+     &    'elevated numerical noise in the IAO generation'
+      end if
+
+      if (.not. ga_destroy(g_temp))
+     &  call errquit(pname//': ga_destroy failed g_temp',73, GA_ERR)
+
+c     g_p12 no longer needed
+
+      if (.not. ga_destroy(g_p12))
+     &  call errquit(pname//': ga_destroy failed g_p12',61, GA_ERR)
+
+c     ---------------------------------------------------------------
+c     IAOs are now in array g_iao. Next, generate occupied or virtual
+c     IBOs, depending on the input settings (ltyp)
+c     ---------------------------------------------------------------
+
+      if (ltyp.eq.'occ') then
+
+c       -----------------------
+c       generate occupied IBOs:
+c       -----------------------
+
+c       note: g_mo already holds the occupied MOs
+
+        if (debug) then
+          write(luout,*) 'movecs(occ) -> mo'
+        end if
+
+c       few more sanity check, just in case
+        if (nocc.gt.mnbf) call errquit
+     &    (pname//': nocc > mnbf', 66, UNKNOWN_ERR)
+        if (nocc.gt.nbf) call errquit
+     &    (pname//': nocc > nbf', 66, UNKNOWN_ERR)
+
+c       transform the set of occupied MOs to be localized to the IAO
+c       basis via C(iao,T) S C(MO)
+
+        if (.not. ga_create(MT_DBL, mnbf, nocc , 'loc:cib',
+     &    mnbf, 0, g_cib))
+     &    call errquit(pname//': cib',0, GA_ERR)
+
+        if (.not. ga_create(MT_DBL, nbf, nocc , 'loc:tmp1',
+     &    0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+
+        call ga_dgemm('n', 'n', nbf, nocc, nbf,
+     &    1.0d0, g_smat, g_mo, 0.0d0, g_tmp1)
+
+        call ga_dgemm('t', 'n', mnbf, nocc, nbf,
+     &    1.0d0, g_iao, g_tmp1, 0.0d0, g_cib)
+
+        if (.not. ga_destroy(g_tmp1))
+     &    call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
+
+        if (dbg>1) call ga_print(g_cib)
+
+        if (debug) write(luout,*) 'cib done'
+
+c       save a copy of the starting MOs for later
+
+        if (.not.ga_duplicate(g_cib, g_tmp2, 'g_tmp2')) call
+     &    errquit(pname//': ga_dup cib', 0, GA_ERR)
+
+        call ga_copy(g_cib, g_tmp2)
+
+c       perform localization of the MOs in IAO basis:
+
+        call localizeIBO(minbas, c, g_cib, nocc, nbf, mnbf,
+     &    natoms)
+
+
+      else if (ltyp.eq.'vir') then
+
+c       ----------------------
+c       generate virtual IBOs:
+c       ----------------------
+
+c       store the virtual MOs in g_mo. The array is allocated, so we
+c       destroy it frst
+
+        if (.not. ga_destroy(g_mo)) call errquit(
+     &    pname//': error destroying g_mo',1, GA_ERR)
+
+        if (.not. ga_create(MT_DBL, nbf, nvir, 'loc:g_mo',
+     &    nbf, 0, g_mo)) call errquit(pname//': g_mo',1, GA_ERR)
+
+        call ga_copy_patch('n',
+     &    g_movecs, 1, nbf, nocc+1, nmo,
+     &    g_mo,     1, nbf, 1,      nvir)
+
+c       sanity check: for virtual localization, assume no. of
+c       virtuals >= (mnbf-nocc)
+
+        if (nvir.lt.(mnbf-nocc)) call errquit
+     &    (pname//': nvir < mnbf-nocc. Cannot handle', 66,
+     &    UNKNOWN_ERR)
+
+        if (debug) then
+          write(luout,*) 'movecs(vir) -> mo'
+          write(luout,*) 'nocc, nvir, nmo, nbf, mnbf',
+     &      nocc, nvir, nmo, nbf, mnbf
+        end if
+
+c       transform the set of virtual MOs to the IAO basis
+c       via C(iao,T) S C(MO), store in g_tmp2 (and keep the array)
+
+        if (.not. ga_create(MT_DBL, mnbf, nvir , 'loc:tmp2',
+     &    0, 0, g_tmp2)) call errquit(pname//': tmp2',0, GA_ERR)
+
+        if (.not. ga_create(MT_DBL, nbf, nvir , 'loc:tmp1',
+     &    0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+
+        call ga_dgemm('n', 'n', nbf, nvir, nbf,
+     &    1.0d0, g_smat, g_mo, 0.0d0, g_tmp1)
+
+        call ga_dgemm('t', 'n', mnbf, nvir, nbf,
+     &    1.0d0, g_iao, g_tmp1, 0.0d0, g_tmp2)
+
+        if (.not. ga_destroy(g_tmp1))
+     &    call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
+
+        if (debug .and. master) write(luout,*) 'cib before svd'
+
+c       now perform SVD on the matrix C(vir) that we just calculated and
+c       stored in array g_tmp2.  The "eigenvector" matrix U gives the
+c       true virtual MOs in the IAO basis that we want to localize
+
+c       #(sing. values) = min(mnbf,nvir) = mnbf , assuming virtuals.
+c       The non-zero singular values must number mnbf - nocc, which
+c       means we will localize a number of virtuals that's smaller than
+c       nvir and also smaller than min(mnbf,nvir).
+
+        nsing=min(mnbf,nvir)
+
+        if (.not. ma_push_get(MT_DBL, nsing, 'svd-vals', l_val, k_val))
+     &    call errquit(pname//': svd-vals', nsing, MA_ERR)
+
+        if (.not. ga_create(MT_DBL, mnbf, nsing,'g_u', 0, 0, g_u))
+     &    call errquit(pname//': svd-U', mnbf*nsing, GA_ERR)
+
+        if (.not. ga_create(MT_DBL, nsing, nvir, 'g_vt',0, 0, g_vt))
+     &    call errquit(pname//': svd-vT', nsing*nvir, GA_ERR)
+
+        if (debug) write(luout,*) 'svd: m,n,nsing=',mnbf,nvir,nsing
+
+        call wrap_dgesvd(g_tmp2, g_u, g_vt, dbl_mb(k_val))
+
+c       wrap_dgesvd leaves the content of the array in arg 1 intact, no
+c       matter what the options in the call to dgesvd are inside the
+c       routine, so g_tmp2 still contains the initial (redundant)
+c       virtual MO set expressed in the IAO basis. We'll use it later.
+
+        if (debug) then
+          write(luout,*) pname//' singular values:'
+          do imo = 1,mnbf
+            write(luout,*) imo, dbl_mb(k_val+imo-1)
+          end do
+        end if
+
+c       count the non-zero singular values: re-define nsing
+
+        nsing = 0
+        do imo = 1,mnbf
+          if (dbl_mb(k_val+imo-1) .gt.small) nsing = nsing+1
+        end do
+        if (master) write(luout,'(1x,a,i10)')
+     &    'non-zero singular values: ',nsing
+
+c       we should have as many non-zero singlular values as we have
+c       additional IAOs beyond the number of occupied MOs. Check that,
+c       and print a warning if the values differ.
+
+        if (nsing .ne. (mnbf-nocc)) then
+          if (master)
+     &      write(luout,'(/1x,a/1x,a/1x,a/1x,a,i6/1x,a,i6/1x,a)')
+     &      'WARNING: number of non-zero singular values differs from',
+     &      ' the number of IAOs minus the number of occupied MOs.',
+     &      ' Will continue suspiciously!',
+     &      ' nsing       : ', nsing,
+     &      ' mnbf - nocc : ', mnbf - nocc,
+     &      ' The numbers in the two previous lines should be the same.'
+        end if
+
+c       array g_cib will hold the left-singular vectors corresponding to
+c       non-zero singlular values. Since dgesvd returns them in
+c       descending order, and they are by definition positive, we simply
+c       take the first nsing vectors
+
+        if (.not. ga_create(MT_DBL, mnbf, nsing,'loc:cib', 0, 0, g_cib))
+     &    call errquit(pname//': cib', mnbf*nsing, GA_ERR)
+
+        call ga_copy_patch('n',
+     &    g_u,   1, mnbf, 1, nsing,
+     &    g_cib, 1, mnbf, 1, nsing )
+
+c       dellocate memory used for SVD
+
+        if (.not. ga_destroy(g_vt))
+     &    call errquit(pname//': ga_destroy failed g_vt',0, GA_ERR)
+
+        if (.not. ga_destroy(g_u))
+     &    call errquit(pname//': ga_destroy failed g_u',0, GA_ERR)
+
+        if (.not. ma_pop_stack(l_val)) call errquit(
+     &    pname//': error MA pop svd-vals',0, MA_ERR)
+
+        if (dbg>1) call ga_print(g_cib)
+
+        if (debug) write(luout,*) 'cib done'
+
+c       perform localization of the MOs in IAO basis:
+
+        call localizeIBO(minbas, c, g_cib, nsing, nbf, mnbf,
+     &    natoms)
+
+      end if ! ltyp occ or vir
+
+c     localization interations done
+
+c     calculate the localization transform. The starting MOs were
+c     saved in g_tmp2 in the IAO basis
+c     CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1
+
+      if (ltyp.eq.'occ') then
+
+        if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:tmp1',
+     &    0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+
+        n1 = nocc ! dimensioning used later
+        n2 = nocc
+        noff = 0
+
+        call ga_dgemm('t', 'n', nocc, nocc, mnbf,
+     &    1.0d0, g_tmp2, g_cib, 0.0d0, g_tmp1)
+
+      if (debug) write(luout,*) 'ibo occ: transformation in g_tmp1'
+
+      elseif (ltyp.eq.'vir') then
+
+        n1 = nvir ! dimensioning used later
+        n2 = nsing
+        noff = nocc ! offset for virtual orbitals
+
+        if (.not. ga_create(MT_DBL, nvir, nsing, 'loc:tmp1',
+     &    0, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+
+        call ga_dgemm('t', 'n', nvir, nsing, mnbf,
+     &    1.0d0, g_tmp2, g_cib, 0.0d0, g_tmp1)
+
+      end if ! ltyp
+
+      if(noff+n1 > nbf) call errquit (pname//
+     &  ': noff + n1 > nbf', noff, UNKNOWN_ERR)
+
+      if (.not. ga_destroy(g_tmp2))
+     &  call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR)
+
+c     transform MO energies. We assume that the Fock matrix was diagonal
+c     in the basis of input MOs. We also assume that the loop dimensions
+c     do not exceed the capacity of array c(:,:)
+
+      do jmo = 1,n2
+        call ga_get(g_tmp1, 1, n1, jmo, jmo, c(1,1), 1)
+        rtemp = 0.0d0
+        do imo = 1,n1
+          rtemp = rtemp + eval(imo+noff) * c(imo,1)**2
+        end do ! jmo
+        c(jmo,2) = rtemp ! transformed MO energies
+      end do ! imo
+      do imo = 1,n2
+        eval(imo+noff) = c(imo,2)
+      end do
+
+      if (debug) write(luout,*) 'transformed MO energies'
+
+c     sort IBOs by energy. We'll have to do this on the master
+c     node, or otherwise avoid having multiple nodes working on the
+c     same data
+
+      if (master) then
+      do imo = 1,n2 -1
+        minval = eval(imo+noff)
+c       find lowest eval(kmo) below eval(imo) (with offsets)
+        kmo = 0
+        do jmo = imo+1, n2
+          if (eval(jmo+noff).lt.minval) then
+            kmo = jmo
+            minval = eval(jmo+noff)
+          end if
+        end do
+c       if kmo > 0 we swap imo and jmo
+        if (kmo.ne.0) then
+          if (debug) write(luout,*) 'swap ',imo,kmo
+c         swap eigenvalues
+          swap = eval(imo+noff)
+          eval(imo+noff) = eval(kmo+noff)
+          eval(kmo+noff) = swap
+c         swap columns of LMO transformation
+          call ga_get(g_tmp1, 1, n1, imo, imo, c(1,1), 1)
+          call ga_get(g_tmp1, 1, n1, kmo, kmo, c(1,2), 1)
+          call ga_put(g_tmp1, 1, n1, imo, imo, c(1,2), 1)
+          call ga_put(g_tmp1, 1, n1, kmo, kmo, c(1,1), 1)
+c         swap LMOs in IAO basis, for the analysis below
+          call ga_get(g_cib, 1, mnbf, imo, imo, c(1,1), 1)
+          call ga_get(g_cib, 1, mnbf, kmo, kmo, c(1,2), 1)
+          call ga_put(g_cib, 1, mnbf, imo, imo, c(1,2), 1)
+          call ga_put(g_cib, 1, mnbf, kmo, kmo, c(1,1), 1)
+        end if
+      end do
+      end if ! master
+
+      call ga_sync
+
+c     write transformation to scratch file
+
+      call util_file_name('lmotrans',.true.,.true.,lmotrans)
+      if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit
+     &  (pname//': could not write lmotrans',0, DISK_ERR)
+
+      if (debug) write (luout,*)
+     &  pname//': lmos reordered and lmotrans written'
+
+c     transform CMOs to re-ordered LMOs
+
+      if (.not. ga_create(MT_DBL, nbf, n2 , 'loc:tmp2',
+     &  nbf, 0, g_tmp2)) call errquit(pname//': tmp2',0, GA_ERR)
+
+      call ga_dgemm('n', 'n', nbf, n2, n1,
+     &  1.0d0, g_mo, g_tmp1, 0.0d0, g_tmp2)
+
+
+      if (debug) write (luout,*) pname//': g_tmp2 now has LMOs'
+
+      if (.not. ga_destroy(g_tmp1))
+     &  call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
+
+c     copy the IBOs into the relevant part of movecs
+
+      if (ltyp.eq.'occ') then
+        call ga_copy_patch('n',
+     &    g_tmp2,   1, nbf, 1, nocc,
+     &    g_movecs, 1, nbf, 1, nocc)
+
+      else if (ltyp.eq.'vir') then
+        call ga_copy_patch('n',
+     &    g_tmp2,   1, nbf, 1, nsing,
+     &    g_movecs, 1, nbf, nocc+1, nocc+nsing)
+      end if
+
+      if (debug) write (luout,*) pname//': IBOs copied to g_movecs'
+
+      if (.not. ga_destroy(g_tmp2))
+     &  call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR)
+
+c     Analyze localization of each MO: per LMO, a list of atomic
+c     populations is printed in decreasing magnitude, with the
+c     polulations in parentheses.  This code is equivalent to the on
+c     found in the Pipek-Mezey localization routine
+
+      if (master) then
+        write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals'
+        do s = 1, n2
+          call ga_get(g_cib,  1, mnbf, s, s, c(1,1), 1)
+          nlist = 0
+          do a = 1, natoms
+            if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
+     &        call errquit('localized: basis ', 3,
+     &        BASIS_ERR)
+            qas  = 0.0d0
+            do u = bflo, bfhi
+              qas  = qas  + c(u,1)*c(u,1)
+            end do
+            if (abs(qas) .gt. 0.01d0) then
+              nlist = nlist + 1
+              list(nlist) = a
+              pop(nlist) = qas
+            end if
+          end do
+          do u = 1, nlist
+            do t = 1, u-1
+              if (abs(pop(t)).lt.abs(pop(u))) then
+                rtemp = pop(u)
+                pop(u) = pop(t)
+                pop(t) = rtemp
+                tt = list(u)
+                list(u) = list(t)
+                list(t) = tt
+              end if
+            end do
+          end do
+          write(luout,9002) s, eval(s+noff),
+     &      occ(s+noff),(list(a), pop(a), a=1,nlist)
+ 9002     format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')'))
+        end do
+        write(luout,*)
+        call util_flush(luout)
+      end if
+
+      if (.not. ga_destroy(g_cib))
+     &  call errquit(pname//': ga_destroy failed g_cib',0, GA_ERR)
+
+c     deallocate remaining arrays that are no longer needed
+
+      if (.not. ga_destroy(g_iao)) call errquit(
+     &  pname//': error destroying g_iao',0, GA_ERR)
+
+      if (.not. ga_destroy(g_mo)) call errquit(
+     &  pname//': error destroying g_mo',0, GA_ERR)
+
+c     smat not needed anymore
+      if (.not. ga_destroy(g_smat)) call errquit(
+     &  pname//': error destroying g_smat',0, GA_ERR)
+
+c     destroy minimal basis (iao basis)
+      if (.not.bas_destroy(minbas))
+     &  call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR)
+
+      if (ltyp.eq.'occ') then
+        n1 = 1
+        n2 = nocc
+      else if (ltyp.eq.'vir') then
+        n1 = nocc + 1
+        n2 = nocc + nsing
+      end if
+
+      if (master) write(luout,
+     &  '(/1x,a,a,a/1x,a/1x,i10,2x,a,1x,i10/)')
+     &  'IBO localization (',ltyp,'): IBOs will be stored',
+     &  'in file locorb.movecs, number ',n1, 'to', n2
+
+      return
+
+      end
+
+
+
+c     =================================================================
+
+      subroutine sym_orth(g_c, g_s, n1, n2)
+      
+      implicit none
+      
+#include "global.fh"
+#include "mafdecls.fh"
+#include "errquit.fh"
+#include "stdio.fh"
+#include "numerical_constants.fh"
+      
+c     Given input vectors collected in matrix C, and a metric S,
+c     calculate
+c     C' = C times [transpose(C) S C]**(-1/2) such that
+c     transpose(C') S C' = unit matrix
+      
+c     matrix S is square symmetric, dimension n1, n1
+c     matrix C has dimension n1, n2
+      
+c     in the calling routine, matrix C may be allocated with more than
+c     n2 columns, which is the reason we use ga_copy_patch below
+      
+      integer g_c !  in/out
+      integer g_s !  input
+      
+      integer n1, n2 ! input
+      
+      integer g_sc, g_csc
+      
+      character*(8) pname
+      
+      logical debug
+      
+c     -----------------------------------------------------------------
+      
+      pname = 'sym_orth'
+      
+      debug = .false. .and. ga_nodeid().eq.0 !during development
+      
+      if (debug) write(luout,*) 'entering '//pname
+      
+      if(.not.ga_create(mt_dbl,n1,n2,'g_sc',0,0,g_sc))
+     &  call errquit(pname//': error creating g_sc',141, GA_ERR)
+      
+      if(.not.ga_create(mt_dbl,n2,n2,'g_csc',0,0,g_csc))
+     &  call errquit(pname//': error creating g_csc',142, GA_ERR)
+      
+      call ga_dgemm('n','n',n1, n2, n1, 1.0d0,
+     &  g_s, g_c, 0.0d0, g_sc)
+      
+      call ga_dgemm('t','n',n2, n2, n1, 1.0d0,
+     &  g_c, g_sc, 0.0d0, g_csc)
+      
+      call ga_matpow(g_csc, -FP_Half, 1d-12)
+      
+      call ga_copy_patch('n',
+     &  g_c,  1, n1, 1, n2,
+     &  g_sc, 1, n1, 1, n2)
+      
+      call ga_dgemm('n','n',n1, n2, n2, 1.0d0,
+     &  g_sc, g_csc, 0.0d0, g_c)
+      
+      
+      if (.not. ga_destroy(g_sc))
+     &  call errquit(pname//': error destroy g_sc',141, GA_ERR)
+      
+      if (.not. ga_destroy(g_csc))
+     &  call errquit(pname//': error destroy g_csc',142, GA_ERR)
+      
+      if (debug) write(luout,*) 'leaving '//pname
+      
+      return
+      
+      end
+      
+c     =================================================================
+
+      subroutine wrap_dgesvd(g_a, g_u, g_vt, values)
+      
+      implicit none
+      
+#include "errquit.fh"
+#include "global.fh"
+#include "mafdecls.fh"
+      
+      integer g_a, g_u, g_vt
+      double precision values(*)
+
+c     wrapper routine for call to dgesvd. This is similar to ga_svd_seq
+c     in util/ga_it2.F but some of the array dimensions had to be
+c     adjusted to match the usage case in the virtual IBO construction
+c     where m < n
+      
+      integer n, m, type, l_a, k_a, l_u, k_u, l_vt, k_vt,
+     &  l_work, k_work, lwork, info, nsing
+
+      character*(11) pname
+
+c     -----------------------------------------------------------------
+
+      pname = 'wrap_dgesvd'
+      
+      call ga_inquire(g_a, type, m, n)
+
+      if (type.ne.MT_DBL) then
+        call errquit (pname//': array type not MT_DBL',
+     &    type, UNKNOWN_ERR)
+      end if
+      
+      nsing = min(m,n)
+
+      if (ga_nodeid() .eq. 0) then
+        
+        lwork = 10*max(m,n)
+        if (.not. ma_push_get(type, m*n, 'svd', l_a, k_a))
+     &    call errquit(pname//': a',m*n, MA_ERR)
+        if (.not. ma_push_get(type, m*nsing, 'svd', l_u, k_u))
+     &    call errquit(pname//': u',m*nsing, MA_ERR)
+        if (.not. ma_push_get(type, nsing*n, 'svd', l_vt, k_vt))
+     &    call errquit(pname//': vt',nsing*n, MA_ERR)
+        if (.not. ma_push_get(type, lwork, 'svd', l_work, k_work))
+     &    call errquit(pname//': work',lwork, MA_ERR)
+        
+        call ga_get(g_a, 1, m, 1, n, dbl_mb(k_a), m)
+
+        call dgesvd('s','s',m,n,dbl_mb(k_a),m,values,
+     &    dbl_mb(k_u),m,dbl_mb(k_vt),nsing,
+     &    dbl_mb(k_work),lwork,info)
+           
+        if (info.ne.0) call errquit(pname//':svd failed',info,MEM_ERR)
+        
+        call ga_put(g_u,  1, m,     1, nsing, dbl_mb(k_u),  m)
+        call ga_put(g_vt, 1, nsing, 1, n,     dbl_mb(k_vt), nsing)
+
+        if (.not. ma_chop_stack(l_a)) call errquit(pname//': svd ma',0,
+     &    MA_ERR)
+         
+      end if
+      
+      call ga_sync()
+      call ga_brdcst(1,values,nsing*8,0)
+      call ga_sync()
+
+      end      
diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F
index b8ff16c6ca..cfe09c94df 100644
--- a/src/property/localization_driver.F
+++ b/src/property/localization_driver.F
@@ -34,8 +34,8 @@ c     ==================================================================
 #include "apiP.fh"
 #include "prop.fh"
 #include "bgj.fh"
-#include "util.fh"    
-
+#include "util.fh"
+#include "nwc_const.fh"
 
 c     subroutine arguments:
       integer rtdb    ! [input] rtdb handle
@@ -46,17 +46,18 @@ c     subroutine arguments:
 c     local GA handles:
       integer g_uc(4), g_smat, g_sc, g_tran
       integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2
-      integer g_s2, g_s12, g_p12, g_p21
-      integer g_ctilde, g_iao, g_mo
 
 c     MA variables:
       integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ
       integer l_dip(3), k_dip(3)
+      integer l_pop, k_pop, l_list, k_list
 
 c     other local variables:
 
-      integer nclosed(2), nopen(2), nvirt(2), ncore,
-     &  ndens, nbf, nmo, nloc, i
+      integer loc_opt
+
+      integer nclosed(2), nopen(2), nvirt(2), ncore, nocc, nvir,
+     &  ndens, nbf, nmo, nloc, i, natoms
 
       integer info, dbg, ispin
       
@@ -92,13 +93,8 @@ c     other local variables:
       logical int_normalize
       external int_normalize
 
-c     variables for IAO basis
-      integer
-     &  nbf_iao, nbf_iao_mxprim, nbf_iao_mxang, nbf_iao_mxcont,
-     &  nbf_iao_mxnbf_cn, nbf_iao_mxnbf_ce, nshells_iao,
-     &  minbas      
-
       character*(19) pname
+      character*(3) ltyp
 
 c     ==================================================================
 
@@ -124,20 +120,52 @@ c     ----------------------
         write (luout,9000) ! general header
         if (loctype.eq.1) then
           call util_print_centered(luout,
-     &       'Pipek-Mezey localization', 32, .true.)
+     &       'Pipek-Mezey localization', 25, .true.)
         elseif (loctype.eq.2) then
           call util_print_centered(luout,
      &      'Boys localization', 25, .true.)
         elseif (loctype.eq.3) then
           call util_print_centered(luout,
-     &       'IAO-IBO localization', 20, .true.)
+     &      'IAO-IBO localization', 25, .true.)
         else
           write (luout,*) 'loctype =',loctype
           write (luout,*) 'LocType value not supported. Exiting.'
           return
         end if
       end if
-      
+
+c     retrieve localization option from rtdb if it exists
+
+      if (.not. rtdb_get(rtdb, 'prop:loc_opt', mt_int, 1,
+     &                               loc_opt  ))
+     &  loc_opt = 0
+
+c     option is currently only implemented for IBOs:
+
+      if (loc_opt.gt.0 .and. (loctype.ne.3)) then
+        if (oprint) write(luout,'(/1x,a/1x,a)')
+     &    'localization option not implemented for chosen loc. type',
+     &    'setting option to 0 ...'
+        loc_opt = 0
+      end if
+
+      if (oprint) then
+        if (loc_opt .eq.0) then
+          call util_print_centered(luout,
+     &      '(occupied orbitals)', 25, .false.)
+        else if (loc_opt.eq.1) then
+          call util_print_centered(luout,
+     &      '(virtual orbitals)', 25, .false.)
+        else if (loc_opt.eq.2) then
+          call util_print_centered(luout,
+     &      '(occ and virt orbitals)', 25, .false.)
+        else
+          call errquit(pname//': localization option out of range',
+     &      loc_opt, INPUT_ERR)
+        end if
+      end if
+
+
 
 c     -------------------------------------------------------
 c     assemble some data:
@@ -160,8 +188,19 @@ c     allocate dbl_mb(leval) = orbital energies:
 
       if (debug)
      &   write (luout,*) 'loc driver: nclosed,nopen,nvirt',nclosed(1),
-     &   nopen(1), nvirt(1)
-      
+     &  nopen(1), nvirt(1)
+
+      natoms = 0
+
+      if (.not. geom_ncent(geom, natoms)) call errquit
+     &  (pname//': geom',0, GEOM_ERR)
+
+      if (natoms.lt.1) call errquit
+     &  (pname//': could not get natoms from rtdb', 911, UNKNOWN_ERR)
+
+      if (natoms.gt.nw_max_atom) call errquit
+     &  (pname//': nw_max_atom too small ', 911, UNKNOWN_ERR)
+
 c     Skip localization if we have an open-shell system
 c     (to be extended eventually, localizing alpha and
 c     beta spin orbitals separately):
@@ -190,9 +229,15 @@ c     dynamically but for now let's make sure we don't get out of
 c     bounds:
 
       if (nmo.gt.maxnloc) call
-     &   errquit('loc_driver: maxnloc too small',0, BASIS_ERR)
+     &  errquit('loc_driver: maxnloc too small',0, BASIS_ERR)
+
+c     for the time being, we set these variables here:
+
+      ispin = 1
+      nocc = nclosed(1)
+      nvir = nvirt(ispin)
+
 
-      
 c     --------------------------------------------
 c     setup complete. Now proceed to the localization
 c     --------------------------------------------
@@ -471,335 +516,72 @@ c        smat not needed anymore
          if (.not. ga_destroy(g_smat)) call errquit(
      &     'loc_driver: error destroying g_smat',0, GA_ERR)
 
-c      ================================================================
+
+c      ===============================================================
 
        else if (loctype.eq.3) then
 
-c       ====================
-c       IAO-IBO localization
-c       ====================
-        
-c       AO Overlap Matrix S1 -> g_smat:
-
-        g_smat  = ga_create_atom_blocked(geom, basis, 'loc:smat')
-        call ga_zero(g_smat)
-        call int_1e_ga(basis, basis, g_smat, 'overlap', .false.)
-
-c       auxiliary basis overlap S2 -> g_s2 basis needs to defined in the
-c       input as "iao basis". we will now create the basis here and then
-c       calculate the overlap and the mixed ao-iao basis overlap S12
-        
-        if (.not. bas_create(minbas, 'iao basis'))
-     &    call errquit(pname//': cannot create iao bas', 86, BASIS_ERR)
-        
-        if (.not. bas_rtdb_load(rtdb, geom, minbas, 'iao basis'))
-     &    call errquit(pname//': iao basis not present', 86, BASIS_ERR)
-        
-        if (.not. int_normalize(rtdb,minbas))
-     &    call errquit(pname//': int_normalize failed iao', 86, INT_ERR)
-        
-        if (.not. bas_numbf(minbas, nbf_iao))
-     &    call errquit(pname//': bas error nbf_iao', 86, BASIS_ERR)
-        
-        if (.not. bas_nprim_cn_max(minbas,nbf_iao_mxprim))
-     &    call errquit(pname//': bas error iao mxprim', 86, BASIS_ERR)
-        
-        if (.not. bas_high_angular(minbas,nbf_iao_mxang))
-     &    call errquit(pname//': bas error iao mxang', 86, BASIS_ERR)
-        
-        if (.not. bas_ncontr_cn_max(minbas,nbf_iao_mxcont))
-     &    call errquit(pname//': bas error iao mxcont', 86, BASIS_ERR)
-        
-        if (.not. bas_nbf_cn_max(minbas,nbf_iao_mxnbf_cn))
-     &    call errquit(pname//': bas error iao mcnbf_cn', 86, BASIS_ERR)
-        
-        if (.not. bas_nbf_ce_max(minbas,nbf_iao_mxnbf_ce))
-     &    call errquit(pname//': bas error iao mxnbf_ce', 86, BASIS_ERR)
-        
-        if (.not. bas_numcont(minbas,nshells_iao))
-     &    call errquit(pname//': bas error iao nshells', 86, BASIS_ERR)
-
-c       create overlap for minbas, and the mixed basis-minbas
-c       overlap S12.
-c       Then we calculate the projectors P12 and P21
-c       via solving S1 P12 = S12 for P12 etc.
-        
-        g_s2  = ga_create_atom_blocked(geom, minbas, 'loc:s2')
-        call ga_zero(g_s2)
-        call int_1e_ga(minbas, minbas, g_s2, 'overlap', .false.)
-
-        if (.not. ga_create(MT_DBL, nbf, nbf_iao, 'loc:s12',
-     &    nbf, 0, g_s12)) call errquit(pname//': S12',61, GA_ERR)
-
-        call ga_zero(g_s12)
-        call int_1e_ga(basis, minbas, g_s12, 'overlap', .false.)
-
-        if (.not.ga_duplicate(g_s12, g_p12, 'g_p12')) call
-     &    errquit(pname//': ga_dup P12',62,GA_ERR)
-
-        call ga_copy(g_s12, g_p12)
-        
-#ifdef SCALAPACK
-        info = ga_solve(g_smat, g_p12) 
-        if (debug) write(luout,*)
-     &    'info from ga_solve P12:', info
-#else
-        if (debug) write(luout,*) 'call 1 ma_solve' 
-        call ma_solve(g_smat, g_p12)
-#endif
-
-        if (.not. ga_create(MT_DBL, nbf_iao, nbf, 'loc:p21',
-     &    nbf_iao, 0, g_p21)) call errquit(pname//': P21',63, GA_ERR)
-
-        call ga_transpose(g_s12, g_p21)
-        if (debug) write(luout,*) 'P12 assembled' 
-
-c       S12 no longer needed
-        if (.not. ga_destroy(g_s12))
-     &    call errquit(pname//': ga_destroy failed g_s12',61, GA_ERR)  
-
-c : scalapack throws a 'ga_to_SL: rows/cols error' so we're using
-c       ma_solve for the time being
-c#ifdef SCALAPACK
-c        info = ga_solve(g_s2, g_p21) 
-c        if (debug) write(luout,*)
-c     &    'info from ga_solve P21:', info
-c#else
-        if (debug) write(luout,*) 'call 2 ma_solve' 
-        call ma_solve(g_s2, g_p21)
-c#endif
-
-c       g_s2 no longer needed
-        if (.not. ga_destroy(g_s2)) call errquit(
-     &    pname//': error destroying g_s2',0, GA_ERR)
-
-        if (dbg>1) then
-          call ga_print(g_p12)
-          call ga_print(g_p21)
-        end if
-
-c       store P12 * P21 in array g_temp; we'll need it soon
-
-        if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call
-     &    errquit(pname//': ga_dup temp', 71, GA_ERR)
-        
-        call ga_dgemm('n', 'n', nbf, nbf, nbf_iao,
-     &    1.0d0, g_p12, g_p21, 0.0d0, g_temp)
-
-         if (debug) write (luout,*) 'p12 p21 -> temp'        
-
-c        P21 is no longer needed
-         
-         if (.not. ga_destroy(g_p21))
-     &     call errquit(pname//': ga_destroy failed g_p21',61, GA_ERR)
-        
-c        we will localize the doubly occupied orbitals, assuming a
-c        closed-shell calculation and no designated core
-c        corbitals. Eventually, this will need to be extended to a loop
-c        over spins, for unrestricted SCF, and we may want to add
-c        localization of the virtual space, too
-
-        if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0
-
-        if (debug) write (luout,*) 'ncore = ',ncore
-
-        ispin = 1
-        
-         do i = 1, nclosed(ispin)
-            iloc(i) = i
-         end do
-         nloc = nclosed(ispin)
-
-c        copy the relevant CMOs to g_mo
-         
-         if (.not. ga_create(MT_DBL, nbf, nloc, 'loc:g_mo',
-     &     nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR)
-
-         call ga_copy_patch('n',
-     &     g_movecs(ispin), 1, nbf, 1, nloc,
-     &     g_mo,            1, nbf, 1, nloc)
-
-         if (debug) write (luout,*) 'movecs -> mo'         
-
-c        create C-tilde from Appendix C of Knizia's IBO paper.  g_temp
-c        holds P12 * P21; we won't need it after the next matrix
-c        multiplication
-         
-         if (.not. ga_create(MT_DBL, nbf, nloc, 'loc:ctilde',
-     &     nbf, 0, g_ctilde)) call errquit('loc_driver: sc',0, GA_ERR)
-
-         call ga_dgemm('n', 'n', nbf, nloc, nbf, 
-     &     1.0d0, g_temp, g_mo, 0.0d0, g_ctilde)
-
-         if (.not. ga_destroy(g_temp))
-     &     call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR)
-
-         if (debug) write (luout,*) 'pre sym_orth 1'
-         call sym_orth(g_ctilde, g_smat, nbf, nloc)
-
-         if (dbg>1) call ga_print(g_ctilde)
-
-c        now assemble the matrix products to form matrix A from Appendix
-c        C of the IBO paper. The result will be accumulated in array
-c        g_iao which are the IAOs in basis 1. The shape of the array is
-c        the same as P12
-
-         if (.not.ga_duplicate(g_smat, g_tmp1, 'g_tmp1')) call
-     &     errquit(pname//': ga_dup tmp1', 72, GA_ERR)
-         
-         if (.not.ga_duplicate(g_smat, g_tmp2, 'g_tmp2')) call
-     &     errquit(pname//': ga_dup tmp2', 72, GA_ERR)
-
-         if (.not.ga_duplicate(g_smat, g_temp, 'g_temp')) call
-     &     errquit(pname//': ga_dup temp', 72, GA_ERR)
-
-         if (.not.ga_duplicate(g_p12, g_iao, 'g_iao')) call
-     &     errquit(pname//': ga_dup iao', 72, GA_ERR)
-
-
-c        C * C(trans) 
-         call ga_dgemm('n', 't', nbf, nbf, nloc, 
-     &     1.0d0, g_mo, g_mo, 0.0d0, g_temp)
-
-c        C * C(trans) * S1 -> tmp1
-         call ga_dgemm('n', 'n', nbf, nbf, nbf, 
-     &     1.0d0, g_temp, g_smat, 0.0d0, g_tmp1)
-
-c        tilde-C * tilde-C(trans) 
-         call ga_dgemm('n', 't', nbf, nbf, nloc, 
-     &     1.0d0, g_ctilde, g_ctilde, 0.0d0, g_temp)
-
-c        tilde-C * tilde-C(trans) * S1 -> tmp2
-         call ga_dgemm('n', 'n', nbf, nbf, nbf, 
-     &     1.0d0, g_temp, g_smat, 0.0d0, g_tmp2)         
-
-c        C * C(trans) * S1  * tilde-C * tilde-C(trans) * S1
-
-         call ga_dgemm('n', 'n', nbf, nbf, nbf, 
-     &     1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp)
-
-c        multiply prev. result by P12 and store in g_iao
-
-         call ga_dgemm('n', 'n', nbf, nbf_iao, nbf, 
-     &     1.0d0, g_temp, g_p12, 0.0d0, g_iao)
-         
-c        form C * C(trans) -1
-         call ga_add_todiag(g_tmp1, -1.0d0)
-         
-c        form tilde-C * tilde-C(trans) -1
-         call ga_add_todiag(g_tmp2, -1.0d0)
-
-c        multiply the two prev. results with each other, then multiply
-c        the result with P12 and add to g_iao
-         
-         call ga_dgemm('n', 'n', nbf, nbf, nbf, 
-     &     1.0d0, g_tmp1, g_tmp2, 0.0d0, g_temp)
-
-         call ga_dgemm('n', 'n', nbf, nbf_iao, nbf, 
-     &     1.0d0, g_temp, g_p12, 1.0d0, g_iao)
-
-c        g_ctilde no longer needed
-         
-         if (.not. ga_destroy(g_ctilde))
-     &     call errquit(pname//': ga_destroy failed ctilde',62, GA_ERR)
-
-c        delete temp arrays before calling sym_orth, which allocates its
-c        own temp memory
-
-         if (.not. ga_destroy(g_tmp1))
-     &     call errquit(pname//': ga_destroy failed g_tmp1',71, GA_ERR)
-         
-         if (.not. ga_destroy(g_tmp2))
-     &     call errquit(pname//': ga_destroy failed g_tmp2',71, GA_ERR)
-         
-         if (.not. ga_destroy(g_temp))
-     &     call errquit(pname//': ga_destroy failed g_temp',71, GA_ERR)         
-c        last step: orthonormalize g_iao
-
-         if (debug) write (luout,*) 'pre sym_orth 2'
-         call sym_orth(g_iao, g_smat, nbf, nbf_iao)
-
-         call ga_sync
-         
-         if (dbg>1) call ga_print(g_iao)
-
-c        check orthogonality of IAOs w.r.t. metric S1
-c        g_p12 is used for scratch
-
-        if (.not. ga_create(MT_DBL, nbf_iao, nbf_iao, 'g_temp',
-     &    nbf_iao, 0, g_temp)) call errquit(pname//': temp',73, GA_ERR)
-         
-         call ga_dgemm('n', 'n', nbf, nbf_iao, nbf, 
-     &     1.0d0, g_smat, g_iao, 0.0d0, g_p12)
-
-         call ga_dgemm('t', 'n', nbf_iao, nbf_iao, nbf, 
-     &     1.0d0, g_iao, g_p12, 0.0d0, g_temp)
-
-         if (dbg>1) call ga_print(g_temp)
-
-         call ga_add_todiag(g_temp, -1.0d0)
-
-         call ga_maxelt(g_temp, rtemp)
-         if (master) then
-           write(luout,'(/1x,a,1x,f18.12)')
-     &       'IBO loc: largest element in C(iao, trans) S C(iao) -1: ',
-     &     rtemp
-           write(luout,'(1x,a/1x,a/)')
-     &       'Significant deviations from zero may indicate',
-     &       'elevated numerical noise in the IAO generation'
-         end if
-
-         if (.not. ga_destroy(g_temp))
-     &     call errquit(pname//': ga_destroy failed g_temp',73, GA_ERR)
-
-c        g_p12 no longer needed
-         
-         if (.not. ga_destroy(g_p12))
-     &     call errquit(pname//': ga_destroy failed g_p12',61, GA_ERR)
-         
-c        allocate some memory used in the localization routine:
-
-         if (.not. ma_push_get(mt_dbl, 2*nbf_iao, 'c', l_c, k_c))
-     &        call errquit(pname//': ma for c', 0, MA_ERR)
-
-
-c        jochen: comment
-c        IBO localization was modeled on the pre-existing PM
-c        localization code
-         call localizeIBO(basis, minbas,
-     &     dbl_mb(k_c),
-     &     nloc, iloc, nbf, nmo, g_mo, g_smat, g_iao, nbf_iao,
-     &     dbl_mb(k_eval+(ispin-1)*nbf), dbl_mb(k_occ+(ispin-1)*nbf))
-
-c        g_mo now holds the localized MOs in the AO basis
-
-c        assuming occupied MO localization, we copy the LMOs into the
-c        relevant part of movecs
-
-         call ga_copy_patch('n',
-     &     g_mo,        1, nbf, 1, nloc,
-     &     g_movecs(1), 1, nbf, 1, nloc)
-
-
-c        deallocate remaining arrays that are no longer needed
-         
-         if (.not. ma_pop_stack(l_c)) call errquit(
-     &      pname//': error MA pop c',0, MA_ERR)
-
-         if (.not. ga_destroy(g_iao)) call errquit(
-     &     pname//': error destroying g_iao',0, GA_ERR)
-
-         if (.not. ga_destroy(g_mo)) call errquit(
-     &     pname//': error destroying g_mo',0, GA_ERR)         
-         
-c        smat not needed anymore
-         if (.not. ga_destroy(g_smat)) call errquit(
-     &     pname//': error destroying g_smat',0, GA_ERR)
-
-c        destroy minimal basis (iao basis)
-         if (.not.bas_destroy(minbas))
-     &     call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR)
-
+c        ===================================================
+c        IAO-IBO localization (occupied or virtual orbitals)
+c        ===================================================
+
+
+         ispin = 1
+         nocc = nclosed(ispin)
+         nvir = nvirt(ispin)
+
+c        allocate MA array for pairs of MOs. The actual dimensions
+c        needed are less or equal to 2*nbf
+
+         if (.not. ma_push_get(mt_dbl, 2*nbf, 'c mo', l_c, k_c))
+     &     call errquit(pname//': ma for c', 0, MA_ERR)
+
+         if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop))
+     &     call errquit(pname//': loc:pop', 0, MA_ERR)
+
+         if (.not. ma_push_get(mt_int, natoms, 'list', l_list, k_list))
+     &     call errquit(pname//': loc:list', 0, MA_ERR)
+
+         if (loc_opt.eq.0) then
+           ltyp = 'occ'
+           call ibo_localization(rtdb, geom, ltyp, basis,
+     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &       dbl_mb(k_eval+(ispin-1)*nbf),
+     &       dbl_mb(k_occ+(ispin-1)*nbf),
+     &       dbl_mb(k_c),
+     &       dbl_mb(k_pop), int_mb(k_list))
+
+         else if (loc_opt.eq.1) then
+           ltyp = 'vir'
+           call ibo_localization(rtdb, geom, ltyp, basis,
+     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &       dbl_mb(k_eval+(ispin-1)*nbf),
+     &       dbl_mb(k_occ+(ispin-1)*nbf),
+     &       dbl_mb(k_c),
+     &       dbl_mb(k_pop), int_mb(k_list))
+
+         else if(loc_opt.eq.2) then
+           ltyp = 'occ'
+           call ibo_localization(rtdb, geom, ltyp, basis,
+     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &       dbl_mb(k_eval+(ispin-1)*nbf),
+     &       dbl_mb(k_occ+(ispin-1)*nbf),
+     &       dbl_mb(k_c),
+     &       dbl_mb(k_pop), int_mb(k_list))
+
+           ltyp = 'vir'
+           call ibo_localization(rtdb, geom, ltyp, basis,
+     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &       dbl_mb(k_eval+(ispin-1)*nbf),
+     &       dbl_mb(k_occ+(ispin-1)*nbf),
+     &       dbl_mb(k_c),
+     &       dbl_mb(k_pop), int_mb(k_list))
+
+         else
+           call errquit(pname//': loc_opt out of range',loc_opt,
+     &       UNKNOWN_ERR)
+
+         end if ! loc_opt
 
        end if ! loctype
 
@@ -849,84 +631,6 @@ c     ==================================================================
      &  10x,28(1h*),/,10x,'*** ORBITAL LOCALIZATION ***',/,
      &  10x,28(1h*)/)
 
- 9020 format(/,10x,'Open shell calculations not yet implemented',
+ 9020 format(/,10x,'Spin-unrestricted calculations not yet implemented',
      &      ' for the Localization module. Exiting')
       end
-
-c     =================================================================
-
-      subroutine sym_orth(g_c, g_s, n1, n2)
-
-      implicit none
-
-#include "global.fh"
-#include "mafdecls.fh"
-#include "errquit.fh"
-#include "stdio.fh"      
-#include "numerical_constants.fh"      
-
-c     Given input vectors collected in matrix C, and a metric S,
-c     calculate
-c     C' = C times [transpose(C) S C]**(-1/2) such that
-c     transpose(C') S C = unit matrix
-
-c     matrix S is square symmetric, dimension n1, n1
-c     matrix C has dimension n1, n2
-      
-c     in the calling routine, matrix C may be allocated with more than
-c     n2 columns, which is the reason we use ga_copy_patch below
-      
-      integer g_c !  in/out
-      integer g_s !  input
-
-      integer n1, n2  ! input
-
-      integer g_sc, g_csc
-
-      character*(8) pname
-
-      logical debug
-
-c     -----------------------------------------------------------------
-
-      pname = 'sym_orth'
-
-      debug = .false. .and. ga_nodeid().eq.0 !during development
-
-      if (debug) write(luout,*) 'entering '//pname
-
-       if(.not.ga_create(mt_dbl,n1,n2,'g_sc',0,0,g_sc))
-     &  call errquit(pname//': error creating g_sc',141, GA_ERR)
-
-       if(.not.ga_create(mt_dbl,n2,n2,'g_csc',0,0,g_csc))
-     &    call errquit(pname//': error creating g_csc',142, GA_ERR) 
-
-       call ga_dgemm('n','n',n1, n2, n1, 1.0d0,
-     &   g_s, g_c, 0.0d0, g_sc)
-
-       call ga_dgemm('t','n',n2, n2, n1, 1.0d0,
-     &   g_c, g_sc, 0.0d0, g_csc)
-
-       call ga_matpow(g_csc, -FP_Half, 1d-12)
-
-       call ga_copy_patch('n', 
-     &   g_c,  1, n1, 1, n2,
-     &   g_sc, 1, n1, 1, n2)
-
-       call ga_dgemm('n','n',n1, n2, n2, 1.0d0,
-     &   g_sc, g_csc, 0.0d0, g_c)       
-
-
-       if (.not. ga_destroy(g_sc))
-     &   call errquit(pname//': error destroy g_sc',141, GA_ERR)
-
-       if (.not. ga_destroy(g_csc))
-     &   call errquit(pname//': error destroy g_csc',142, GA_ERR)       
-
-       if (debug) write(luout,*) 'leaving '//pname
-       
-       return
-
-       end
-
-      
diff --git a/src/property/prop_input.F b/src/property/prop_input.F
index 79f41912b9..1d4c5fe842 100644
--- a/src/property/prop_input.F
+++ b/src/property/prop_input.F
@@ -68,7 +68,7 @@ c ... jochen:
       integer aoresponse, nfreq, l_fr, k_fr, 
      &        velocity, magneticpert, aor_giao, aor_damp, aor_conv,
      &        aor_orbeta, aor_gprime, aor_quad, aor_analyze,
-     &        loc_boys, loc_pm, loc_ibo
+     &        loc_boys, loc_pm, loc_ibo, loc_opt, itmp
       double precision gamwidth, convergence
 c     
 c>>>  declarations from NWdft
@@ -144,7 +144,8 @@ c ... jochen:
       loc_boys          = 1
       loc_pm            = 1
       loc_ibo           = 1
-c     
+      loc_opt           = 0
+c
 c     read inputs; store in rtdb
 c     
       do iline = 1,infinity     !  infinite loop over input lines
@@ -315,15 +316,29 @@ c ... jochen: localization input
         if (inp_a(test)) then
           if ( inp_compare(.false., 'boys', test)) then
             loc_boys = 0
+            itmp = 0
+            if (inp_i(itmp)) then ! localization option
+              loc_opt = itmp
+            end if
           elseif ( inp_compare(.false., 'ibo', test)) then
             loc_ibo = 0
+            itmp = 0
+            if (inp_i(itmp)) then ! localization option
+              loc_opt = itmp
+            end if
           elseif ( inp_compare(.false., 'pm', test)) then
             loc_pm = 0
+            itmp = 0
+            if (inp_i(itmp)) then ! localization option
+              loc_opt = itmp
+            end if
           else ! default is PM
             loc_pm = 0
+            loc_opt = 0
           end if
         else
           loc_pm = 0
+          loc_opt = 0
         end if
 c ... jochen end        
       elseif ( inp_compare(.false., 'stoneanalysis', test)) then
@@ -687,7 +702,12 @@ c
 c      
       if (.not. rtdb_put(rtdb, 'prop:loc_ibo', mt_int, 1,
      $                               loc_ibo  ))
-     $      call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR)      
+     $      call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR)
+c
+      if (.not. rtdb_put(rtdb, 'prop:loc_opt', mt_int, 1,
+     $                               loc_opt  ))
+     $      call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR)
+c
       if (.not. rtdb_put(rtdb, 'prop:spinspin', mt_int, 1,
      $                               spinspin         ))
      $      call errquit('prop_input: rtdb_put failed', 0, RTDB_ERR)
diff --git a/src/property/prp.F b/src/property/prp.F
index 7dfed962d9..f6ed416c47 100644
--- a/src/property/prp.F
+++ b/src/property/prp.F
@@ -34,8 +34,8 @@ c
      2     nogiao,nogshift,noston,nospinspin,noaoresponse,noboysloc,
      3     nopmloc,noiboloc,noelpiso
      4    /  1,    1,    1,    1,    1,    1,    1,    1,    1,
-     5       1,    1,    1,    1,    1,    1,    1,    1, 
-     6       1,    1,    1,    1,    1,    1,    1,    1,    1 /
+     5       1,    1,    1,    1,    1,    1,    1,    1,    1,
+     6       1,    1,    1,    1,    1,    1,    1,    1 /
 c
       out   =.false.
       some  =.true.        
@@ -63,6 +63,7 @@ c
       status=rtdb_get(rtdb,'prop:loc_ibo',MT_INT,1,noiboloc) 
 
       status=rtdb_get(rtdb,'prop:esp',MT_INT,1,noelp) !done
+
       status=rtdb_get(rtdb,'prop:espiso',MT_INT,1,noelpiso)         !done
       status=rtdb_get(rtdb,'prop:efield',MT_INT,1,noelf)            !done
       status=rtdb_get(rtdb,'prop:efieldgrad',MT_INT,1,noelfg)       !done
@@ -89,8 +90,8 @@ c     Boys localization
       if (noboysloc.eq.0) then
         call localization_driver(rtdb, basis, geom, 2)
       end if
-c
-c     Boys localization
+
+c     IBO localization
       if (noiboloc.eq.0) then
         call localization_driver(rtdb, basis, geom, 3)
       end if      
@@ -174,6 +175,14 @@ c
 c
 c     ----- atomic spin density -----
 c
+      if(nospin.eq.0.and. (scftype.ne.'UHF')) then  ! only perform for open-shell
+         if (ga_nodeid().eq.0) then
+            write(luout,7000)
+ 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF',
+     1       /,6x,'wave functions: needs UHF wave function')
+         endif
+         call errquit(' use ODFT input keyword ',0,0)
+      endif
       if(nospin.eq.0.and. (scftype.eq.'UHF')) then  ! only perform for open-shell
        if (.not.do_zora) then
           call hnd_spind(rtdb,basis,geom) ! non-relativistic
diff --git a/src/property/raman.F b/src/property/raman.F
index b376934b00..19fa98bee0 100644
--- a/src/property/raman.F
+++ b/src/property/raman.F
@@ -1246,8 +1246,9 @@ c
       integer lu
       lu = 64
 c     
-      write(6,*) 'RRR ',fdrpol(1,1)
+c      write(6,*) 'RRR ',fdrpol(1,1)
       write(lu,4321) fdrpol
+      call util_flush(lu)
  4321 format('{{',2(f14.8,','),f14.8,'},{',2(f14.8,','),f14.8,'},{',
      F     2(f14.8,','),f14.8,'}}')
 c
diff --git a/src/property/raman_input.F b/src/property/raman_input.F
index f7a09cc452..63f3216484 100644
--- a/src/property/raman_input.F
+++ b/src/property/raman_input.F
@@ -166,6 +166,11 @@ c========== Added by FA-06-16-12 ========== START
      $     call errquit(pname//'rtdb put failed',0, RTDB_ERR)
         endif
        endif 
+      else if (inp_compare(.false.,'print', test) .or. 
+     $        inp_compare(.false.,'noprint', test)) then
+c          
+         call util_print_input(rtdb, 'raman')
+c
       else if(inp_compare(.false.,'raman_modes_list',test)) then
        if (.not.rtdb_put(rtdb,'raman:ramantype',mt_int,1,3))
      $     call errquit(pname//'rtdb put failed',0, RTDB_ERR)
diff --git a/src/property/task_raman.F b/src/property/task_raman.F
index 0f5004c619..2f89e3be85 100644
--- a/src/property/task_raman.F
+++ b/src/property/task_raman.F
@@ -72,6 +72,9 @@ c
 c --------------------------------------------------------------------
 
       call ecce_print_module_entry('task raman')
+      call util_print_push
+      call util_print_rtdb_load(rtdb,'raman')
+      write(6,*)' util_pr load raman'
       cpu  = util_cpusec()
       wall = util_wallsec()
 
@@ -377,6 +380,7 @@ c ---------------collect and print timings data--------------------------------
       else
         call ecce_print_module_exit('task raman', 'failed')
       endif
+      call util_print_pop
 c
       return
       end
@@ -480,7 +484,7 @@ c --------- FA vars ---------- END
  1     format('(mode_ini,mode_end)=(',i5,',',i5,')')
       endif
       if (.not. rtdb_get(rtdb, 'raman:rminfo ', mt_dbl,
-     &    rmmodes*4, rminfo))
+     &    rmmodes*4, rminfo(1,1)))
      & write(6,*)pname//"no rminfo found"
 c     &   call errquit('aoresponse:failed to get rminfo', 0, RTDB_ERR)
        do i = 1,rmmodes
@@ -524,7 +528,7 @@ c 0000000 Reading modes from input script 000000000 START
       ramantype=1 ! defaul value
       status=rtdb_get(rtdb,'raman:ramantype',
      &                mt_int,1,ramantype)
-
+      write(luout,*) ' dal ramantype ',ramantype
       select case (ramantype)
        case (1)  ! Default
                    if (ga_nodeid().eq.0)
@@ -737,7 +741,8 @@ c      -------------Step along normal mode ii ---------------------------------
      &                        coord,rminfo,step_size)
 c      store displaced geom in rtb
          if (.not.geom_rtdb_store(rtdb,geom,'geometry'))
-     &     call errquit(pname//'geom_rtdb_store failed',5)
+     &         call errquit(pname//'geom_rtdb_store failed',5,
+     G         GEOM_ERR)
 c      destroy geom
          if (.not. geom_destroy(geom))
      &     call errquit(pname//'geom corrupt',0, GEOM_ERR)
@@ -749,6 +754,7 @@ c 000000000 run properties (AORESPONSE) on displaced geom 000 START
      &                      .false.,.false.,ramanpolfile)  
          if (ga_nodeid().eq.0)
      &    write(luout,*) 'ramanpolfile=',ramanpolfile
+         call raman_init_response(rtdb)
 
          status1=ramanpol_read(
      &           ramanpolfile,! in: filename
@@ -777,7 +783,8 @@ c      restore inital geom "master"
      $     call errquit(pname//'bad geom',0, GEOM_ERR)
 c     --- coord now stored in rtdb ---
          if (.not.geom_rtdb_store(rtdb,geom,'geometry'))
-     &     call errquit(pname//'geom_rtdb_store failed',5)
+     &        call errquit(pname//'geom_rtdb_store failed',5,
+     G        GEOM_ERR)
 c      --- destroy geom ---
          if (.not. geom_destroy(geom))
      &   call errquit(pname//'geom corrupt',0,GEOM_ERR)
@@ -1048,6 +1055,8 @@ c ---- Reading all lbl_ramanXXX files ---- START
      &           nmodes_missing, ! out: nr of modes missing
      &           modes_missing)  ! out: list of missing modes
 
+         oprint_dalphadq=util_print('raman_dalphadq', print_high).and.
+     c       ga_nodeid().eq.0
          if (ga_nodeid().eq.0) then
           write(luout,*) 'List of modes missing: nmodes_missing=',
      &                nmodes_missing
@@ -1072,8 +1081,6 @@ c ************ skipping calculations of missing modes *** START
      &    write(luout,*) 'SKIP calc modes missing!!'
           goto 123
         endif
-        oprint_dalphadq=util_print('raman_dalphadq', print_high).and.
-     c       ga_nodeid().eq.0
       if(oprint_dalphadq) then
          call util_file_name('dadq', .false., .false.,filedadq)
          call raman_open_dadq(filedadq)
@@ -1234,3 +1241,43 @@ c        if (begin .gt. last)  go to 200
       endif
       return
       end
+      subroutine raman_init_response(rtdb)
+      implicit none
+#include "errquit.fh"
+#include "mafdecls.fh"
+#include "rtdb.fh"
+      integer rtdb
+      double precision gamwidth_in,freq_in
+      double precision freq,gamwidth
+      integer nfreq,aor_damp,aor_damp_in
+      parameter(gamwidth_in=0.007d0,freq_in=8.8559D-2,aor_damp_in=0)
+      logical read_fail
+      character*32  pname
+      pname='raman_init_response'
+      read_fail=(.not.rtdb_get(rtdb, 'aoresponse:damping', mt_int, 1,
+     $     aor_damp))
+      if(read_fail.or.(aor_damp.eq.0d0)) then
+         if (.not. rtdb_put(rtdb, 'aoresponse:damping', mt_int, 1,
+     $        aor_damp_in))
+     $        call errquit(pname//'rtdb_put failed', 1, RTDB_ERR)
+      endif
+      read_fail=(.not.rtdb_get(rtdb, 'aoresponse:gamwidth', mt_dbl, 1,
+     $     gamwidth))
+      if(read_fail.or.(gamwidth.eq.0d0)) then
+         if (.not. rtdb_put(rtdb, 'aoresponse:gamwidth', mt_dbl, 1,
+     $        gamwidth_in))
+     $        call errquit(pname//'rtdb_put failed', 1, RTDB_ERR)
+      endif
+      read_fail=.not.rtdb_get(rtdb,'aoresponse:nfreq', mt_int,1,nfreq)
+      if(read_fail.or.(nfreq.eq.0)) then
+         if (.not. rtdb_put(rtdb, 'aoresponse:nfreq', mt_int, 1,1))
+     $        call errquit(pname//'rtdb_put failed', 2, RTDB_ERR)
+        if (.not. rtdb_put(rtdb, 'aoresponse:freqlist', mt_dbl, 1,
+     &        freq_in))
+     $        call errquit(pname//'rtdb_put failed', 0, RTDB_ERR)
+      endif
+c      status=rtdb_get(rtdb,'prop:aoresponse',MT_INT,1,noaoresponse)
+      if(.not.rtdb_put(rtdb,'prop:aoresponse',MT_INT,1,0))
+     $        call errquit(pname//'rtdb_put failed', 3, RTDB_ERR)
+      return
+      end
diff --git a/src/qmd/qmd_driver.F b/src/qmd/qmd_driver.F
index ba457b3c5d..f7ee698773 100644
--- a/src/qmd/qmd_driver.F
+++ b/src/qmd/qmd_driver.F
@@ -381,6 +381,17 @@ c
      $                                          nroots,ipol,nmo,nocc,
      $                                          dbl_mb(k_en),g_vecs)
           esys=dbl_mb(k_en+state-1)
+c     check nroots vs nstates (tddft might have changed nroots)
+c     get number of TDDFT roots calculated
+        if (.not.rtdb_get(rtdb,'tddft:nroots',mt_int,1,nroots))
+     &    call errquit(pname//'failed to get nroots ',0,RTDB_ERR)
+        if (nroots.lt.(nstates-1)) then
+c     call errquit(pname//'nroots<(nstates-1) ',0,RTDB_ERR)
+           if(ga_nodeid().eq.0) write(luout,124) nstates,nroots
+ 124       format(9x,'Number of states decreased from ',i8,' to ',i8)
+           nstates=nroots
+        endif
+
 c         calculate couplings
           call qmd_coup(rtdb,geom,geom_p,ipol,nstates,dt_nucl,nmo,
      $                  nocc,g_vecs,g_vecs_p,dbl_mb(k_coup),
diff --git a/src/qmd/task_qmd.F b/src/qmd/task_qmd.F
index 0434387190..cd4b201c75 100644
--- a/src/qmd/task_qmd.F
+++ b/src/qmd/task_qmd.F
@@ -34,7 +34,10 @@ c     start clock
 c
 c     invoke the qmd driver
 c     if (ga_nodeid().eq.0) write(luout,*) "calling qmd_driver"
+      call util_print_push()
+      call util_print_rtdb_load(rtdb,'qmd')
       status = qmd_driver(rtdb)
+      call util_print_pop()
 c
 c     stop clock
       cpu  = util_cpusec() - cpu
diff --git a/src/rimp2_grad/doc/GNUmakefile b/src/rimp2_grad/doc/GNUmakefile
index 64a48cb745..47bebd47f0 100644
--- a/src/rimp2_grad/doc/GNUmakefile
+++ b/src/rimp2_grad/doc/GNUmakefile
@@ -1,6 +1,6 @@
 # $Id$
 
-rimp2-grad.dvi dvi: rimp2-grad.tex changebar.sty subeqnarray.sty geometry.sty
+rimp2-grad.dvi dvi: rimp2-grad.tex 
 	latex rimp2-grad
 	latex rimp2-grad
 
diff --git a/src/rimp2_grad/doc/README b/src/rimp2_grad/doc/README
index a1a82492a3..218aa230cd 100644
--- a/src/rimp2_grad/doc/README
+++ b/src/rimp2_grad/doc/README
@@ -2,14 +2,3 @@ This directory contains
 rimp2-grad.tex
 	RI-MP2 frozen core gradient equations, as a superset of Robert
 	Harrison's writeup of the exact MP2 frozen core gradient.
-
-changebar.bug, changebar.dtx, changebar.ins, chbar.sh, manifest.txt
-	Standard latex changebar package (from CTAN)
-
-geometry.sty
-	Standard latex page geometry package (from CTAN)
-
-subeqnarray.dtx, subeqnarray.ins
-	Standard latex subequation array package (from CTAN)
-
-Eventually, these standard styles from CTAN
diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F
index b45d7ec951..dc3e28b55d 100644
--- a/src/solvation/cosmo_initialize.F
+++ b/src/solvation/cosmo_initialize.F
@@ -87,7 +87,7 @@ c
 c
       me=ga_nodeid()
 c
-      odbug=.false.
+      odbug=.true.
       osome=oprint
       call util_print_push
       call util_print_rtdb_load(rtdb, 'cosmo')
@@ -168,7 +168,7 @@ c     --------------------------
      >                 nmap*16*ma_sizeof(mt_byte,1,mt_byte),0)
         call ga_sync()
 
-        if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl,  nmap,crad))
+        if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl,  nmap,crad(1)))
      $     call errquit('cosmo_initialize: rtdb put crad  ',914,
      &         rtdb_err)
 c
@@ -252,7 +252,8 @@ c
      &  errquit('cosmo_init,ma_pop_stack of l_tag failed',911, MA_ERR)
 c
       do_cosmo_model = DO_COSMO_YK
-      dielec   =78.4d+00 ! default water dielectric
+      if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
+     D        dielec   =78.4d0 ! default water dielectric
       cosmo_screen = COSMO_SCREEN_ST
       cosmo_sccor  = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
       minbem   =2
@@ -260,9 +261,9 @@ c
                   ! York-Karplus model
       ificos   =0
       lineq    =-1 ! 0: direct solver, 1: iterative solver
-      rsolv    =0.50d+00
-      zeta     =4.50d+00 ! apparently for Lebedev grids zeta=4.9
-      gammas   =1.00d+00 ! full switching, see York, Karplus Eq.86.
+      rsolv    =0.50d0
+      zeta     =4.50d0 ! apparently for Lebedev grids zeta=4.9
+      gammas   =1.00d0 ! full switching, see York, Karplus Eq.86.
       swtol    =1.00d-04 ! switching tolerance, see York, Karplus
                          ! Eq.62-88.
       iangleb  =-1
@@ -273,32 +274,14 @@ c MN solvation models -->
 c
 c     reset some defaults if do_cosmo_smd is true
 c
-      do_cosmo_smd = .false.
-      sola = -1.d0
-      solb = -1.d0
-      solc = -1.d0
-      solg = -1.d0
-      solh = -1.d0
-      soln = -1.d0
-      if (dielec.eq.78.4d+00) then
-         solvname_short  = 'h2o'
-         solvname_long  = 'water'
-         sola =  0.82d0
-         solb =  0.35d0
-         solc =  0.d0
-         solg =  103.62d0
-         solh =  0.d0
-         soln =  1.333d0
-         dielecinf = soln*soln ! n**2 (refractive index squarred)
-      end if
-      status = 
-     $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)
-c
+      if(.not. rtdb_get(rtdb,
+     O     'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd))
+     D     do_cosmo_smd=.false.
       if (do_cosmo_smd) then
-          minbem   =3
-          maxbem   =4 
-          ificos   =0
-      end if
+         minbem   =3
+         maxbem   =4 
+         ificos   =0
+      endif
 c
       status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo)
       status = rtdb_get(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)
@@ -320,7 +303,16 @@ c
       status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta) 
       status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas) 
       status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol) 
-      status = rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)
+      if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) then
+         if(do_cosmo_smd) then
+            solvname_short='h2o'
+         else
+            solvname_short='unkn'
+         endif
+      endif
+      if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long))then
+         if(.not.do_cosmo_smd) solvname_long='unknown'
+      endif
       status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb)
       status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci)
       status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson)
@@ -337,30 +329,50 @@ c     get sola,solb,solc,solg,solh,soln parameters, only used if cosmo_smd is tr
 c     get dielecinf, only used if cosmo_vem is true
 c     get dielec, always used 
 c
-      if(odbug.and.me.eq.0) 
-     &     write(luout,*) "calling solv_data"
-      if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
-     &          dielec,dielecinf, ! slow and fast components
-     &          sola,solb,solc,solg,solh,soln,icds)) then
 c
 c     if set by the user
 c
       status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)
-      status = rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
-      status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
-      status = rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
-      status = rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
-      status = rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
-      status = rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
-      status = rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
-      status = rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
+      if(do_cosmo_smd) then
+         status = status.or.
+     S        rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
+         status = status.or.
+     S        rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
+         status = status.or.
+     S        rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
+         status = status.or.
+     S        rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
+         status = status.or.
+     S        rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
+         status = status.or.
+     S        rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
+         status = status.or.
+     S        rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
+      if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then
+         status=.true.
+      endif
+      endif
+      if (solvname_short.eq.'unkn') then
+         solvname_long='unknown'
+      else
+c         if(.not.status) then
+            if(odbug.and.me.eq.0) 
+     &           write(luout,*) "calling solv_data for solv:",
+     S           solvname_short
+            if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
+     &           dielec,dielecinf, ! slow and fast components
+     &           sola,solb,solc,solg,solh,soln,icds)) then
+               call errquit('solv_data failure',0,0)
+c            endif
+         endif
       endif
 c
 c     set sola,solb,solc,solg,solh,soln,icds parameters (either from
 c     solv_data or user-defined)
 c
       if (.not. rtdb_put(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
-     $    call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
+     $     call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
+      if(do_cosmo_smd) then
       if (.not. rtdb_put(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf))
      $    call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
       if (.not. rtdb_put(rtdb,'cosmo:sola',mt_dbl,1,sola))
@@ -376,7 +388,10 @@ c
       if (.not. rtdb_put(rtdb,'cosmo:soln',mt_dbl,1,soln))
      $    call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
       if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds))
-     $    call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
+     $     call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
+      if (.not.rtdb_cput(rtdb,'cosmo:solvname_long',1,solvname_long))
+     $     call errquit('cosmo_initialize:rtdb_cput failed',0, RTDB_ERR)
+      endif
 c
       if (me.eq.0) then
 c       write(luout,'(A)') " after solv_data"
@@ -390,8 +405,8 @@ c       write(luout,'(A)') " after solv_data"
          if (dielecinf.lt.zero) call errquit
      $ ('cosmo_initialize: illegal/undefined value for dielecinf',0,0)
         write(luout,'(A,F8.4)') " dielec:      ",dielec
-        write(luout,'(A,F8.4)') " dielecinf:   ",dielecinf
         if (do_cosmo_smd) then
+           write(luout,'(A,F8.4)') " dielecinf:   ",dielecinf
          if (icds.eq.1) then
           write(luout,'(A)')   " aqueous SMD model solvent descriptors"
           write(luout,'(A,F8.4)') " dielec:      ",dielec
@@ -418,11 +433,16 @@ c       write(luout,'(A)') " after solv_data"
           if (soln.lt.zero) call errquit
      $ ('cosmo_initialize: illegal/undefined value for soln',0,0)
          else
-          write(luout,'(A,I1)')   " icds:          ",icds
+            if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water') 
+     T           then
+               icds = 2
+            else
+          write(luout,'(a,i1)')   " icds:          ",icds
           call errquit
      $ ('cosmo_initialize: illegal value for icds',0,0)
          endif
         endif
+        endif
       endif
 c 
 c     set cosmo radii to smd radii if do_cosmo_smd is true; if the radii
diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F
index 0545520698..ce2e1f4907 100644
--- a/src/solvation/hnd_coschg.F
+++ b/src/solvation/hnd_coschg.F
@@ -593,13 +593,19 @@ c
 c
       oprint_energies = util_print("cosmo_energies",print_never)
       oprint_energies = oprint_energies.and.(ga_nodeid().eq.0)
+      
 c
       wgsrf_cosmo_vem = zero
       wstar_cosmo_vem = zero
       tolw = 0.00001d0
       iter_cosmo_vem = 0
-      dvem1=(dielecinf-one)*dielec/dielecinf/(dielec-one)
-      dvem2=(dielec-dielecinf)/dielecinf/(dielec-one)
+      if(dielecinf.ne.0d0) then
+         dvem1=(dielecinf-1d0)*dielec/dielecinf/(dielec-1d0)
+         dvem2=(dielec-dielecinf)/dielecinf/(dielec-1d0)
+      else
+         dvem1=0d0
+         dvem2=0d0
+      endif
 c
       if (.not. rtdb_get
      $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem))
@@ -1263,8 +1269,10 @@ c      calculated in tddft_grad_compute_g.F.
 c
 c      calculate noneq charges from current ES charges and saved GS charges
 c
-        if (do_cosmo_vem.eq.2) dvem1=one
-        if (do_cosmo_vem.eq.2) dvem2=zero
+         if (do_cosmo_vem.eq.2) then
+            dvem1=1d0
+            dvem2=0d0
+         endif
         espolgsrf = zero
         espolin = zero
         espoldyn = zero
diff --git a/src/solvation/solv_data.F b/src/solvation/solv_data.F
index d36fed411d..bb77d1824c 100644
--- a/src/solvation/solv_data.F
+++ b/src/solvation/solv_data.F
@@ -18,13 +18,18 @@ c
 c     get the solvent data
 c
       if (solvname_short.eq.'h2o') solvname_long='water' ! default
+      if (solvname_short.eq.'unkn') then
+         solvname_long='unknown'  ! default
+         solv_data=.false.
+         return
+      endif
       eps=0d0
       epsinf=0d0
       call DATSOLMN(solvname_short,solvname_long,
      &     EPS,EPSINF,
      &     SOLA,SOLB,SOLC,SOLG,SOLH,SOLN)
       if(eps.eq.0d0.and.epsinf.eq.0d0) then
-cdbg         write(6,*) ' no data from solv_data'
+         write(6,*) ' no data from solv_data for',solvname_short
          solv_data=.false.
          return
       endif
diff --git a/src/space/sp_init.F b/src/space/sp_init.F
index 45b0b0be7a..e76298a844 100644
--- a/src/space/sp_init.F
+++ b/src/space/sp_init.F
@@ -659,7 +659,12 @@ c
       real*8 boxsiz(maxbox,3)
       integer ndx(nw),lseq(mseq),isndx(mseq)
       real*8 temp,tempw,temps
-c
+c aa  from prepar/pre_toprd.F
+      integer idummy
+      character*10 slvmdl
+      character*3 string
+      character*1 cdummy 
+c aa
       character*1 cdum
       real*8 rdum,cgx,cgy,cgz
       integer i,j,k,idum,jdum,kdum,number,ncyc,numw
@@ -750,20 +755,26 @@ c
       do 109 i=1,now*(npars+1)
       read(lfntop,2001,end=9897,err=9898) 
   109 continue
+c aa, adapted from topology prepare code from /prepare/pre_toprd.F
       if(ntw.gt.0) then
-      read(lfntop,2004,end=9897,err=9898) 
-      read(lfntop,2004,end=9897,err=9898) 
+         read(lfntop,2004) (idummy,i=1,ntw)
+         read(lfntop,2004) (idummy,i=1,ntw)
  2004 format(11i7)
       endif
       if(nnw.gt.0) then
-      read(lfntop,2005,end=9997,err=9998) 
-      read(lfntop,2005,end=9997,err=9998) 
+         read(lfntop,2005) (idummy,i=1,nnw)
+         read(lfntop,2005) (idummy,i=1,nnw)
  2005 format(11i7)
       endif
-      read(lfntop,2001,end=9897,err=9898) 
-      do 204 i=1,npars
-      read(lfntop,2001,end=9897,err=9898) 
-  204 continue
+      if(nwa.gt.0) then
+         read(lfntop,2006) slvmdl,string
+ 2006    format(a10,a3)
+         do 110 i=1,npars
+            read(lfntop,2007) cdummy
+ 2007       format(a1)
+  110    continue
+      endif
+c aa
 c
       write(lfnout,6100)
  6100 format(/,' RESTART FILE INFORMATION',/)
diff --git a/src/stepper/stpr_gh_at.F b/src/stepper/stpr_gh_at.F
index 58ac147ca9..d67f495161 100644
--- a/src/stepper/stpr_gh_at.F
+++ b/src/stepper/stpr_gh_at.F
@@ -369,7 +369,8 @@ c
       endif
             if(.not. rtdb_get(rtdb,'task:gradient',MT_DBL,
      &          rank_hess,dbl_mb(k_gradm)))
-     &          call errquit('stpr_gen_hess_at: rtdb_get failed',38)
+     &          call errquit('stpr_gen_hess_at: rtdb_get failed',38,
+     R     RTDB_ERR)
             if(.not. rtdb_get(rtdb,'task:dipole',mt_dbl,
      &          3,mdipole)) dipole_okay = .false.
       endif
diff --git a/src/task/task_bsse.F b/src/task/task_bsse.F
index 6520eb8dd6..073eb140c8 100644
--- a/src/task/task_bsse.F
+++ b/src/task/task_bsse.F
@@ -660,6 +660,7 @@ c
       double precision c(3,mx_atm)
       double precision ctmp(3,mx_atm)
       logical allbq
+      integer lenb
 c
       logical bsse_rtdb_store
       external bsse_rtdb_store
@@ -687,14 +688,19 @@ c
 c
 c         initialize all centers as bqX
 c
-          tag_new(l) = 'bq' // tag_old(l)
-          q_new(l) = 0.0d0
+           lenb=inp_strlen(tag_old(l))
+           tag_new(l)= '  '
+           tag_new(l)(1:lenb+2) = 'bq' // tag_old(l)
+     T          (1:lenb)
+           if(lenb.lt.14) tag_new(l)(lenb+3:lenb+3)=' '
+           q_new(l) = 0.0d0
 c
           do k = 1, mon_atm(j)
 c
 c           only do bsse with atoms
 c
-            is_atm = geom_tag_to_element(tag_old(l),symbol,element,atn)
+             is_atm = geom_tag_to_element(tag_old(l),symbol,
+     E            element,atn)
             if ((.not. is_atm) .and. symbol.ne.'bq')
      $        call errquit('bsse_create_geom: not atom or bq',
      $                     0,GEOM_ERR)
@@ -715,7 +721,8 @@ c       Sort out the masses of the various centers
 c
         allbq=.true.
         do l = 1, natoms
-          is_atm = geom_tag_to_element(tag_new(l),symbol,element,atn)
+           is_atm = geom_tag_to_element(tag_new(l),
+     $          symbol,element,atn)
           if(symbol.ne.'bq') allbq=.false.
           if ((.not. is_atm) .and. symbol.ne.'bq')
      $       call errquit('bsse_create_geom: not atom or bq',
@@ -979,15 +986,12 @@ c-----------------------------------------------------------------------
 
         bsse_error = 0.0d0
 
-        i = 1
+        do j = 1, nmon,2
 
-        do j = 1, nmon
-
-          m_error(j) = mon_energy(i) - mon_energy(i+1)
+          m_error(j) = mon_energy(j) - mon_energy(j+1)
           bsse_error = bsse_error + m_error(j)
-          i= i + 2
 
-        enddo
+       enddo
 
       final_spr_energy = spr_energy + bsse_error    
 c
@@ -1102,8 +1106,6 @@ c
       integer rtdb              ![input]
 c
       integer j,i,l,k,n
-      integer n_cart
-      integer n_cartmon
       integer geom
 c
       character*255 vec_dbi, vec_dbo
@@ -1228,12 +1230,6 @@ c: evaluate gradient
      $  call 
      $  errquit('bsse_gradient: error calling task gradient spr',
      $   0,UNKNOWN_ERR)
-
-        if (mod(i,2).eq.0) then
-          n_cartmon=n_cart
-        else
-          n_cartmon=3*mon_atm(j)
-        endif
 c
 c: mix monomers grads with supermolecule grad
         if (mod(i,2).eq.0) then
@@ -1263,18 +1259,14 @@ c
 c
       enddo
 
-
 c-----------------------------------------------------------------------      
 c      Evaluate supermolecular energy free of BSSE
 c-----------------------------------------------------------------------      
 
       bsse_error = 0.0d0
 
-      i = 1
-
-      do j = 1, nmon
-        bsse_error = bsse_error +  mon_energy(i) - mon_energy(i+1)
-        i= i + 2     
+      do j = 1, nmon,2
+        bsse_error = bsse_error+(mon_energy(j) - mon_energy(j+1))
       enddo
 c
 
@@ -1605,13 +1597,10 @@ c
 c
       bsse_error = 0.0d0
 
-      i = 1
+      do j = 1, nmon,2
 
-      do j = 1, nmon
-
-        m_error(j) = mon_energy(i) - mon_energy(i+1)
+        m_error(j) = mon_energy(j) - mon_energy(j+1)
         bsse_error = bsse_error + m_error(j)
-        i= i + 2
 
       enddo
 c
diff --git a/src/task/task_energy.F b/src/task/task_energy.F
index f5560a47e0..932436bd3a 100644
--- a/src/task/task_energy.F
+++ b/src/task/task_energy.F
@@ -239,12 +239,14 @@ c     external oimp2
       external wfn1_task_energy
       logical xtb_energy
       external xtb_energy
+      logical dft_guesshfx,nwdft
+      external dft_guesshfx,nwdft
 c
       logical status
       double precision dipole(3)
       character*80 key, prefix
 c
-      logical dftmp2
+      logical dftmp2,dftguess
       integer which_mp2
 c
 #ifndef SKIP_ECCE
@@ -267,6 +269,11 @@ c     Actually do the deed
 c
       prefix = theory           ! Most common scenario
       if (theory .eq. 'scf') then
+         if(dft_guesshfx(rtdb)) then
+            if(.not.nwdft(rtdb)) call errquit
+     D           ('scfvecguess failed dft call',0,0)
+            call dft_sethfx_cleanup(rtdb)
+         endif
          status = scf(rtdb)
       else if (theory .eq. 'smd') then
          status = task_smd_energy(rtdb)
diff --git a/src/tce/ccsd/ccsd_kernels.F b/src/tce/ccsd/ccsd_kernels.F
index 1049215594..0fea703fa1 100644
--- a/src/tce/ccsd/ccsd_kernels.F
+++ b/src/tce/ccsd/ccsd_kernels.F
@@ -19,11 +19,12 @@
         do h1=1,h1d
         do h2=1,h2d
         do p5=1,p5d
-!dir$ simd
+!$omp simd
         do p6=1,p6d
          r2sub(h2,h1,p4,p3)=r2sub(h2,h1,p4,p3)
      &   + factor*t2sub(h2,h1,p6,p5)*v2sub(p6,p5,p4,p3)
         enddo
+!$omp end simd
         enddo
         enddo
         enddo
@@ -46,11 +47,12 @@
         do p5=1,p5d
 !dir$ loop count min(8), max(80), avg(32)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
         do p6=1,p6d
          r2sub(h2,h1,p4,p3)=r2sub(h2,h1,p4,p3)
      &   + factor*t2sub(h2,h1,p6,p5)*v2sub(p6,p5,p4,p3)
-        enddo
+      enddo
+!$omp end simd
         enddo
         enddo
         enddo
diff --git a/src/tce/ccsd_t/ccsd_t_kernels_omp.F b/src/tce/ccsd_t/ccsd_t_kernels_omp.F
index 3f059d2cd0..3f3395cb7e 100644
--- a/src/tce/ccsd_t/ccsd_t_kernels_omp.F
+++ b/src/tce/ccsd_t/ccsd_t_kernels_omp.F
@@ -23,7 +23,7 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 #ifdef USE_OPENMP
 !DIR$ IVDEP
 #endif
@@ -31,6 +31,7 @@ c
        triplesx(h3,h2,h1,p6,p5,p4)=triplesx(h3,h2,h1,p6,p5,p4)
      1   + t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -61,7 +62,7 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 #ifdef USE_OPENMP
 !DIR$ IVDEP
 #endif
@@ -69,6 +70,7 @@ c
        triplesx(h3,h1,h2,p6,p5,p4)=triplesx(h3,h1,h2,p6,p5,p4)
      1   - t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -103,7 +105,7 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 #ifdef USE_OPENMP
 !DIR$ IVDEP
 #endif
@@ -113,6 +115,7 @@ c
        triplesx(h1,h3,h2,p6,p5,p4)=triplesx(h1,h3,h2,p6,p5,p4)
      1   + t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -144,7 +147,7 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 #ifdef USE_OPENMP
 !DIR$ IVDEP
 #endif
@@ -152,6 +155,7 @@ c
        triplesx(h3,h2,h1,p6,p4,p5)=triplesx(h3,h2,h1,p6,p4,p5)
      1   - t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -183,7 +187,7 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 #ifdef USE_OPENMP
 !DIR$ IVDEP
 #endif
@@ -191,6 +195,7 @@ c
        triplesx(h3,h1,h2,p6,p4,p5)=triplesx(h3,h1,h2,p6,p4,p5)
      1   + t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -222,7 +227,7 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 #ifdef USE_OPENMP
 !DIR$ IVDEP
 #endif
@@ -230,6 +235,7 @@ c
        triplesx(h1,h3,h2,p6,p4,p5)=triplesx(h1,h3,h2,p6,p4,p5)
      1   - t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -261,7 +267,7 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 #ifdef USE_OPENMP
 !DIR$ IVDEP
 #endif
@@ -269,6 +275,7 @@ c
        triplesx(h3,h2,h1,p4,p6,p5)=triplesx(h3,h2,h1,p4,p6,p5)
      1   + t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -299,12 +306,13 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h3=1,h3d
        triplesx(h3,h1,h2,p4,p6,p5)=triplesx(h3,h1,h2,p4,p6,p5)
      1   - t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -335,12 +343,13 @@ c
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
 !dec$ vector always nontemporal
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h1=1,h1d
        triplesx(h1,h3,h2,p4,p6,p5)=triplesx(h1,h3,h2,p4,p6,p5)
      1   + t1sub(p4,h1)*v2sub(h3,h2,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -388,12 +397,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h3,h2,h1,p6,p5,p4)=triplesx(h3,h2,h1,p6,p5,p4)
      1  -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -440,12 +450,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h3,h1,h2,p6,p5,p4)=triplesx(h3,h1,h2,p6,p5,p4)
      1   + t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -492,12 +503,13 @@ c
       do h1=1,h1d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h1,h3,h2,p6,p5,p4)=triplesx(h1,h3,h2,p6,p5,p4)
      1  -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -549,12 +561,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h3,h2,h1,p5,p4,p6)=triplesx(h3,h2,h1,p5,p4,p6)
      1  -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -601,12 +614,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h3,h1,h2,p5,p4,p6)=triplesx(h3,h1,h2,p5,p4,p6)
      1   + t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -653,12 +667,13 @@ c
       do h1=1,h1d
 !dec$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h1,h3,h2,p5,p4,p6)=triplesx(h1,h3,h2,p5,p4,p6)
      1  -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -712,7 +727,7 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h3,h2,h1,p5,p6,p4)=triplesx(h3,h2,h1,p5,p6,p4)
@@ -722,6 +737,7 @@ c
      1   + t2sub(h7,p4,p5,h1)*v2sub(h3,h2,p6,h7)
 #endif
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -768,12 +784,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h3,h1,h2,p5,p6,p4)=triplesx(h3,h1,h2,p5,p6,p4)
      1  -t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -820,12 +837,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do h7=1,h7d
        triplesx(h1,h3,h2,p5,p6,p4)=triplesx(h1,h3,h2,p5,p6,p4)
      1   + t2sub(h7,p4,p5,h1)*v2tmp(h7,h3,h2,p6)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -857,12 +875,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h3,h2,h1,p6,p5,p4)=triplesx(h3,h2,h1,p6,p5,p4)
      1  -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -894,12 +913,13 @@ c
       do h2=1,h2d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h2,h1,h3,p6,p5,p4)=triplesx(h2,h1,h3,p6,p5,p4)
      1  -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -931,12 +951,13 @@ c
       do h2=1,h2d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h2,h3,h1,p6,p5,p4)=triplesx(h2,h3,h1,p6,p5,p4)
      1   + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -968,12 +989,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h3,h2,h1,p6,p4,p5)=triplesx(h3,h2,h1,p6,p4,p5)
      1   + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -1005,12 +1027,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h2,h1,h3,p6,p4,p5)=triplesx(h2,h1,h3,p6,p4,p5)
      1   + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -1042,12 +1065,13 @@ c
       do h2=1,h2d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h2,h3,h1,p6,p4,p5)=triplesx(h2,h3,h1,p6,p4,p5)
      1  -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -1079,12 +1103,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h3,h2,h1,p4,p6,p5)=triplesx(h3,h2,h1,p4,p6,p5)
      1  -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -1117,12 +1142,13 @@ c
       do h2=1,h2d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h2,h1,h3,p4,p6,p5)=triplesx(h2,h1,h3,p4,p6,p5)
      1  -t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
@@ -1154,12 +1180,13 @@ c
       do h3=1,h3d
 !!!dir$ loop count min(8)
 !dec$ unroll_and_jam = 8
-!dir$ simd
+!$omp simd
 !DIR$ IVDEP
       do p7=1,p7d
        triplesx(h2,h3,h1,p4,p6,p5)=triplesx(h2,h3,h1,p4,p6,p5)
      1   + t2sub(p7,p4,h1,h2)*v2sub(p7,h3,p6,p5)
       enddo
+!$omp end simd
       enddo
       enddo
       enddo
diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile
index e472a0fca5..2ee55a2972 100644
--- a/src/tce/ducc/GNUmakefile
+++ b/src/tce/ducc/GNUmakefile
@@ -1,12 +1,6 @@
 #$Id$
 
 OBJ_OPTIMIZE =  map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o
-include ../../config/makefile.h
-
-ifeq ($(_FC),ifort)
-FOPTIMIZE = -O3 -ip -unroll
-endif
-
 LIB_INCLUDES = -I../include
 
 LIBRARY = libtce.a
@@ -18,16 +12,15 @@ LIB_DEFINES = -DDEBUG_PRINT
 ifdef OPTIMIZE_DUCC
 LIB_DEFINES += -DOPTIMIZE_DUCC
 endif
-#
-# Possible #defines
-#
-#              -DDEBUG_PRINT          /* Debug printing routines */
-#	       -DNOCOMMS              /* Turn off ALL communication calls */
-#              -DBLOCK_TRANSF         /* Use block-transfer for comms calls */
-#              -DOLD_AOBLOCK          /* Recover original AO blocking scheme */
-#
-
-HEADERS = 
 
+include ../../config/makefile.h
 include ../../config/makelib.h
 
+V=1
+
+ifeq ($(FC),ifx)
+#fix for hhhh.F segv crash with ifx 2023.2.0
+FOPTIMIZE = -O1
+endif
+
+
diff --git a/src/tce/ducc/hhhh.F b/src/tce/ducc/hhhh.F
index c437e28a05..21e5662b75 100644
--- a/src/tce/ducc/hhhh.F
+++ b/src/tce/ducc/hhhh.F
@@ -170,6 +170,9 @@ c      Commutator = 2, PT Order = 2
         INTERMOOOO(m,l,i,j) = INTERMOOOO(m,l,i,j) -
      &          (1.0/4.0)*T2(m,l,e,f)*T2(i,j,e,f)
         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+#ifndef OPTIMIZE_DUCC
+CDIR$ NOPREFETCH
+#endif
         DO  i  = 1, NOS
         DO  j  = 1, NOS
         DO  k  = 1, NOS
@@ -2739,6 +2742,9 @@ c      Commutator = 3, PT Order = 5
      &  INTERMOOVO(m,l,f,i)*T1(j,f)
         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
         DEALLOCATE(INTERMOOVO)
+#ifndef OPTIMIZE_DUCC
+CDIR$ NOPREFETCH
+#endif
         DO  i  = 1, NOS
         DO  j  = 1, NOS
         DO  k  = 1, NOS
diff --git a/src/tce/tce_input.F b/src/tce/tce_input.F
index 87edd6d46b..b427b2fbb2 100644
--- a/src/tce/tce_input.F
+++ b/src/tce/tce_input.F
@@ -1136,12 +1136,17 @@
 !      TCE_CUDA Number of CUDA devices per node
 !
       else if (inp_compare(.false.,test,'cuda')) then
+#if defined(TCE_CUDA) || defined(TCE_HIP)
         if (.not.inp_i(icuda))
      1    call errquit('tce_input: no icuda',0,INPUT_ERR)
         if (.not.rtdb_put(rtdb,'tce:cuda',mt_int,1,icuda))
      1    call errquit('tce_input: failed writing to rtdb',0,
      2    RTDB_ERR)
 
+#else
+        call errquit('cuda option needs TCE_CUDA compiled code',
+     A       0, INPUT_ERR)
+#endif
 !
 !     MAXITER (the maximum number of Davidson iterations)
 !
diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
index edb2ad6a73..e02e0ce4ec 100644
--- a/src/tools/GNUmakefile
+++ b/src/tools/GNUmakefile
@@ -318,14 +318,14 @@ endif # SOCKETS
 ifdef USE_MPI
 
     MPI_COMBINED =
-    ifneq ($(MPI_INCLUDE),)
-        MPI_COMBINED += $(patsubst -I-I%,-I%,-I${MPI_INCLUDE})
+    ifneq ($(NWMPI_INCLUDE),)
+        MPI_COMBINED += $(patsubst -I-I%,-I%,-I${NWMPI_INCLUDE})
     endif
-    ifneq ($(MPI_LIB),)
-        MPI_COMBINED += $(patsubst -L-L%,-L%,-L${MPI_LIB})
+    ifneq ($(NWMPI_LIB),)
+        MPI_COMBINED += $(patsubst -L-L%,-L%,-L${NWMPI_LIB})
     endif
-    ifneq ($(LIBMPI),)
-        MPI_COMBINED += $(LIBMPI)
+    ifneq ($(NWLIBMPI),)
+        MPI_COMBINED += $(NWLIBMPI)
         ifeq ($(ARMCI_NETWORK),ARMCI)
            MPI_COMBINED += -lpthread
         endif
@@ -676,6 +676,12 @@ ifeq ($(FC),$(findstring $(FC),scorep scorep-wrapper scorep-gfortran scorep-mpif
 #fix for configure or cmake
      MAYBE_HOST += SCOREP_WRAPPER=OFF
 endif
+ifneq ($(V),1)
+     MAYBE_HOST += -q --enable-silent-rules
+     ifneq ($(GOTFREEBSD),1)
+        MAKE= make V=0
+     endif
+endif
 BUILDDIR = build
 INSTALLDIR = install
 CONFIGURE_PATH = ../$(GA_DIR)/configure
@@ -721,6 +727,9 @@ $(BUILDDIR)/config.status: $(GA_DIR)/configure $(STAMP_FC) $(STAMP_CC) $(STAMP_D
 	@echo '*** Configuring Parallel Tools ****'
 	@echo ''
 	@(test -d $(BUILDDIR)) || mkdir $(BUILDDIR);
+	@echo ' '
+	@if [ "$V" != "1" ]; then echo '*** autoconf output redirected to config.log ****' ; echo '*** type make V=1 to get verbose output ***'; fi
+	@echo ' '
 	@(cd $(BUILDDIR) && echo $(CONFIGURE_PATH) $(CONFIGURE_ARGS) && $(CONFIGURE_PATH) $(CONFIGURE_ARGS)) || exit 1
 $(GA_DIR)/Makefile.in:
 	@echo "No Global Arrays found: Attempting running ./get-tools"
diff --git a/src/tools/gamalloc_patch.sh b/src/tools/gamalloc_patch.sh
new file mode 100755
index 0000000000..51125dac6b
--- /dev/null
+++ b/src/tools/gamalloc_patch.sh
@@ -0,0 +1,41 @@
+#!/usr/bin/env bash
+rm -f gamalloc.patch
+cat > gamalloc.patch <<EOF
+--- $1/global/src/ga_malloc.c
++++ $1/global/src/ga_malloc.c
+@@ -8,7 +8,7 @@
+ #include "globalp.h"
+ #include "ga-papi.h"
+ #include "ga-wapi.h"
+-#define GA_MAXMEM_AVAIL ( ( (long)1 << (8*sizeof(Integer)-2) ) -1)
++#define GA_MAXMEM_AVAIL ( ( (size_t)1 << (8*sizeof(Integer)-2) ) -1)
+ #define CHECK           0
+ #define ALIGNMENT       sizeof(DoubleComplex)
+ 
+@@ -28,7 +28,7 @@
+ void* ga_malloc(Integer nelem, int type, char *name)
+ {
+     void *ptr;  
+-    unsigned long addr;
++    size_t addr;
+     Integer handle, adjust=0, bytes, item_size=GAsizeofM(pnga_type_f2c(type));
+     Integer extra;
+ 
+@@ -45,11 +45,11 @@
+     if(ga_usesMA) { /* Uses Memory Allocator (MA) */
+        if(MA_push_stack(type,nelem,name,&handle))  MA_get_pointer(handle,&ptr);
+        else pnga_error("ga_malloc: MA_push_stack failed",0);
+-       addr = (unsigned long)ptr;
++       addr = (size_t)ptr;
+     }
+     else { /* else, using external memory allocator */
+        bytes = nelem*item_size;
+-       addr  = (unsigned long)(*ga_ext_alloc)(
++       addr  = (size_t)(*ga_ext_alloc)(
+                (size_t)bytes, (int)item_size, name);
+     }
+ 
+
+EOF
+patch -p0 -s -N < gamalloc.patch
+echo gamalloc.patch applied
diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
index 41e82d5f9b..61f60d369c 100755
--- a/src/tools/get-tools-github
+++ b/src/tools/get-tools-github
@@ -93,8 +93,8 @@ then
     if [ ! -f ga-"$GA_RELEASE_NO".tar.gz ]; then
 	if test "x$TAR_URL" = x
 	then
-#	TAR_URL=https://github.com/GlobalArrays/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
-	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
+	TAR_URL=https://github.com/GlobalArrays/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
+#	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
 #	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-5.8.2.v3.tar.gz
 #         TAR_URL=https://github.com/GlobalArrays/ga/archive/refs/tags/v"$GA_RELEASE_NO".tar.gz
 	 #         https://github.com/edoapra/ga/releases/download/v5.7.2/ga-5.7.2.tar.gz
@@ -200,6 +200,15 @@ if [[  -z "${CC}" ]]; then
     CC=cc
 fi
 GOTMINGW64=` $CC -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21 `
+if [[ -d "ga-5.8.2" ]]; then
+    if [[ ! -f "ga-5.8.2/patched581" ]]; then
+	./gamalloc_patch.sh $GA_DIR
+	./peigstubs_patch.sh $GA_DIR
+	./mpipr-too-many_patch.sh $GA_DIR
+	echo patched
+	touch ga-5.8.2/patched581
+    fi
+fi
 #if [ ! -z "$GOTMINGW64" ]
 #then
 #echo "CC" $CC
@@ -208,19 +217,6 @@ GOTMINGW64=` $CC -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21 `
 #./msmpi_patch.sh $GA_DIR
 #./mingw64_patch.sh $GA_DIR
 #fi
-#if [[ -d "ga-5.8.2" ]]; then
-#    if [[ ! -f "ga-5.8.2/patched581" ]]; then
-#	./strdup_patch.sh $GA_DIR
-#	./nodelist_patch.sh $GA_DIR
-#	./nompif_patch.sh $GA_DIR
-#	./ptstride_patch.sh $GA_DIR
-#	./pt.sh $GA_DIR
-#	patch -p0 -s -N < ./fujitsu.patch
-#	patch -p0 -s -N < ./dra_f2c.patch
-#	echo patched
-#	touch ga-5.8.2/patched581
-#    fi
-#fi
 
 #patch -p0 -s -N < ./scala1.patch
 if test -e $GA_DIR/configure
diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs
index d2ea4e3e36..afe350e630 100755
--- a/src/tools/guess-mpidefs
+++ b/src/tools/guess-mpidefs
@@ -71,7 +71,7 @@ function get_mpi_include ()
    fi
    outlist=""
    for word in ${inlist} ; do
-      len=`echo "${word}" | grep -o "^\-I" | wc -c`
+      len=`echo "${word}" | grep -o "^-I" 2>/dev/null | wc -c`
       if [ ${len} -ge 3 ] ; then
         outlist="${outlist} ${word}"
       fi
@@ -112,7 +112,7 @@ function get_mpi_link ()
    fi
    outlist=""
    for word in ${inlist} ; do
-      len=`echo "${word}" | grep -o "^\-L" | wc -c`
+      len=`echo "${word}" | grep -o "^-L" | wc -c`
       if [ ${len} -ge 3 ] ; then
         outlist="${outlist} ${word}"
       fi
@@ -153,11 +153,17 @@ function get_mpi_lib ()
    fi
    outlist=""
    for word in ${inlist} ; do
-      len=`echo "${word}" | grep -o "^\-l" | wc -c`
+      len=`echo "${word}" | grep -o "^-l" | wc -c`
       if [ ${len} -ge 3 ] ; then
         outlist="${outlist} ${word}"
       fi
    done
+   # homebrew hwloc
+   if command -v pkg-config >& /dev/null ; then
+    if pkg-config --exists hwloc; then
+	outlist="${outlist} $(pkg-config --libs-only-L hwloc 2> /dev/null) -lhwloc"
+    fi
+   fi
    echo ${outlist}
 }
 function get_mpi_fortran ()
diff --git a/src/tools/mpipr-too-many_patch.sh b/src/tools/mpipr-too-many_patch.sh
new file mode 100755
index 0000000000..6920c1625e
--- /dev/null
+++ b/src/tools/mpipr-too-many_patch.sh
@@ -0,0 +1,64 @@
+#!/usr/bin/env bash
+rm -f mpipr-too-many.patch
+cat > mpipr-too-many.patch <<EOF
+--- $1/comex/src-mpi-pr/comex.c.org	2023-07-12 19:10:15.711084258 -0700
++++ $1/comex/src-mpi-pr/comex.c	2023-07-12 19:10:21.851117110 -0700
+@@ -51,7 +51,7 @@
+ 
+ #define XSTR(x) #x
+ #define STR(x) XSTR(x)
+-
++#define MIN(a, b) (((b) < (a)) ? (b) : (a))
+ /* data structures */
+ 
+ typedef enum {
+@@ -358,6 +358,8 @@
+ static int devshm_initialized = 0;
+ static long devshm_fs_left = 0;
+ static long devshm_fs_initial = 0;
++static long counter_open_fds = 0;
++STATIC void count_open_fds(void);
+ 
+ int comex_init()
+ {
+@@ -4746,6 +4748,7 @@
+ 
+     /* set the size of my shared memory object */
+     check_devshm(fd, size);
++    count_open_fds();
+     retval = ftruncate(fd, size);
+     if (-1 == retval) {
+         perror("_shm_create: ftruncate");
+@@ -7248,3 +7251,29 @@
+ #endif
+ #endif
+ }
++
++STATIC void count_open_fds(void) {
++#ifdef __linux__
++  /* check only every 100 ops && rank == 1 */
++  counter_open_fds += 1;
++  if (counter_open_fds % 100 == 0 && g_state.rank == MIN(1,g_state.node_size)) {
++    FILE *f = fopen("/proc/sys/fs/file-nr", "r");
++
++    long nfiles, unused, maxfiles;
++    fscanf(f, "%ld %ld %ld", &nfiles, &unused, &maxfiles);
++#ifdef DEBUGSHM
++    if(nfiles % 1000 == 0) fprintf(stderr," %d: no. open files = %ld maxfiles = %ld\n", g_state.rank, nfiles, maxfiles);
++#endif
++    if(nfiles > (maxfiles/100)*80) {
++      printf(" %d: running out of files; files = %ld  maxfiles = %ld \n", g_state.rank, nfiles, maxfiles);
++#if PAUSE_ON_ERROR
++      fprintf(stderr,"%d(%d): too many open files\n",
++	      g_state.rank,  getpid());
++      pause();
++#endif
++      comex_error("count_open_fds: too many open files", -1);
++  }
++    fclose(f);
++  }
++#endif
++}
+EOF
+patch -p0 -s -N < ./mpipr-too-many.patch
+echo mpipr-too-many.patch applied
diff --git a/src/tools/peigstubs_patch.sh b/src/tools/peigstubs_patch.sh
new file mode 100755
index 0000000000..13251e50bd
--- /dev/null
+++ b/src/tools/peigstubs_patch.sh
@@ -0,0 +1,22 @@
+#!/usr/bin/env bash
+rm -f peigstubs.patch
+cat > peigstubs.patch <<EOF
+--- $1/global/src/peigstubs.c
++++ $1/global/src/peigstubs.c
+@@ -11,9 +11,9 @@
+ #       define gai_diag_       F77_FUNC_(gai_diag,GAI_DIAG)
+ #       define gai_diag_std_   F77_FUNC_(gai_diag_std,GAI_DIAG_STD)
+ #       define gai_diag_reuse_ F77_FUNC_(gai_diag_reuse,GAI_DIAG_REUSE)
+-extern gai_diag_(Integer*,Integer*,Integer*,DoublePrecision*);
+-extern gai_diag_std_(Integer*,Integer*,DoublePrecision*);
+-extern gai_diag_reuse_(Integer*,Integer*,Integer*,Integer*,DoublePrecision*);
++extern void gai_diag_(Integer*,Integer*,Integer*,DoublePrecision*);
++extern void gai_diag_std_(Integer*,Integer*,DoublePrecision*);
++extern void gai_diag_reuse_(Integer*,Integer*,Integer*,Integer*,DoublePrecision*);
+ #   else
+ #   endif
+ #else
+EOF
+patch -p0 -s -N < peigstubs.patch
+echo strdup.patch applied
+
diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile
index 09989d6239..db17f3900f 100644
--- a/src/util/GNUmakefile
+++ b/src/util/GNUmakefile
@@ -148,10 +148,7 @@ endif
 ifneq ($(OLD_GA),)
   EXTRA_OBJ += ga_zgop.o
 endif
-#LIB_DEFINES += -I$(MPI_INCLUDE)
-ifneq ($(MPI_INCLUDE),)
-   LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-endif
+
 
 ifdef USE_VTUNE
   EXTRA_OBJ += vtune_bind.o vtune.o
diff --git a/src/util/util_file_name.F b/src/util/util_file_name.F
index e803a00b93..e1271a8d48 100644
--- a/src/util/util_file_name.F
+++ b/src/util/util_file_name.F
@@ -816,7 +816,7 @@ c
       character*(nw_max_path_len) mine
       integer nuse
       integer avail0,avail1
-      integer fd
+      integer fd,fd_in
       character*8 fstype
       integer l1megabyte,i_k,l_k,nuse_fail,nattpt,
      ,     availmax
@@ -847,11 +847,14 @@ c
 #else
       call util_getppn(ppn)
       io_node=mod(me,ppn).eq.0
+      call ga_sync()
       if(io_node) then
          call util_file_name('junk',.true.,.true.,mine)
          ierr=eaf_delete(mine)
          ierr=eaf_open(mine, eaf_rw, fd)
+         call util_fsync(mine)
          ierr = eaf_stat(mine, avail0, fstype)
+c         write(6,*) ga_nodeid(), 'avail0 ',avail0
          if(avail0.gt.fiftytb) toolarge=1
       else
          ierr=0
@@ -881,7 +884,9 @@ c
       call ga_sync()
       nuse_fail=0
       if(io_node) then
+         call util_fsync(mine)
          ierr = eaf_stat(mine, avail1, fstype)
+c         write(6,*) ga_nodeid(), 'avail1 ',avail1
          if (ierr .ne. 0) call errquit(
      U        'util_scratch_avail: eaf_stat',ierr,DISK_ERR)
          ierr=eaf_delete(mine)
@@ -1161,3 +1166,31 @@ c      scratch_dir, parallel
      A     cphf_str2(1:inp_strlen(cphf_str2))
       return
       end
+      subroutine util_fsync(fname)
+      implicit none
+      character*(*),intent(in) :: fname
+c
+      integer iunit
+      integer*4 fd_in,code
+      integer ga_nodeid
+      external ga_nodeid
+c
+      interface
+         function fsync (fd) bind(c,name="fsync")
+         use iso_c_binding, only: c_int
+         integer(c_int), value :: fd
+         integer(c_int) :: fsync
+         end function fsync
+      end interface
+      iunit=10
+      open (iunit,file=fname)
+      call util_flush(iunit)
+#if defined(GFORTRAN) && !defined(USE_FLANG) && !defined(__llvm__) && !defined(___PGLLVM__)
+      fd_in=fnum(iunit)
+c     Flush and sync
+      code=fsync(fd_in)
+      if(code.ne.0) call
+     c     errquit("Error calling FSYNC",ga_nodeid(),0)
+#endif
+      return
+      end
diff --git a/src/util/util_mirror.F b/src/util/util_mirror.F
index ab08217e61..5577c5eefc 100644
--- a/src/util/util_mirror.F
+++ b/src/util/util_mirror.F
@@ -136,3 +136,41 @@ c
       call util_mirrstop(g_densdis)
       return
       end
+      integer function util_mirrmem(nmat,g_a)
+      implicit none
+#include "global.fh"
+#include "mafdecls.fh"
+      integer g_a(*)
+      integer nmat
+c
+      integer ppn
+      integer nbytes,i,imat
+      integer maxdim
+      parameter(maxdim=10)
+      integer type, dims(maxdim),ndim
+      util_mirrmem=0
+      call util_getppn(ppn)
+      do imat=1,nmat
+         call nga_inquire(g_a(imat), type, ndim, dims)
+      if(ndim.gt.maxdim) call errquit(
+     Q     ' mirrmem: increase maxdim  to ',ndim,0)
+#if 1
+      if(ga_nodeid().eq.0) then
+         write(0,123) ga_nodeid(), ' ndim ',ndim,' dims ',
+     D        (dims(i),i=1,ndim)
+      endif
+ 123     format(I2,A,I2,A,3I4)
+#endif
+         nbytes=1
+         do i=1,ndim
+            nbytes=nbytes*dims(i)
+         enddo
+         nbytes=ma_sizeof(mt_dbl,1,mt_byte)*nbytes
+         util_mirrmem=util_mirrmem+nbytes
+      enddo
+      if(ga_nnodes().ne.1) then
+c     divide by ppn & round it by 30%
+         util_mirrmem=(util_mirrmem*130)/(ppn*100)
+      endif
+      return
+      end
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 6d2d6d3372..ea16604d52 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -1,4 +1,9 @@
 #!/usr/bin/env bash
+if [[ -z "$APPTAINER_NAME" ]] || [[ -z "$SINGULARITY_NAME" ]] ; then
+    MYSUDO=sudo
+else
+    MYSUDO=" "
+fi
 if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
     TRAVIS_BUILD_DIR=$(pwd)
 fi
@@ -16,6 +21,9 @@ fi
 if test -f "/usr/lib/centos-release"; then
     dist="centos"
 fi
+if [[ $(grep -c fedora /etc/os-release) > 0 ]]; then
+    dist="fedora"
+fi
 echo dist is "$dist"
 if [ -z "$DISTR" ] ; then
     DISTR=$dist
@@ -26,6 +34,13 @@ echo DISTR is "$DISTR"
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
      HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" python3 gsed grep automake autoconf ||true
+     if [[ "$FC" != "gfortran" ]]; then
+	 #install non default gfortran, ie gfortran-9
+	 #get version
+	 mygccver=$(echo "$FC"|cut -d - -f 2)
+	 echo mygccver is "$mygccver"
+	 HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc@"$mygccver" || true
+     fi
      #hack to fix Github actions mpif90
      gccver=`brew list --versions gcc| head -1 |cut -c 5-`
      echo brew gccver is $gccver
@@ -43,28 +58,28 @@ echo DISTR is "$DISTR"
 	 else
 	mkdir -p ~/mntdmg $IONEAPI_ROOT || true
 	cd ~/Downloads
-	dir_base="18675"
-	dir_hpc="18681"
-	base="m_BaseKit_p_2022.2.0.226"
-	hpc="m_HPCKit_p_2022.2.0.158"
-	curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg
-	curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg
+	dir_base="cd013e6c-49c4-488b-8b86-25df6693a9b7"
+	dir_hpc="edb4dc2f-266f-47f2-8d56-21bc7764e119"
+	base="m_BaseKit_p_2023.2.0.49398"
+	hpc="m_HPCKit_p_2023.2.0.49443"
+	curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".dmg
+	curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".dmg
 	echo "installing BaseKit"
 	hdiutil attach "$base".dmg  -mountpoint ~/mntdmg -nobrowse
-	sudo  ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh  -c -s --action install  \
+	$MYSUDO  ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh  -c -s --action install  \
         --components intel.oneapi.mac.mkl.devel  --install-dir $IONEAPI_ROOT --eula accept
 	hdiutil detach ~/mntdmg
         #fix slow ifort https://community.intel.com/t5/Intel-oneAPI-HPC-Toolkit/slow-execution-of-ifort-icpc-on-MacOSX-catalina/m-p/1203190
 	#
 	echo "installing HPCKit"
 	hdiutil attach "$hpc".dmg  -mountpoint ~/mntdmg -nobrowse
-	sudo  ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s  --eula accept \
+	$MYSUDO  ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s  --eula accept \
 	     --action install --components default --install-dir $IONEAPI_ROOT
 	hdiutil detach ~/mntdmg
 	$TRAVIS_BUILD_DIR/travis/fix_xcodebuild.sh
-	sudo cp xcodebuild "$IONEAPI_ROOT"/compiler/latest/mac/bin/intel64/.
+	$MYSUDO cp xcodebuild "$IONEAPI_ROOT"/compiler/latest/mac/bin/intel64/.
 	ls -lrta $IONEAPI_ROOT ||true
-	sudo rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \
+	$MYSUDO rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \
 	     "$IONEAPI_ROOT"/ipp "$IONEAPI_ROOT"/conda_channel 	"$IONEAPI_ROOT"/dnnl \
 	     "$IONEAPI_ROOT"/installer "$IONEAPI_ROOT"/vtune_profiler "$IONEAPI_ROOT"/tbb || true
 	fi
@@ -87,138 +102,194 @@ echo DISTR is "$DISTR"
 #      HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack
 #  fi
 fi
- if [[ "$os" == "Linux" ]]; then
-     if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then
-	 rpminst=dnf
-	 if [[ "$DISTR" == "centos" ]] ; then
-	     rpminst=yum
-	 fi
-	 sudo $rpminst udate;  sudo $rpminst -y install perl perl python3-devel time patch openblas-serial64 openmpi-devel cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync
-	 #	 module load mpi
-	 if [[ "$MPI_IMPL" == "openmpi" ]]; then
-	     sudo $rpminst -y install  openmpi-devel
-	 else
-	     echo ready only for openmpi
-	     exit 1
-	 fi
-	 export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH
-	 export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH
-	 which mpif90
-	 mpif90 -show
-     else
-    if [[ "$MPI_IMPL" == "openmpi" ]]; then
-	mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
-    fi
-    if [[ "$MPI_IMPL" == "mpich" ]]; then
-        mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev"
-    fi
-    if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
-	export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
-        rm -f l_Base*sh l_HP*sh
-        tries=0 ; until [ "$tries" -ge 10 ] ; do \
-	dir_base="18673"
-	dir_hpc="18679"
-	base="l_BaseKit_p_2022.2.0.262"
-	hpc="l_HPCKit_p_2022.2.0.191"
-        wget https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \
-        && wget https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \
-	    && break ;\
-            tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
+if [[ "$os" == "Linux" ]]; then
+    if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then
+	env
+	rpminst=dnf
+	if [[ "$DISTR" == "centos" ]] ; then
+	    rpminst=yum
+	fi
+	if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then
+	    $MYSUDO $rpminst update;  $MYSUDO $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync
+	    $MYSUDO $rpminst -y install openblas-serial64 || true
+	    #	 module load mpi
+	    if [[ "$MPI_IMPL" == "openmpi" ]]; then
+		$MYSUDO $rpminst -y install  openmpi-devel
+            elif [[ "$MPI_IMPL" == "mpich" ]]; then
+		$MYSUDO $rpminst -y install mpich  mpich-devel
+	    else
+		echo ready only for openmpi
+		exit 1
+	    fi
+	fi
+	export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH
+	export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH
+	which mpif90
+	mpif90 -show
+    else
+	if [[ "$MPI_IMPL" == "openmpi" ]]; then
+	    mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
+	fi
+	if [[ "$MPI_IMPL" == "mpich" ]]; then
+            mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev"
+	fi
+	if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
+	    export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
+	    export TERM=dumb
+            rm -f l_Base*sh l_HP*sh
+	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
+			  dir_base="992857b9-624c-45de-9701-f6445d845359"
+			  dir_hpc="0722521a-34b5-4c41-af3f-d5d14e88248d"
+			  base="l_BaseKit_p_2023.2.0.49397"
+			  hpc="l_HPCKit_p_2023.2.0.49440"
+			  wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \
+			      && wget -nv  https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \
+			      && break ;\
+			      tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
 
-	if [[ "$MPI_IMPL" == "intel" ]]; then
-            mpi_bin="  " ; mpi_libdev=" " scalapack_libdev=" "
+	    if [[ "$MPI_IMPL" == "intel" ]]; then
+		mpi_bin="  " ; mpi_libdev=" " scalapack_libdev=" "
+	    fi
+	fi
+	if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then
+	    $MYSUDO apt-get update
+	    $MYSUDO apt-get -y install software-properties-common
+	    $MYSUDO add-apt-repository universe && $MYSUDO apt-get update
+	    if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then
+		$MYSUDO  add-apt-repository -y ppa:ubuntu-toolchain-r/test 
+		pkg_extra+="gcc-11 gfortran-11 g++-11"
+	    fi
+	    if [[ "$USE_LIBXC" == "-1" ]]; then
+		pkg_extra+=" libxc-dev"
+	    fi
+	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra
+            tries=0 ; until [ "$tries" -ge 10 ] ; do \
+			  $MYSUDO apt-get -y install gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
+			      && break ;\
+			  tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
+
+	fi
+	if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
+#            sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT   --eula accept
+#            sh ./"$hpc".sh -a -c -s --action remove --install-dir  $IONEAPI_ROOT  --eula accept
+	    
+            sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT  --eula accept
+	    if [[ "$?" != 0 ]]; then
+		df -h
+		echo "base kit install failed: exit code " "${?}"
+		exit 1
+	    fi
+	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/ia32
+	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl*
+	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_*
+	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_*
+	    intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro"
+	    if [[ "$MPI_IMPL" == "intel" ]]; then
+		intel_components+=":intel.oneapi.lin.mpi.devel"
+	    fi
+            sh ./"$hpc".sh -a -c -s --action install \
+               --components  "$intel_components"  \
+               --install-dir $IONEAPI_ROOT     --eula accept
+	    if [[ "$?" != 0 ]]; then
+		df -h
+		echo "hpc kit install failed: exit code " "${?}"
+		exit 1
+	    fi
+	    rm  -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga
+	    rm -f ./"$hpc".sh ./"$base".sh
+#Critical updates for 2023.2
+	    wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh
+	    sh l_fortran-compiler_p_2023.2.1.8.sh -a -c -s --action install --install-dir $IONEAPI_ROOT  --components intel.oneapi.lin.ifort-compiler  --eula accept
+	    wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh
+	    sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s  --install-dir $IONEAPI_ROOT  --eula accept
+	    if [[ "$?" != 0 ]]; then
+		echo "apt-get install failed: exit code " "${?}"
+		exit 1
+	    fi
+	    rm -f l_*comp*sh || true
+	    rm  -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga || true
+            source "$IONEAPI_ROOT"/setvars.sh || true
+	    export I_MPI_F90="$FC"
+	    "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi
+	    icc -V
+
+	fi
+	if [[ "$FC" == "flang" ]]; then
+	    if [[ "USE_AOMP" == "Y" ]]; then
+		aomp_major=16
+		aomp_minor=0-3
+		wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
+		$MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
+		export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
+		export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
+		ls -lrt /usr/lib | grep aomp ||true
+	    else
+		aocc_version=4.0.0
+		aocc_dir=aocc-compiler-${aocc_version}
+#		curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
+		tries=0 ; until [ "$tries" -ge 10 ] ; do \
+                curl -sS -LJO https://download.amd.com/developer/eula/aocc-compiler/${aocc_dir}.tar \
+                && break ; \
+                tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
+		tar xf ${aocc_dir}.tar
+		./${aocc_dir}/install.sh
+		source setenv_AOCC.sh
+		pwd
+	    fi
+	    flang -v
+	    which flang
+	fi
+	if [[ "$FC" == "amdflang" ]]; then
+	    $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata
+	    rocm_version=5.4.3
+	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
+	    wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  $MYSUDO apt-key add - \
+		&& break ; \
+	    tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ; done
+	    echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | $MYSUDO tee /etc/apt/sources.list.d/rocm.list
+	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
+	    $MYSUDO apt-get  update -y && $MYSUDO apt-get -y install rocm-llvm openmp-extras \
+            && break ; \
+	    tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ; done
+	    export PATH=/opt/rocm/bin:$PATH
+	    export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
+	    amdflang -v ; if [[ $? != 0 ]]; then echo "amdflang install failed"; exit 1; fi
+	    amdclang -v
+	fi
+	if [[ "$FC" == "nvfortran" ]]; then
+	    $MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
+	    nv_major=23
+	    nv_minor=7
+	    nverdot="$nv_major"."$nv_minor"
+	    nverdash="$nv_major"-"$nv_minor"
+	    arch_dpkg=`dpkg --print-architecture`
+	    curl https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK | sudo gpg --yes --dearmor -o /usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg
+            echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list
+	    echo '*** added hpc-sdk source to /etc/aps ***'
+	    ls -lrt /etc/apt/sources.list.d/ || true
+	    ls -lrt	/etc/apt/sources.list.d/nvhpc.list || true
+	    $MYSUDO cat /etc/apt/sources.list.d/nvhpc.list || true
+	    $MYSUDO apt-get update -y
+	    apt-cache search nvhpc
+	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
+            $MYSUDO apt-get install -y nvhpc-"$nverdash" \
+            && break ; \
+            tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
+	    export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
+	    export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
+	    $MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
+	    #clean stuff we do not use
+	    $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/profilers
+	    $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs
+	    $MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/math_libs
+	    export FC=nvfortran
+	    export CC=gcc
+	    nvfortran -V ;if [[ $? != 0 ]]; then echo "nvfortran install failed"; exit 1; fi
+	    which nvfortran
 	fi
     fi
-    if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then
-    sudo apt-get update
-    sudo apt-get -y install software-properties-common
-    sudo add-apt-repository universe && sudo apt-get update
-#    sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev"  make perl  libopenblas-dev python3 rsync
-    sudo apt-get -y install gfortran python3-dev make "$mpi_libdev" "$mpi_bin"  make perl  python3 rsync
+    # check for mpif90 command and exit if not present
+    if [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi
     echo "mpif90 -show output is " `mpif90 -show` || true
     echo "which mpif90 output is " `which mpif90` ||  true
-    if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then
-	sudo  add-apt-repository -y ppa:ubuntu-toolchain-r/test 
-        sudo  apt-get -y install gcc-11 gfortran-11 g++-11
-    fi
-    fi
-    if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
-        sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT   --eula accept
-        sh ./"$hpc".sh -a -c -s --action remove --install-dir  $IONEAPI_ROOT  --eula accept
-
-        sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT  --eula accept
-	intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro"
-	if [[ "$MPI_IMPL" == "intel" ]]; then
-	    intel_components+=":intel.oneapi.lin.mpi.devel"
-	fi
-        sh ./"$hpc".sh -a -c -s --action install \
-        --components  "$intel_components"  \
-         --install-dir $IONEAPI_ROOT     --eula accept
-	if [[ "$?" != 0 ]]; then
-	    echo "apt-get install failed: exit code " "${?}"
-	    exit 1
-	fi
-        source "$IONEAPI_ROOT"/setvars.sh || true
-	export I_MPI_F90="$FC"
-	"$FC" -V
-	icc -V
-
-    fi
-    if [[ "$FC" == "flang" ]]; then
-	if [[ "USE_AOMP" == "Y" ]]; then
-	    aomp_major=15
-	    aomp_minor=0-2
-	    wget https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
-	    sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
-	    export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
-	    export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
-	    ls -lrt /usr/lib | grep aomp ||true
-	else
-	    aocc_version=3.2.0
-	    aocc_dir=aocc-compiler-${aocc_version}
-	    curl -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
-	    tar xf ${aocc_dir}.tar
-	    ./${aocc_dir}/install.sh
-	    source setenv_AOCC.sh
-	    pwd
-	fi
-	flang -v
-	which flang
-    fi
-    if [[ "$FC" == "amdflang" ]]; then
-	sudo apt-get install -y wget gnupg2 coreutils dialog tzdata
-	rocm_version=5.2
-	wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  sudo apt-key add -
-	echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list
-	sudo apt-get  update -y && sudo apt-get -y install rocm-llvm openmp-extras
-	export PATH=/opt/rocm/bin:$PATH
-	export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
-	amdflang -v
-	amdclang -v
-    fi
-    if [[ "$FC" == "nvfortran" ]]; then
-	sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
-	nv_major=22
-	nv_minor=9
-	nverdot="$nv_major"."$nv_minor"
-	nverdash="$nv_major"-"$nv_minor"
-	arch_dpkg=`dpkg --print-architecture`
-	echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list
-	echo '*** added hpc-sdk source to /etc/aps ***'
-	ls -lrt /etc/apt/sources.list.d/ || true
-	ls -lrt	/etc/apt/sources.list.d/nvhpc.list || true
-	sudo cat /etc/apt/sources.list.d/nvhpc.list || true
-	sudo apt-get update -y
-	apt-cache search nvhpc
-        sudo apt-get install -y nvhpc-"$nverdash"
-	export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
-	export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
-	sudo /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
-
-	export FC=nvfortran
-	export CC=gcc
-	nvfortran -V
-	which nvfortran
-    fi
-    fi
 fi
diff --git a/travis/cache_fetch.sh b/travis/cache_fetch.sh
index 840bb05656..f0a9b1932f 100755
--- a/travis/cache_fetch.sh
+++ b/travis/cache_fetch.sh
@@ -1,4 +1,5 @@
 #!/bin/bash
+set -v
           ls -Rla ~/cache
           [ -d ~/cache/libext ] && rsync -av ~/cache/libext/* src/libext/.  
           [ -d ~/cache/simint/simint_install/lib ] && \
@@ -7,3 +8,7 @@
           [ -f ~/cache/tarballs/dftd3.tgz ] && rsync -av ~/cache/tarballs/dftd3.tgz  src/nwpw/nwpwlib/nwpwxc/dftd3.tgz  || true
           [ -f ~/cache/libxc/install/lib/libxc.a ] && rsync -av ~/cache/libxc/install src/libext/libxc/. || true
           echo "cache fetched"
+	  echo " mpich debug "
+	  ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich/mpich/../../include || true
+	  ls -lart /home/runner/work/nwchem/nwchem/src/libext/include || true
+	  ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich || true
diff --git a/travis/cache_store.sh b/travis/cache_store.sh
index 0b26d89a42..3eeb71ab8a 100755
--- a/travis/cache_store.sh
+++ b/travis/cache_store.sh
@@ -1,7 +1,7 @@
 #!/bin/bash
-          mkdir -p ~/apps || true
           mkdir -p ~/cache/libext/lib  ~/cache/libext/bin  ~/cache/libext/include ~/cache/libext/mpich || true
           mkdir -p ~/cache/libext/mpich/mpich || true
+          mkdir -p ~/cache/libext/lib  ~/cache/libext/bin  ~/cache/libext/include || true
           mkdir -p ~/cache/simint/simint_install || true
           mkdir -p ~/cache/tarballs || true
           mkdir -p ~/cache/libxc || true
@@ -14,3 +14,6 @@
           [ -f "src/libext/libxc/install/lib/libxc.a" ] && rsync -av  src/libext/libxc/install ~/cache/libxc/. || true
           echo "cache stored"
           ls -Rla ~/cache
+	  du -sh ~/cache
+	  du -sh ~/cache/* || true
+	  du -sh ~/cache/*/* || true
diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 0b52fd1f16..0b0f22316e 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -20,6 +20,9 @@ if [[ "$NWCHEM_MODULES" == "tce" ]]; then
     export IPCCSD=1
 fi
 cd $TRAVIS_BUILD_DIR/src
+echo ===== log for ducc directory =====
+ git log tce/ducc |head -40
+echo ==================================
 #FDOPT="-O0 -g"
 export MPICH_FC=$FC
 if [[ "$arch" == "aarch64" ]]; then 
@@ -40,7 +43,7 @@ if [[ "$arch" == "aarch64" ]]; then
     fi
 else
     if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
-	FOPT=-O2
+#	FOPT=-O2
     if [[ -z "$BUILD_OPENBLAS" ]] ; then
 	if [[ "$os" == "Darwin" ]]; then
  	    export BLASOPT="-L$MKLROOT  -Wl,-rpath,${MKLROOT}/lib -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core  -lpthread -lm -ldl  -L`gfortran -print-file-name=libquadmath.0.dylib|sed -e s'/libquadmath.0.dylib//'` "
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index 3cefc4935f..bd39f52b92 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -25,8 +25,8 @@ echo NWCHEM_TOP is $NWCHEM_TOP
 export USE_MPI=y
 if [[ "$FC" == "flang" ]]; then
     if [[ "USE_AOMP" == "Y" ]]; then
-	aomp_major=15
-	aomp_minor=0-2
+	aomp_major=16
+	aomp_minor=0-3
 	export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
 	export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
     else
@@ -37,11 +37,12 @@ fi
 if [[ "$FC" == "amdflang" ]]; then
     export PATH=/opt/rocm/bin:$PATH
     export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
+     export BUILD_MPICH=1
 fi
 
 if [[ "$FC" == "nvfortran" ]]; then
-     nv_major=22
-     nv_minor=9
+     nv_major=23
+     nv_minor=7
      nverdot="$nv_major"."$nv_minor"
      export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
      export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
@@ -188,3 +189,9 @@ if [[ "$FC" == "gfortran" ]]; then
      export NWCHEM_MODULES=$(echo $NWCHEM_MODULES |sed  's/xtb//')
    fi
 fi
+
+if [[ "$USE_LIBXC" == "-1" ]]; then
+    unset USE_LIBXC
+    export LIBXC_LIB=/usr/lib/x86_64-linux-gnu
+    export LIBXC_INCLUDE=/usr/include
+fi
diff --git a/travis/run_qas.sh b/travis/run_qas.sh
index c5f24973b9..f25eedf020 100755
--- a/travis/run_qas.sh
+++ b/travis/run_qas.sh
@@ -113,6 +113,7 @@ fi
 # check if dft is among modules
      if [[ ! $(grep -i dft $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then
 	 cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+
+	 cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs bas_details
 	 cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs adft_he2+
 	 if [[ ! $(grep -i prop $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs prop_mep_gcube
@@ -122,7 +123,7 @@ fi
 	 fi
          if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then
   	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co
-             cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell
+             cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry
          fi
      else
 	 echo ' dft_input stubbed'
@@ -158,16 +159,22 @@ fi
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_pyridine
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftgrad_h2o_cis_lda
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs x2c-h2se
-	   if [[ ! -z "$USE_LIBXC" ]]; then
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dftd3_c6cn
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs xe-zora-mp-so
+	   if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then
 	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
 	   fi
+	   if [[ ! -z "$BUILD_ELPA" ]]; then
+	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_siosi3_elpa
+	   fi
 	 fi
        if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then
 	   if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then
 	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ccsdt_w3pvdz ccsdt_ompt_w3pvdz
-	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 auh2o aump2
+	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 grad_ozone auh2o aump2
 	   fi
        fi
        if [[ ! $(grep -i pspw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/pspw_input/') ]]; then